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 2ba1_1_I DATA FIRST_RESID 1 DATA SEQUENCE MPEDILVDIK RDYVLSKLRD NERIDGRGFD EFRKVEIIPN VIEKAEGSAL DATA SEQUENCE VKLGDTQVVV GVKMQPGEPY PDTPDRGVII VNAELVXXXX XXXXXXXPDE DATA SEQUENCE NSIELARVVD RGIRESEAVD LSKLVIEEGE KVWIVFVDIH ALDDDGNLLD DATA SEQUENCE ASALAAIAAL MNTKVPAERF DLGEDYLLPV RDLPVSVTSL IVGNKYLVDP DATA SEQUENCE SREEMSVGDT TLTITTDKDD NVVAMQKSGG YLLDEKLFDE LLDVSINCAR DATA SEQUENCE KLREKFKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 P HA -0.071 nan 4.420 nan 0.000 0.217 2 P C 0.942 178.243 177.300 0.001 0.000 1.151 2 P CA 1.431 64.532 63.100 0.002 0.000 0.828 2 P CB -0.019 31.681 31.700 0.001 0.000 0.788 3 E N 0.386 120.587 120.200 0.002 0.000 2.347 3 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 3 E C 1.367 177.969 176.600 0.002 0.000 1.008 3 E CA 0.776 57.177 56.400 0.001 0.000 0.852 3 E CB -0.694 29.008 29.700 0.002 0.000 0.783 3 E HN 0.361 nan 8.360 nan 0.000 0.505 4 D N 0.467 120.869 120.400 0.003 0.000 2.144 4 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 4 D C 1.776 178.078 176.300 0.005 0.000 0.978 4 D CA 0.457 54.460 54.000 0.005 0.000 0.833 4 D CB -0.169 40.634 40.800 0.005 0.000 0.961 4 D HN 0.116 nan 8.370 nan 0.000 0.470 5 I N 0.521 121.093 120.570 0.003 0.000 2.118 5 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 5 I C 2.362 178.480 176.117 0.002 0.000 1.070 5 I CA 1.093 62.395 61.300 0.003 0.000 1.327 5 I CB -0.470 37.530 38.000 0.001 0.000 1.034 5 I HN 0.044 nan 8.210 nan 0.000 0.405 6 L N -0.523 120.699 121.223 -0.001 0.000 2.079 6 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 6 L C 2.455 179.326 176.870 0.001 0.000 1.081 6 L CA 0.970 55.808 54.840 -0.003 0.000 0.752 6 L CB -0.340 41.715 42.059 -0.006 0.000 0.896 6 L HN 0.123 nan 8.230 nan 0.000 0.433 7 V N -0.809 119.108 119.914 0.005 0.000 2.453 7 V HA -0.229 3.890 4.120 -0.000 0.000 0.247 7 V C 1.964 178.068 176.094 0.016 0.000 1.048 7 V CA 1.520 63.826 62.300 0.011 0.000 1.049 7 V CB -0.441 31.388 31.823 0.009 0.000 0.672 7 V HN 0.426 nan 8.190 nan 0.000 0.457 8 D N 0.193 120.601 120.400 0.014 0.000 2.178 8 D HA -0.105 4.534 4.640 -0.000 0.000 0.202 8 D C 2.092 178.407 176.300 0.025 0.000 0.974 8 D CA 1.087 55.097 54.000 0.017 0.000 0.841 8 D CB 0.054 40.862 40.800 0.013 0.000 0.953 8 D HN 0.293 nan 8.370 nan 0.000 0.478 9 I N 0.981 121.564 120.570 0.022 0.000 2.286 9 I HA -0.173 3.996 4.170 -0.000 0.000 0.245 9 I C 2.313 178.463 176.117 0.055 0.000 1.104 9 I CA 0.775 62.092 61.300 0.029 0.000 1.397 9 I CB -0.876 37.129 38.000 0.009 0.000 1.072 9 I HN -0.076 nan 8.210 nan 0.000 0.417 10 K N 1.798 122.225 120.400 0.044 0.000 2.103 10 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 10 K C 2.244 178.911 176.600 0.111 0.000 1.048 10 K CA 1.500 57.832 56.287 0.076 0.000 0.930 10 K CB -0.428 32.098 32.500 0.043 0.000 0.716 10 K HN 0.195 nan 8.250 nan 0.000 0.444 11 R N -0.002 120.538 120.500 0.067 0.000 2.092 11 R HA -0.112 4.227 4.340 -0.000 0.000 0.231 11 R C 1.202 177.536 176.300 0.057 0.000 1.119 11 R CA 1.896 58.026 56.100 0.051 0.000 0.970 11 R CB -0.248 30.069 30.300 0.029 0.000 0.864 11 R HN 0.178 nan 8.270 nan 0.000 0.440 12 D N -0.558 119.885 120.400 0.071 0.000 2.144 12 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 12 D C 1.429 177.788 176.300 0.098 0.000 0.978 12 D CA 0.898 54.939 54.000 0.067 0.000 0.833 12 D CB -0.216 40.623 40.800 0.065 0.000 0.961 12 D HN 0.257 nan 8.370 nan 0.000 0.470 13 Y N 1.242 121.541 120.300 -0.002 0.000 2.133 13 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 13 Y C 2.208 178.108 175.900 0.001 0.000 1.134 13 Y CA 1.070 59.169 58.100 -0.001 0.000 1.133 13 Y CB -0.527 37.931 38.460 -0.003 0.000 0.987 13 Y HN -0.210 nan 8.280 nan 0.000 0.502 14 V N 0.550 120.456 119.914 -0.013 0.000 2.332 14 V HA -0.338 3.781 4.120 -0.000 0.000 0.248 14 V C 2.533 178.567 176.094 -0.101 0.000 1.055 14 V CA 2.087 64.329 62.300 -0.097 0.000 1.038 14 V CB -0.811 31.016 31.823 0.006 0.000 0.651 14 V HN 0.450 nan 8.190 nan 0.000 0.450 15 L N -0.108 121.085 121.223 -0.049 0.000 2.191 15 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 15 L C 2.679 179.510 176.870 -0.064 0.000 1.103 15 L CA 1.676 56.491 54.840 -0.042 0.000 0.769 15 L CB -0.532 41.516 42.059 -0.018 0.000 0.908 15 L HN 0.448 nan 8.230 nan 0.000 0.438 16 S N -0.224 115.421 115.700 -0.093 0.000 2.368 16 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 16 S C 2.044 176.564 174.600 -0.133 0.000 1.029 16 S CA 1.021 59.161 58.200 -0.099 0.000 0.988 16 S CB 0.059 63.202 63.200 -0.096 0.000 0.838 16 S HN 0.260 nan 8.310 nan 0.000 0.462 17 K N 1.099 121.368 120.400 -0.218 0.000 2.155 17 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 17 K C 2.093 178.653 176.600 -0.067 0.000 1.052 17 K CA 0.425 56.601 56.287 -0.184 0.000 0.948 17 K CB -0.737 31.591 32.500 -0.286 0.000 0.728 17 K HN 0.402 nan 8.250 nan 0.000 0.448 18 L N 0.692 121.889 121.223 -0.045 0.000 2.046 18 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 18 L C 2.461 179.319 176.870 -0.021 0.000 1.077 18 L CA 1.173 56.020 54.840 0.010 0.000 0.747 18 L CB -0.137 41.914 42.059 -0.013 0.000 0.896 18 L HN 0.158 nan 8.230 nan 0.000 0.432 19 R N -0.512 119.965 120.500 -0.039 0.000 2.241 19 R HA -0.186 4.154 4.340 -0.000 0.000 0.224 19 R C 0.588 176.870 176.300 -0.030 0.000 1.101 19 R CA 1.280 57.356 56.100 -0.039 0.000 0.995 19 R CB -0.058 30.221 30.300 -0.036 0.000 0.870 19 R HN 0.266 nan 8.270 nan 0.000 0.463 20 D N -0.745 119.642 120.400 -0.023 0.000 2.559 20 D HA 0.019 4.659 4.640 -0.000 0.000 0.234 20 D C -0.642 175.669 176.300 0.017 0.000 1.226 20 D CA -0.216 53.776 54.000 -0.013 0.000 0.830 20 D CB -0.221 40.565 40.800 -0.024 0.000 1.028 20 D HN -0.019 nan 8.370 nan 0.000 0.492 21 N N 0.844 119.569 118.700 0.043 0.000 2.740 21 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 21 N C -1.309 174.341 175.510 0.234 0.000 1.062 21 N CA 1.018 54.151 53.050 0.139 0.000 0.704 21 N CB -0.639 37.898 38.487 0.083 0.000 0.968 21 N HN 0.478 nan 8.380 nan 0.000 0.547 22 E N -0.240 120.061 120.200 0.168 0.000 2.367 22 E HA 0.439 4.789 4.350 -0.000 0.000 0.273 22 E C -0.541 176.021 176.600 -0.064 0.000 0.903 22 E CA -0.911 55.493 56.400 0.007 0.000 0.764 22 E CB 1.661 31.332 29.700 -0.049 0.000 1.252 22 E HN 0.153 nan 8.360 nan 0.000 0.446 23 R N 1.519 121.884 120.500 -0.225 0.000 2.604 23 R HA 0.358 4.697 4.340 -0.000 0.000 0.287 23 R C 1.555 177.775 176.300 -0.134 0.000 0.970 23 R CA -0.391 55.590 56.100 -0.199 0.000 0.946 23 R CB 1.062 31.165 30.300 -0.329 0.000 1.127 23 R HN 0.648 nan 8.270 nan 0.000 0.473 24 I N -0.963 119.556 120.570 -0.086 0.000 2.530 24 I HA -0.212 3.958 4.170 -0.000 0.000 0.257 24 I C 0.573 176.692 176.117 0.003 0.000 1.179 24 I CA 1.651 62.940 61.300 -0.019 0.000 1.440 24 I CB -0.289 37.763 38.000 0.086 0.000 1.087 24 I HN 0.578 nan 8.210 nan 0.000 0.440 25 D N 0.498 120.877 120.400 -0.035 0.000 2.369 25 D HA 0.194 4.834 4.640 -0.000 0.000 0.211 25 D C 1.622 177.892 176.300 -0.051 0.000 1.077 25 D CA 0.518 54.501 54.000 -0.029 0.000 0.842 25 D CB 0.256 41.039 40.800 -0.028 0.000 0.947 25 D HN 0.494 nan 8.370 nan 0.000 0.509 26 G N 0.384 109.132 108.800 -0.086 0.000 2.176 26 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.253 26 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.253 26 G C 0.399 175.219 174.900 -0.133 0.000 0.979 26 G CA -0.061 44.979 45.100 -0.100 0.000 0.641 26 G HN 0.442 nan 8.290 nan 0.000 0.530 27 R N 0.352 120.759 120.500 -0.155 0.000 2.801 27 R HA 0.484 4.823 4.340 -0.000 0.000 0.273 27 R C 1.355 177.492 176.300 -0.273 0.000 1.080 27 R CA 0.636 56.640 56.100 -0.160 0.000 1.197 27 R CB 0.232 30.451 30.300 -0.136 0.000 1.109 27 R HN 0.339 nan 8.270 nan 0.000 0.535 28 G N -0.043 108.638 108.800 -0.198 0.000 2.504 28 G HA2 0.192 4.152 3.960 -0.000 0.000 0.288 28 G HA3 0.192 4.152 3.960 -0.000 0.000 0.288 28 G C -0.038 174.707 174.900 -0.259 0.000 1.182 28 G CA -0.633 44.333 45.100 -0.224 0.000 0.894 28 G HN 0.563 nan 8.290 nan 0.000 0.521 29 F N -0.277 119.684 119.950 0.019 0.000 2.546 29 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 29 F C 1.811 177.714 175.800 0.172 0.000 1.120 29 F CA 1.020 59.045 58.000 0.043 0.000 1.456 29 F CB 0.353 39.304 39.000 -0.081 0.000 1.088 29 F HN 0.438 nan 8.300 nan 0.000 0.572 30 D N -1.053 119.512 120.400 0.275 0.000 2.535 30 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 30 D C 0.044 176.455 176.300 0.185 0.000 1.238 30 D CA -0.051 54.097 54.000 0.248 0.000 0.824 30 D CB -0.577 40.369 40.800 0.244 0.000 1.045 30 D HN 0.257 nan 8.370 nan 0.000 0.500 31 E N 0.280 120.550 120.200 0.116 0.000 2.156 31 E HA 0.278 4.627 4.350 -0.000 0.000 0.279 31 E C -0.917 175.746 176.600 0.105 0.000 0.965 31 E CA -0.648 55.821 56.400 0.116 0.000 0.789 31 E CB 0.863 30.586 29.700 0.039 0.000 1.098 31 E HN -0.129 nan 8.360 nan 0.000 0.397 32 F N 2.345 122.305 119.950 0.017 0.000 2.378 32 F HA 0.291 4.818 4.527 -0.001 0.000 0.319 32 F C 1.224 177.026 175.800 0.003 0.000 1.155 32 F CA -0.112 57.897 58.000 0.015 0.000 1.157 32 F CB 0.741 39.753 39.000 0.020 0.000 1.252 32 F HN 0.430 nan 8.300 nan 0.000 0.550 33 R N 0.650 121.236 120.500 0.144 0.000 2.652 33 R HA 0.206 4.546 4.340 -0.000 0.000 0.272 33 R C -0.378 175.996 176.300 0.124 0.000 1.162 33 R CA -0.747 55.406 56.100 0.087 0.000 1.199 33 R CB 0.224 30.551 30.300 0.044 0.000 1.166 33 R HN 0.448 nan 8.270 nan 0.000 0.597 34 K N 0.587 121.029 120.400 0.069 0.000 2.448 34 K HA 0.081 4.401 4.320 -0.000 0.000 0.278 34 K C -0.947 175.685 176.600 0.054 0.000 1.009 34 K CA 0.041 56.358 56.287 0.051 0.000 0.995 34 K CB 0.488 33.003 32.500 0.025 0.000 0.917 34 K HN 0.189 nan 8.250 nan 0.000 0.481 35 V N 3.943 123.876 119.914 0.031 0.000 2.513 35 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 35 V C -0.621 175.452 176.094 -0.034 0.000 1.035 35 V CA -0.581 61.724 62.300 0.008 0.000 0.889 35 V CB 1.558 33.369 31.823 -0.021 0.000 0.988 35 V HN 0.885 nan 8.190 nan 0.000 0.440 36 E N 4.270 124.446 120.200 -0.040 0.000 2.260 36 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 36 E C -1.602 174.949 176.600 -0.081 0.000 0.887 36 E CA -0.533 55.831 56.400 -0.059 0.000 0.777 36 E CB 1.574 31.253 29.700 -0.034 0.000 1.205 36 E HN 0.649 nan 8.360 nan 0.000 0.414 37 I N 6.300 126.793 120.570 -0.128 0.000 2.355 37 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 37 I C -0.490 175.563 176.117 -0.107 0.000 0.999 37 I CA -0.676 60.534 61.300 -0.149 0.000 1.163 37 I CB 1.246 39.064 38.000 -0.303 0.000 1.316 37 I HN 0.481 nan 8.210 nan 0.000 0.454 38 I N 8.638 129.168 120.570 -0.066 0.000 2.437 38 I HA 0.337 4.507 4.170 -0.000 0.000 0.279 38 I C -2.314 173.785 176.117 -0.030 0.000 1.028 38 I CA -1.788 59.486 61.300 -0.044 0.000 1.142 38 I CB 1.438 39.419 38.000 -0.031 0.000 1.266 38 I HN 0.282 nan 8.210 nan 0.000 0.461 39 P HA 0.210 nan 4.420 nan 0.000 0.278 39 P C -0.706 176.588 177.300 -0.011 0.000 1.258 39 P CA -0.245 62.847 63.100 -0.013 0.000 0.811 39 P CB 0.629 32.324 31.700 -0.008 0.000 1.063 40 N N -1.080 117.616 118.700 -0.007 0.000 2.726 40 N HA -0.109 4.631 4.740 -0.000 0.000 0.253 40 N C 0.335 175.839 175.510 -0.009 0.000 1.059 40 N CA -0.070 52.975 53.050 -0.008 0.000 0.701 40 N CB -1.703 36.779 38.487 -0.009 0.000 0.899 40 N HN 0.119 nan 8.380 nan 0.000 0.548 41 V N -0.727 119.182 119.914 -0.009 0.000 3.590 41 V HA 0.179 4.299 4.120 -0.000 0.000 0.265 41 V C 0.451 176.537 176.094 -0.013 0.000 1.239 41 V CA 0.777 63.071 62.300 -0.011 0.000 1.117 41 V CB 0.187 32.004 31.823 -0.010 0.000 0.818 41 V HN 0.333 nan 8.190 nan 0.000 0.451 42 I N 1.017 121.580 120.570 -0.011 0.000 2.563 42 I HA 0.284 4.454 4.170 -0.000 0.000 0.276 42 I C 1.247 177.359 176.117 -0.009 0.000 1.074 42 I CA -0.356 60.937 61.300 -0.013 0.000 1.124 42 I CB 1.692 39.684 38.000 -0.014 0.000 1.225 42 I HN 0.046 nan 8.210 nan 0.000 0.482 43 E N 4.440 124.634 120.200 -0.010 0.000 2.153 43 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 43 E C 0.840 177.436 176.600 -0.006 0.000 0.988 43 E CA 1.057 57.452 56.400 -0.008 0.000 0.811 43 E CB -0.189 29.507 29.700 -0.008 0.000 0.746 43 E HN 0.485 nan 8.360 nan 0.000 0.466 44 K N 1.040 121.436 120.400 -0.005 0.000 2.668 44 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 44 K C -0.143 176.460 176.600 0.005 0.000 1.016 44 K CA 0.177 56.464 56.287 -0.001 0.000 1.131 44 K CB 0.028 32.526 32.500 -0.004 0.000 0.891 44 K HN 0.094 nan 8.250 nan 0.000 0.499 45 A N 0.322 123.143 122.820 0.003 0.000 2.356 45 A HA 0.277 4.597 4.320 -0.000 0.000 0.310 45 A C 0.135 177.718 177.584 -0.002 0.000 1.075 45 A CA -0.682 51.360 52.037 0.008 0.000 0.746 45 A CB 1.109 20.113 19.000 0.007 0.000 1.221 45 A HN 0.102 nan 8.150 nan 0.000 0.443 46 E N 0.993 121.190 120.200 -0.005 0.000 2.273 46 E HA 0.131 4.481 4.350 -0.000 0.000 0.198 46 E C 0.944 177.514 176.600 -0.051 0.000 1.002 46 E CA 1.833 58.208 56.400 -0.041 0.000 0.828 46 E CB 0.114 29.769 29.700 -0.076 0.000 0.747 46 E HN 0.911 nan 8.360 nan 0.000 0.491 47 G N -1.480 107.304 108.800 -0.027 0.000 2.646 47 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 47 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 47 G C -1.239 173.660 174.900 -0.001 0.000 1.445 47 G CA -0.165 44.922 45.100 -0.021 0.000 0.814 47 G HN 0.286 nan 8.290 nan 0.000 0.495 48 S N -1.530 114.172 115.700 0.004 0.000 2.686 48 S HA 0.896 5.366 4.470 -0.000 0.000 0.273 48 S C -0.960 173.648 174.600 0.014 0.000 1.060 48 S CA 0.204 58.412 58.200 0.013 0.000 0.845 48 S CB 1.061 64.266 63.200 0.008 0.000 1.086 48 S HN 2.690 nan 8.310 nan 0.000 0.461 49 A N 0.592 123.424 122.820 0.019 0.000 2.577 49 A HA 0.741 5.060 4.320 -0.000 0.000 0.297 49 A C -1.718 175.875 177.584 0.015 0.000 1.060 49 A CA -0.627 51.418 52.037 0.014 0.000 0.697 49 A CB 1.379 20.392 19.000 0.022 0.000 1.281 49 A HN 1.914 nan 8.150 nan 0.000 0.402 50 L N 2.128 123.353 121.223 0.003 0.000 2.317 50 L HA 0.842 5.182 4.340 -0.000 0.000 0.281 50 L C -1.128 175.741 176.870 -0.001 0.000 1.024 50 L CA -0.342 54.502 54.840 0.006 0.000 0.810 50 L CB 1.697 43.756 42.059 -0.000 0.000 1.240 50 L HN 0.517 nan 8.230 nan 0.000 0.427 51 V N 5.009 124.929 119.914 0.011 0.000 2.531 51 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 51 V C -0.485 175.619 176.094 0.015 0.000 1.034 51 V CA -0.798 61.505 62.300 0.004 0.000 0.865 51 V CB 1.869 33.703 31.823 0.017 0.000 0.995 51 V HN 0.699 nan 8.190 nan 0.000 0.424 52 K N 4.460 124.864 120.400 0.006 0.000 2.339 52 K HA 0.604 4.924 4.320 -0.000 0.000 0.264 52 K C -1.322 175.295 176.600 0.029 0.000 0.986 52 K CA -0.767 55.529 56.287 0.016 0.000 0.866 52 K CB 2.057 34.561 32.500 0.007 0.000 1.103 52 K HN 0.399 nan 8.250 nan 0.000 0.441 53 L N 3.374 124.625 121.223 0.047 0.000 2.324 53 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 53 L C 0.516 177.418 176.870 0.053 0.000 1.012 53 L CA 0.695 55.580 54.840 0.075 0.000 0.859 53 L CB 0.606 42.731 42.059 0.110 0.000 1.224 53 L HN 0.917 nan 8.230 nan 0.000 0.429 54 G N 4.418 113.246 108.800 0.046 0.000 2.591 54 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.298 54 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.298 54 G C 0.490 175.403 174.900 0.020 0.000 1.195 54 G CA 0.577 45.693 45.100 0.027 0.000 0.989 54 G HN 0.563 nan 8.290 nan 0.000 0.551 55 D N 1.043 121.452 120.400 0.016 0.000 2.349 55 D HA 0.245 4.885 4.640 -0.000 0.000 0.214 55 D C 1.162 177.472 176.300 0.018 0.000 1.063 55 D CA 0.846 54.855 54.000 0.014 0.000 0.847 55 D CB 0.094 40.900 40.800 0.010 0.000 0.933 55 D HN 0.338 nan 8.370 nan 0.000 0.513 56 T N 1.696 116.263 114.554 0.023 0.000 2.870 56 T HA 0.219 4.568 4.350 -0.000 0.000 0.300 56 T C 0.210 174.930 174.700 0.033 0.000 0.989 56 T CA 0.026 62.142 62.100 0.028 0.000 1.139 56 T CB 0.915 69.802 68.868 0.032 0.000 0.920 56 T HN -0.023 nan 8.240 nan 0.000 0.537 57 Q N 1.977 121.798 119.800 0.034 0.000 2.356 57 Q HA 0.691 5.031 4.340 -0.000 0.000 0.270 57 Q C -1.349 174.680 176.000 0.048 0.000 1.058 57 Q CA -0.917 54.908 55.803 0.037 0.000 0.802 57 Q CB 2.667 31.424 28.738 0.032 0.000 1.303 57 Q HN 0.377 nan 8.270 nan 0.000 0.444 58 V N 1.783 121.728 119.914 0.051 0.000 2.808 58 V HA 0.491 4.611 4.120 -0.000 0.000 0.308 58 V C -0.637 175.496 176.094 0.064 0.000 1.099 58 V CA -0.823 61.516 62.300 0.065 0.000 0.920 58 V CB 2.175 34.036 31.823 0.063 0.000 1.014 58 V HN 0.535 nan 8.190 nan 0.000 0.425 59 V N 4.109 124.074 119.914 0.085 0.000 2.628 59 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 59 V C -0.552 175.592 176.094 0.084 0.000 1.045 59 V CA -0.652 61.688 62.300 0.066 0.000 0.905 59 V CB 2.142 33.991 31.823 0.042 0.000 0.997 59 V HN 0.615 nan 8.190 nan 0.000 0.436 60 V N 2.748 122.700 119.914 0.064 0.000 2.525 60 V HA 0.787 4.906 4.120 -0.000 0.000 0.299 60 V C 0.382 176.508 176.094 0.054 0.000 1.034 60 V CA -0.267 62.075 62.300 0.069 0.000 0.863 60 V CB 1.894 33.757 31.823 0.067 0.000 0.999 60 V HN 1.011 nan 8.190 nan 0.000 0.423 61 G N 2.924 111.759 108.800 0.059 0.000 2.432 61 G HA2 0.677 4.636 3.960 -0.000 0.000 0.331 61 G HA3 0.677 4.636 3.960 -0.000 0.000 0.331 61 G C -1.304 173.632 174.900 0.060 0.000 1.170 61 G CA -0.608 44.520 45.100 0.046 0.000 0.943 61 G HN 0.562 nan 8.290 nan 0.000 0.483 62 V N 2.618 122.561 119.914 0.048 0.000 2.443 62 V HA 0.439 4.559 4.120 -0.000 0.000 0.293 62 V C -0.744 175.388 176.094 0.064 0.000 1.021 62 V CA -1.067 61.269 62.300 0.059 0.000 0.848 62 V CB 1.548 33.383 31.823 0.020 0.000 0.998 62 V HN 0.558 nan 8.190 nan 0.000 0.424 63 K N 5.565 126.044 120.400 0.132 0.000 2.244 63 K HA 0.719 5.039 4.320 -0.000 0.000 0.260 63 K C -0.834 175.900 176.600 0.225 0.000 0.951 63 K CA -0.414 55.964 56.287 0.150 0.000 0.826 63 K CB 2.297 34.874 32.500 0.129 0.000 1.108 63 K HN 0.596 nan 8.250 nan 0.000 0.433 64 M N 2.667 122.348 119.600 0.135 0.000 2.393 64 M HA 0.315 4.795 4.480 -0.000 0.000 0.316 64 M C -0.610 175.835 176.300 0.242 0.000 1.087 64 M CA -0.627 54.738 55.300 0.107 0.000 0.937 64 M CB 2.260 34.709 32.600 -0.252 0.000 1.668 64 M HN 0.476 nan 8.290 nan 0.000 0.438 65 Q N 2.592 122.596 119.800 0.340 0.000 2.352 65 Q HA 0.581 4.921 4.340 -0.000 0.000 0.270 65 Q C -3.127 172.845 176.000 -0.047 0.000 1.006 65 Q CA -1.943 53.907 55.803 0.078 0.000 0.880 65 Q CB 2.478 31.322 28.738 0.176 0.000 1.392 65 Q HN 0.287 nan 8.270 nan 0.000 0.401 66 P HA 0.280 nan 4.420 nan 0.000 0.268 66 P C -0.348 176.801 177.300 -0.252 0.000 1.205 66 P CA 0.549 63.292 63.100 -0.595 0.000 0.771 66 P CB 1.194 32.393 31.700 -0.835 0.000 0.858 67 G N 1.576 110.257 108.800 -0.200 0.000 2.600 67 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 67 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 67 G C -1.300 173.522 174.900 -0.132 0.000 1.408 67 G CA -0.783 44.245 45.100 -0.120 0.000 0.782 67 G HN 0.572 nan 8.290 nan 0.000 0.482 68 E N 1.017 121.148 120.200 -0.117 0.000 2.289 68 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 68 E C -2.241 174.264 176.600 -0.160 0.000 1.032 68 E CA -1.429 54.901 56.400 -0.117 0.000 0.854 68 E CB 1.547 31.191 29.700 -0.093 0.000 1.046 68 E HN 0.282 nan 8.360 nan 0.000 0.409 69 P HA -0.015 nan 4.420 nan 0.000 0.274 69 P C -0.785 176.452 177.300 -0.105 0.000 1.246 69 P CA -0.254 62.787 63.100 -0.098 0.000 0.795 69 P CB 0.410 32.103 31.700 -0.012 0.000 1.006 70 Y N 0.864 121.153 120.300 -0.019 0.000 2.550 70 Y HA -0.000 4.549 4.550 -0.000 0.000 0.343 70 Y C -0.353 175.540 175.900 -0.012 0.000 1.245 70 Y CA -0.999 57.092 58.100 -0.014 0.000 1.462 70 Y CB -0.794 37.658 38.460 -0.014 0.000 1.340 70 Y HN 0.397 nan 8.280 nan 0.000 0.604 71 P HA -0.194 nan 4.420 nan 0.000 0.216 71 P C 0.602 177.946 177.300 0.072 0.000 1.153 71 P CA 1.758 64.905 63.100 0.077 0.000 0.848 71 P CB 0.365 32.102 31.700 0.061 0.000 0.787 72 D N -0.022 120.428 120.400 0.083 0.000 2.178 72 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 72 D C 0.938 177.261 176.300 0.039 0.000 0.974 72 D CA 1.529 55.555 54.000 0.043 0.000 0.841 72 D CB -0.101 40.709 40.800 0.016 0.000 0.953 72 D HN 0.321 nan 8.370 nan 0.000 0.478 73 T N -0.529 114.067 114.554 0.070 0.000 3.416 73 T HA 0.280 4.630 4.350 -0.000 0.000 0.245 73 T C -2.482 172.258 174.700 0.068 0.000 1.081 73 T CA -1.530 60.604 62.100 0.057 0.000 1.190 73 T CB 1.346 70.241 68.868 0.044 0.000 1.068 73 T HN -0.082 nan 8.240 nan 0.000 0.580 74 P HA 0.164 nan 4.420 nan 0.000 0.272 74 P C 0.280 177.598 177.300 0.029 0.000 1.248 74 P CA 0.365 63.486 63.100 0.034 0.000 0.799 74 P CB 0.397 32.108 31.700 0.019 0.000 0.997 75 D N -1.928 118.484 120.400 0.021 0.000 3.041 75 D HA -0.186 4.453 4.640 -0.000 0.000 0.220 75 D C -0.466 175.853 176.300 0.032 0.000 1.157 75 D CA 1.120 55.133 54.000 0.021 0.000 0.876 75 D CB -1.089 39.721 40.800 0.016 0.000 1.107 75 D HN 0.393 nan 8.370 nan 0.000 0.422 76 R N -0.348 120.178 120.500 0.043 0.000 2.515 76 R HA 0.693 5.033 4.340 -0.000 0.000 0.291 76 R C 0.494 176.837 176.300 0.072 0.000 1.046 76 R CA 0.012 56.147 56.100 0.057 0.000 0.914 76 R CB 1.496 31.833 30.300 0.061 0.000 1.191 76 R HN 0.098 nan 8.270 nan 0.000 0.435 77 G N 1.289 110.134 108.800 0.075 0.000 2.667 77 G HA2 0.367 4.327 3.960 -0.000 0.000 0.250 77 G HA3 0.367 4.327 3.960 -0.000 0.000 0.250 77 G C -0.922 174.027 174.900 0.082 0.000 1.212 77 G CA -0.269 44.881 45.100 0.083 0.000 0.874 77 G HN 0.384 nan 8.290 nan 0.000 0.561 78 V N 0.620 120.565 119.914 0.052 0.000 2.680 78 V HA 0.492 4.611 4.120 -0.000 0.000 0.309 78 V C -0.138 175.935 176.094 -0.035 0.000 1.052 78 V CA -0.519 61.812 62.300 0.052 0.000 0.908 78 V CB 1.787 33.596 31.823 -0.023 0.000 1.001 78 V HN 0.568 nan 8.190 nan 0.000 0.431 79 I N 5.288 125.847 120.570 -0.017 0.000 2.439 79 I HA 0.506 4.676 4.170 -0.000 0.000 0.285 79 I C -0.969 175.109 176.117 -0.066 0.000 1.021 79 I CA -0.284 60.974 61.300 -0.069 0.000 1.091 79 I CB 1.895 39.878 38.000 -0.029 0.000 1.242 79 I HN 0.414 nan 8.210 nan 0.000 0.439 80 I N 6.899 127.381 120.570 -0.147 0.000 2.382 80 I HA 0.389 4.558 4.170 -0.000 0.000 0.286 80 I C -0.494 175.638 176.117 0.025 0.000 1.002 80 I CA -0.817 60.444 61.300 -0.066 0.000 1.135 80 I CB 2.036 39.952 38.000 -0.141 0.000 1.288 80 I HN 0.170 nan 8.210 nan 0.000 0.448 81 V N 5.808 125.752 119.914 0.050 0.000 2.483 81 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 81 V C -0.387 175.756 176.094 0.083 0.000 1.035 81 V CA -0.574 61.767 62.300 0.068 0.000 0.896 81 V CB 1.785 33.635 31.823 0.046 0.000 0.986 81 V HN 0.722 nan 8.190 nan 0.000 0.447 82 N N 1.804 120.560 118.700 0.094 0.000 2.277 82 N HA 0.802 5.542 4.740 -0.000 0.000 0.286 82 N C -1.075 174.473 175.510 0.064 0.000 1.140 82 N CA -0.207 52.892 53.050 0.082 0.000 0.799 82 N CB 2.194 40.743 38.487 0.105 0.000 1.596 82 N HN 0.942 nan 8.380 nan 0.000 0.473 83 A N 1.260 124.104 122.820 0.040 0.000 2.380 83 A HA 0.718 5.038 4.320 -0.000 0.000 0.315 83 A C -1.302 176.271 177.584 -0.017 0.000 1.101 83 A CA -0.538 51.510 52.037 0.018 0.000 0.771 83 A CB 1.270 20.279 19.000 0.015 0.000 1.287 83 A HN 0.544 nan 8.150 nan 0.000 0.436 84 E N 1.275 121.430 120.200 -0.075 0.000 2.216 84 E HA 0.422 4.771 4.350 -0.000 0.000 0.260 84 E C -1.789 174.680 176.600 -0.220 0.000 0.880 84 E CA -0.542 55.763 56.400 -0.158 0.000 0.765 84 E CB 1.809 31.359 29.700 -0.250 0.000 1.174 84 E HN 0.364 nan 8.360 nan 0.000 0.417 85 L N 3.685 124.827 121.223 -0.135 0.000 2.324 85 L HA 0.329 4.668 4.340 -0.000 0.000 0.274 85 L C -0.100 176.717 176.870 -0.088 0.000 1.012 85 L CA -0.647 54.130 54.840 -0.105 0.000 0.859 85 L CB 1.180 43.209 42.059 -0.050 0.000 1.224 85 L HN 0.230 nan 8.230 nan 0.000 0.429 99 D N 0.082 120.484 120.400 0.004 0.000 2.144 99 D HA -0.146 4.493 4.640 -0.000 0.000 0.199 99 D C 1.521 177.826 176.300 0.009 0.000 0.984 99 D CA 1.622 55.626 54.000 0.005 0.000 0.834 99 D CB 0.178 40.982 40.800 0.007 0.000 0.955 99 D HN 0.486 nan 8.370 nan 0.000 0.465 100 E N -0.555 119.651 120.200 0.010 0.000 2.268 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 100 E C 1.301 177.909 176.600 0.014 0.000 0.995 100 E CA 0.767 57.175 56.400 0.013 0.000 0.836 100 E CB 0.096 29.803 29.700 0.013 0.000 0.763 100 E HN 0.192 nan 8.360 nan 0.000 0.491 101 N N -0.073 118.635 118.700 0.013 0.000 2.402 101 N HA -0.064 4.676 4.740 -0.000 0.000 0.174 101 N C 1.709 177.226 175.510 0.013 0.000 1.027 101 N CA 0.790 53.848 53.050 0.014 0.000 0.891 101 N CB -0.010 38.484 38.487 0.012 0.000 1.016 101 N HN 0.043 nan 8.380 nan 0.000 0.439 102 S N 1.090 116.794 115.700 0.008 0.000 2.368 102 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 102 S C 2.006 176.614 174.600 0.014 0.000 1.029 102 S CA 0.493 58.697 58.200 0.005 0.000 0.988 102 S CB -0.088 63.110 63.200 -0.003 0.000 0.838 102 S HN 0.151 nan 8.310 nan 0.000 0.462 103 I N 1.192 121.772 120.570 0.016 0.000 2.202 103 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 103 I C 2.647 178.777 176.117 0.022 0.000 1.091 103 I CA 1.637 62.949 61.300 0.021 0.000 1.368 103 I CB -0.427 37.585 38.000 0.020 0.000 1.058 103 I HN 0.447 nan 8.210 nan 0.000 0.410 104 E N 1.408 121.620 120.200 0.021 0.000 2.038 104 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 104 E C 2.345 178.961 176.600 0.026 0.000 1.000 104 E CA 1.545 57.959 56.400 0.023 0.000 0.803 104 E CB -0.171 29.544 29.700 0.024 0.000 0.750 104 E HN 0.445 nan 8.360 nan 0.000 0.448 105 L N 0.096 121.334 121.223 0.026 0.000 2.079 105 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 105 L C 2.330 179.219 176.870 0.032 0.000 1.081 105 L CA 1.676 56.534 54.840 0.030 0.000 0.752 105 L CB -0.276 41.799 42.059 0.027 0.000 0.896 105 L HN 0.266 nan 8.230 nan 0.000 0.433 106 A N -0.307 122.531 122.820 0.030 0.000 1.872 106 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 106 A C 2.342 179.944 177.584 0.031 0.000 1.187 106 A CA 1.331 53.389 52.037 0.034 0.000 0.614 106 A CB -0.514 18.508 19.000 0.037 0.000 0.826 106 A HN 0.423 nan 8.150 nan 0.000 0.442 107 R N -0.528 119.987 120.500 0.027 0.000 2.083 107 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 107 R C 2.085 178.397 176.300 0.020 0.000 1.137 107 R CA 1.706 57.818 56.100 0.021 0.000 0.951 107 R CB -0.562 29.749 30.300 0.017 0.000 0.851 107 R HN 0.400 nan 8.270 nan 0.000 0.434 108 V N 0.147 120.076 119.914 0.025 0.000 2.261 108 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 108 V C 2.371 178.481 176.094 0.028 0.000 1.047 108 V CA 1.724 64.041 62.300 0.028 0.000 1.015 108 V CB -0.439 31.405 31.823 0.036 0.000 0.642 108 V HN 0.143 nan 8.190 nan 0.000 0.446 109 V N 0.750 120.683 119.914 0.033 0.000 2.250 109 V HA -0.378 3.742 4.120 -0.000 0.000 0.250 109 V C 2.461 178.569 176.094 0.023 0.000 1.060 109 V CA 2.619 64.939 62.300 0.033 0.000 1.030 109 V CB -0.736 31.110 31.823 0.040 0.000 0.643 109 V HN 0.764 nan 8.190 nan 0.000 0.445 110 D N -0.412 120.001 120.400 0.022 0.000 2.123 110 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 110 D C 2.331 178.633 176.300 0.004 0.000 0.992 110 D CA 1.552 55.560 54.000 0.014 0.000 0.833 110 D CB 0.023 40.832 40.800 0.015 0.000 0.954 110 D HN 0.410 nan 8.370 nan 0.000 0.455 111 R N -0.091 120.412 120.500 0.006 0.000 2.096 111 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 111 R C 2.577 178.877 176.300 -0.001 0.000 1.127 111 R CA 1.270 57.370 56.100 0.000 0.000 0.968 111 R CB -0.496 29.807 30.300 0.004 0.000 0.861 111 R HN 0.212 nan 8.270 nan 0.000 0.440 112 G N 1.203 110.005 108.800 0.003 0.000 2.418 112 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 112 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 112 G C 1.359 176.251 174.900 -0.013 0.000 1.158 112 G CA 0.449 45.547 45.100 -0.003 0.000 0.771 112 G HN 0.081 nan 8.290 nan 0.000 0.545 113 I N 0.714 121.278 120.570 -0.011 0.000 2.315 113 I HA -0.070 4.099 4.170 -0.000 0.000 0.248 113 I C 2.628 178.734 176.117 -0.018 0.000 1.117 113 I CA 1.173 62.463 61.300 -0.017 0.000 1.404 113 I CB -0.812 37.182 38.000 -0.010 0.000 1.071 113 I HN 0.237 nan 8.210 nan 0.000 0.419 114 R N 1.003 121.494 120.500 -0.015 0.000 2.062 114 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 114 R C 2.045 178.334 176.300 -0.019 0.000 1.125 114 R CA 1.042 57.131 56.100 -0.018 0.000 0.966 114 R CB 0.099 30.387 30.300 -0.021 0.000 0.861 114 R HN 0.146 nan 8.270 nan 0.000 0.433 115 E N 0.419 120.609 120.200 -0.017 0.000 2.274 115 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 115 E C 1.796 178.386 176.600 -0.017 0.000 0.996 115 E CA 1.372 57.762 56.400 -0.016 0.000 0.840 115 E CB 0.187 29.880 29.700 -0.012 0.000 0.772 115 E HN 0.468 nan 8.360 nan 0.000 0.491 116 S N -0.134 115.554 115.700 -0.021 0.000 2.501 116 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 116 S C 0.439 175.023 174.600 -0.026 0.000 0.997 116 S CA 0.061 58.245 58.200 -0.026 0.000 0.919 116 S CB -0.026 63.152 63.200 -0.037 0.000 0.778 116 S HN 0.193 nan 8.310 nan 0.000 0.523 117 E N 0.261 120.447 120.200 -0.022 0.000 2.340 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.240 117 E C 0.847 177.434 176.600 -0.022 0.000 1.154 117 E CA 0.278 56.667 56.400 -0.018 0.000 0.717 117 E CB -1.815 27.877 29.700 -0.014 0.000 1.250 117 E HN 0.699 nan 8.360 nan 0.000 0.386 118 A N -0.186 122.617 122.820 -0.029 0.000 2.070 118 A HA 0.035 4.354 4.320 -0.000 0.000 0.220 118 A C 0.999 178.566 177.584 -0.027 0.000 1.159 118 A CA 1.178 53.193 52.037 -0.037 0.000 0.656 118 A CB 0.563 19.535 19.000 -0.046 0.000 0.800 118 A HN 0.144 nan 8.150 nan 0.000 0.453 119 V N 0.295 120.198 119.914 -0.018 0.000 2.577 119 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 119 V C -1.274 174.821 176.094 0.001 0.000 1.042 119 V CA -0.901 61.392 62.300 -0.011 0.000 0.872 119 V CB 1.773 33.586 31.823 -0.017 0.000 0.998 119 V HN 0.366 nan 8.190 nan 0.000 0.423 120 D N 3.440 123.847 120.400 0.012 0.000 2.344 120 D HA 0.272 4.911 4.640 -0.000 0.000 0.253 120 D C 1.019 177.341 176.300 0.036 0.000 1.255 120 D CA -0.013 54.000 54.000 0.021 0.000 0.894 120 D CB 0.956 41.772 40.800 0.026 0.000 1.067 120 D HN 0.471 nan 8.370 nan 0.000 0.492 121 L N 2.792 124.034 121.223 0.033 0.000 2.291 121 L HA -0.071 4.268 4.340 -0.000 0.000 0.214 121 L C 2.376 179.281 176.870 0.059 0.000 1.120 121 L CA 0.674 55.543 54.840 0.048 0.000 0.799 121 L CB -0.515 41.568 42.059 0.040 0.000 0.925 121 L HN 0.455 nan 8.230 nan 0.000 0.446 122 S N -0.038 115.689 115.700 0.046 0.000 2.402 122 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 122 S C 1.854 176.489 174.600 0.059 0.000 1.021 122 S CA 0.712 58.939 58.200 0.044 0.000 0.974 122 S CB -0.190 63.028 63.200 0.030 0.000 0.800 122 S HN 0.390 nan 8.310 nan 0.000 0.484 123 K N 0.634 121.077 120.400 0.071 0.000 2.486 123 K HA 0.254 4.574 4.320 -0.000 0.000 0.194 123 K C 0.796 177.493 176.600 0.162 0.000 1.033 123 K CA 0.342 56.685 56.287 0.095 0.000 1.004 123 K CB -0.184 32.370 32.500 0.090 0.000 0.798 123 K HN 0.445 nan 8.250 nan 0.000 0.495 124 L N 1.380 122.704 121.223 0.169 0.000 2.728 124 L HA 0.135 4.475 4.340 -0.000 0.000 0.235 124 L C -0.131 176.871 176.870 0.220 0.000 1.197 124 L CA -0.296 54.711 54.840 0.279 0.000 0.992 124 L CB 0.425 42.626 42.059 0.237 0.000 1.263 124 L HN -0.156 nan 8.230 nan 0.000 0.484 125 V N 1.002 120.992 119.914 0.126 0.000 2.498 125 V HA 0.125 4.245 4.120 -0.000 0.000 0.279 125 V C 1.240 177.338 176.094 0.008 0.000 1.048 125 V CA -0.109 62.217 62.300 0.044 0.000 0.967 125 V CB 2.248 34.088 31.823 0.029 0.000 0.988 125 V HN 0.147 nan 8.190 nan 0.000 0.473 126 I N 2.349 122.870 120.570 -0.081 0.000 2.947 126 I HA 0.268 4.437 4.170 -0.000 0.000 0.263 126 I C 0.739 176.807 176.117 -0.081 0.000 1.130 126 I CA 0.870 62.093 61.300 -0.128 0.000 1.448 126 I CB -0.090 37.740 38.000 -0.283 0.000 1.222 126 I HN 0.635 nan 8.210 nan 0.000 0.453 127 E N 1.097 121.251 120.200 -0.077 0.000 2.281 127 E HA 0.157 4.506 4.350 -0.000 0.000 0.266 127 E C 0.107 176.684 176.600 -0.038 0.000 0.893 127 E CA -0.390 55.978 56.400 -0.053 0.000 0.798 127 E CB 2.284 31.948 29.700 -0.059 0.000 1.245 127 E HN -0.015 nan 8.360 nan 0.000 0.410 128 E N 1.492 121.678 120.200 -0.024 0.000 3.019 128 E HA -0.302 4.047 4.350 -0.000 0.000 0.199 128 E C 0.946 177.538 176.600 -0.014 0.000 0.940 128 E CA 2.508 58.899 56.400 -0.015 0.000 1.749 128 E CB -0.564 29.129 29.700 -0.013 0.000 1.685 128 E HN 0.785 nan 8.360 nan 0.000 0.404 129 G N -0.722 108.067 108.800 -0.019 0.000 5.021 129 G HA2 0.234 4.193 3.960 -0.000 0.000 0.254 129 G HA3 0.234 4.193 3.960 -0.000 0.000 0.254 129 G C 0.549 175.432 174.900 -0.028 0.000 0.932 129 G CA -0.187 44.903 45.100 -0.017 0.000 0.743 129 G HN 0.003 nan 8.290 nan 0.000 0.441 130 E N 0.161 120.335 120.200 -0.042 0.000 2.520 130 E HA 0.182 4.531 4.350 -0.000 0.000 0.201 130 E C 0.226 176.779 176.600 -0.079 0.000 0.894 130 E CA 0.428 56.796 56.400 -0.053 0.000 1.161 130 E CB 0.893 30.566 29.700 -0.046 0.000 1.137 130 E HN 0.169 nan 8.360 nan 0.000 0.510 131 K N 1.250 121.591 120.400 -0.099 0.000 2.323 131 K HA 0.543 4.862 4.320 -0.000 0.000 0.259 131 K C -1.114 175.381 176.600 -0.176 0.000 0.947 131 K CA -0.367 55.826 56.287 -0.156 0.000 0.819 131 K CB 2.352 34.742 32.500 -0.183 0.000 1.109 131 K HN -0.190 nan 8.250 nan 0.000 0.429 132 V N 2.420 122.213 119.914 -0.202 0.000 3.087 132 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 132 V C -1.143 174.847 176.094 -0.172 0.000 1.187 132 V CA -1.218 60.990 62.300 -0.153 0.000 0.999 132 V CB 1.795 33.584 31.823 -0.057 0.000 1.049 132 V HN 0.764 nan 8.190 nan 0.000 0.431 133 W N 3.057 124.314 121.300 -0.071 0.000 2.253 133 W HA 0.539 5.199 4.660 -0.001 0.000 0.322 133 W C -0.043 176.404 176.519 -0.120 0.000 1.342 133 W CA -0.087 57.197 57.345 -0.101 0.000 1.218 133 W CB 0.641 30.061 29.460 -0.067 0.000 1.205 133 W HN 0.338 nan 8.180 nan 0.000 0.551 134 I N 4.853 125.543 120.570 0.201 0.000 2.354 134 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 134 I C -0.534 175.522 176.117 -0.101 0.000 1.007 134 I CA -0.960 60.311 61.300 -0.049 0.000 1.167 134 I CB 0.912 38.828 38.000 -0.140 0.000 1.320 134 I HN -0.069 nan 8.210 nan 0.000 0.458 135 V N 7.250 127.058 119.914 -0.177 0.000 2.368 135 V HA 0.263 4.383 4.120 -0.000 0.000 0.266 135 V C -0.300 175.650 176.094 -0.241 0.000 1.045 135 V CA -0.253 61.966 62.300 -0.136 0.000 0.899 135 V CB 0.463 32.236 31.823 -0.083 0.000 1.006 135 V HN 0.368 nan 8.190 nan 0.000 0.470 136 F N 3.926 123.890 119.950 0.024 0.000 2.385 136 F HA 0.480 5.007 4.527 -0.000 0.000 0.360 136 F C 0.211 176.026 175.800 0.024 0.000 1.122 136 F CA -0.571 57.447 58.000 0.031 0.000 1.090 136 F CB 1.635 40.656 39.000 0.036 0.000 1.150 136 F HN 0.186 nan 8.300 nan 0.000 0.472 137 V N 4.114 124.129 119.914 0.170 0.000 2.311 137 V HA 0.262 4.381 4.120 -0.000 0.000 0.275 137 V C -0.557 175.615 176.094 0.130 0.000 1.022 137 V CA -0.730 61.640 62.300 0.116 0.000 0.830 137 V CB 0.948 32.810 31.823 0.066 0.000 1.012 137 V HN 0.593 nan 8.190 nan 0.000 0.452 138 D N 5.476 125.952 120.400 0.127 0.000 2.308 138 D HA 0.492 5.132 4.640 -0.000 0.000 0.242 138 D C -0.331 176.033 176.300 0.106 0.000 1.059 138 D CA -0.225 53.845 54.000 0.117 0.000 0.830 138 D CB 2.885 43.755 40.800 0.116 0.000 1.161 138 D HN 0.332 nan 8.370 nan 0.000 0.494 139 I N 2.077 122.703 120.570 0.093 0.000 2.342 139 I HA 0.089 4.258 4.170 -0.000 0.000 0.291 139 I C 0.283 176.459 176.117 0.098 0.000 1.010 139 I CA -0.340 61.013 61.300 0.089 0.000 1.308 139 I CB 1.032 39.069 38.000 0.060 0.000 1.400 139 I HN 0.223 nan 8.210 nan 0.000 0.488 140 H N 6.368 125.456 119.070 0.031 0.000 2.860 140 H HA 0.494 5.050 4.556 -0.001 0.000 0.312 140 H C -0.712 174.630 175.328 0.023 0.000 0.995 140 H CA -0.720 55.343 56.048 0.025 0.000 1.311 140 H CB 1.572 31.346 29.762 0.021 0.000 1.478 140 H HN 0.735 nan 8.280 nan 0.000 0.508 141 A N 5.744 128.541 122.820 -0.038 0.000 2.492 141 A HA 0.149 4.469 4.320 -0.000 0.000 0.254 141 A C 0.787 178.438 177.584 0.111 0.000 1.091 141 A CA -0.145 51.909 52.037 0.028 0.000 0.768 141 A CB 0.187 19.172 19.000 -0.025 0.000 1.028 141 A HN 0.871 nan 8.150 nan 0.000 0.498 142 L N 0.814 122.106 121.223 0.114 0.000 2.388 142 L HA 0.236 4.576 4.340 -0.000 0.000 0.209 142 L C 0.083 176.991 176.870 0.063 0.000 1.061 142 L CA 0.457 55.363 54.840 0.110 0.000 0.834 142 L CB 0.250 42.359 42.059 0.084 0.000 1.029 142 L HN 0.657 nan 8.230 nan 0.000 0.473 143 D N -0.532 119.895 120.400 0.046 0.000 2.970 143 D HA 0.155 4.794 4.640 -0.000 0.000 0.230 143 D C -1.633 174.683 176.300 0.026 0.000 1.276 143 D CA -0.377 53.642 54.000 0.031 0.000 0.910 143 D CB 2.008 42.824 40.800 0.027 0.000 1.590 143 D HN -0.173 nan 8.370 nan 0.000 0.551 144 D N 2.232 122.644 120.400 0.019 0.000 2.443 144 D HA 0.206 4.845 4.640 -0.000 0.000 0.221 144 D C -0.442 175.866 176.300 0.012 0.000 1.097 144 D CA -0.265 53.744 54.000 0.015 0.000 0.865 144 D CB 0.944 41.750 40.800 0.011 0.000 1.034 144 D HN 0.197 nan 8.370 nan 0.000 0.511 145 D N 2.460 122.868 120.400 0.013 0.000 2.538 145 D HA 0.350 4.990 4.640 -0.000 0.000 0.231 145 D C 0.087 176.389 176.300 0.004 0.000 1.229 145 D CA -0.024 53.981 54.000 0.008 0.000 0.828 145 D CB -0.032 40.773 40.800 0.009 0.000 1.035 145 D HN 0.592 nan 8.370 nan 0.000 0.495 146 G N 1.133 109.935 108.800 0.005 0.000 2.640 146 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.686 146 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.686 146 G C -0.159 174.742 174.900 0.002 0.000 1.229 146 G CA -0.475 44.624 45.100 -0.002 0.000 0.796 146 G HN 0.307 nan 8.290 nan 0.000 0.654 147 N N -0.612 118.088 118.700 0.000 0.000 2.696 147 N HA -0.178 4.562 4.740 -0.000 0.000 0.256 147 N C 1.454 176.987 175.510 0.039 0.000 1.031 147 N CA 0.648 53.706 53.050 0.012 0.000 0.730 147 N CB -0.538 37.941 38.487 -0.015 0.000 0.894 147 N HN 0.684 nan 8.380 nan 0.000 0.544 148 L N 0.106 121.350 121.223 0.035 0.000 2.275 148 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 148 L C 2.252 179.154 176.870 0.053 0.000 1.119 148 L CA 0.660 55.524 54.840 0.041 0.000 0.790 148 L CB -0.187 41.889 42.059 0.029 0.000 0.919 148 L HN 0.528 nan 8.230 nan 0.000 0.443 149 L N -0.265 120.991 121.223 0.055 0.000 1.988 149 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 149 L C 1.913 178.835 176.870 0.088 0.000 1.071 149 L CA 1.986 56.864 54.840 0.063 0.000 0.744 149 L CB -0.757 41.337 42.059 0.058 0.000 0.893 149 L HN 0.144 nan 8.230 nan 0.000 0.433 150 D N 0.250 120.719 120.400 0.115 0.000 2.144 150 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 150 D C 2.209 178.604 176.300 0.157 0.000 0.984 150 D CA 1.581 55.684 54.000 0.171 0.000 0.834 150 D CB -0.356 40.620 40.800 0.294 0.000 0.955 150 D HN 0.525 nan 8.370 nan 0.000 0.465 151 A N 0.508 123.409 122.820 0.135 0.000 1.858 151 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 151 A C 2.414 180.054 177.584 0.093 0.000 1.190 151 A CA 2.043 54.146 52.037 0.111 0.000 0.617 151 A CB -0.751 18.301 19.000 0.086 0.000 0.827 151 A HN 0.182 nan 8.150 nan 0.000 0.443 152 S N -0.068 115.681 115.700 0.082 0.000 2.383 152 S HA -0.068 4.401 4.470 -0.000 0.000 0.229 152 S C 2.270 176.918 174.600 0.080 0.000 1.030 152 S CA 1.228 59.473 58.200 0.074 0.000 1.002 152 S CB -0.497 62.740 63.200 0.062 0.000 0.829 152 S HN 0.808 nan 8.310 nan 0.000 0.467 153 A N 1.446 124.317 122.820 0.085 0.000 1.902 153 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 153 A C 2.025 179.675 177.584 0.109 0.000 1.181 153 A CA 1.119 53.205 52.037 0.081 0.000 0.623 153 A CB -0.624 18.421 19.000 0.075 0.000 0.818 153 A HN 0.359 nan 8.150 nan 0.000 0.443 154 L N -0.383 120.926 121.223 0.143 0.000 1.989 154 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 154 L C 2.989 179.983 176.870 0.207 0.000 1.071 154 L CA 2.075 57.052 54.840 0.228 0.000 0.749 154 L CB -1.427 40.727 42.059 0.158 0.000 0.890 154 L HN 0.419 nan 8.230 nan 0.000 0.431 155 A N -1.026 121.865 122.820 0.119 0.000 1.898 155 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 155 A C 2.475 180.117 177.584 0.097 0.000 1.181 155 A CA 1.719 53.810 52.037 0.090 0.000 0.620 155 A CB -0.817 18.222 19.000 0.065 0.000 0.819 155 A HN 0.414 nan 8.150 nan 0.000 0.442 156 A N -0.117 122.757 122.820 0.090 0.000 1.865 156 A HA -0.138 4.181 4.320 -0.000 0.000 0.217 156 A C 2.107 179.733 177.584 0.070 0.000 1.191 156 A CA 1.843 53.922 52.037 0.071 0.000 0.623 156 A CB -0.637 18.398 19.000 0.059 0.000 0.826 156 A HN 0.710 nan 8.150 nan 0.000 0.444 157 I N -0.426 120.193 120.570 0.081 0.000 2.493 157 I HA -0.085 4.085 4.170 -0.000 0.000 0.254 157 I C 2.414 178.606 176.117 0.124 0.000 1.160 157 I CA 1.234 62.564 61.300 0.051 0.000 1.445 157 I CB -0.323 37.655 38.000 -0.037 0.000 1.086 157 I HN 0.272 nan 8.210 nan 0.000 0.433 158 A N 0.392 123.354 122.820 0.236 0.000 1.897 158 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 158 A C 2.503 180.155 177.584 0.112 0.000 1.181 158 A CA 1.399 53.589 52.037 0.253 0.000 0.620 158 A CB -1.219 17.895 19.000 0.188 0.000 0.821 158 A HN 0.491 nan 8.150 nan 0.000 0.443 159 A N -0.024 122.842 122.820 0.078 0.000 1.877 159 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 159 A C 2.152 179.750 177.584 0.023 0.000 1.186 159 A CA 1.538 53.600 52.037 0.042 0.000 0.620 159 A CB -0.702 18.322 19.000 0.040 0.000 0.822 159 A HN 0.462 nan 8.150 nan 0.000 0.443 160 L N -1.264 119.972 121.223 0.023 0.000 2.127 160 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 160 L C 2.739 179.603 176.870 -0.009 0.000 1.089 160 L CA 1.410 56.246 54.840 -0.005 0.000 0.757 160 L CB -0.404 41.650 42.059 -0.009 0.000 0.899 160 L HN 0.431 nan 8.230 nan 0.000 0.434 161 M N -0.950 118.662 119.600 0.020 0.000 2.476 161 M HA -0.098 4.381 4.480 -0.000 0.000 0.262 161 M C 0.507 176.816 176.300 0.014 0.000 1.079 161 M CA 1.053 56.367 55.300 0.024 0.000 1.104 161 M CB 0.005 32.649 32.600 0.072 0.000 1.409 161 M HN 0.219 nan 8.290 nan 0.000 0.467 162 N N 0.287 118.991 118.700 0.008 0.000 2.467 162 N HA 0.159 4.898 4.740 -0.000 0.000 0.278 162 N C -0.843 174.649 175.510 -0.030 0.000 1.306 162 N CA 0.141 53.188 53.050 -0.005 0.000 0.905 162 N CB 0.929 39.419 38.487 0.005 0.000 1.236 162 N HN 0.020 nan 8.380 nan 0.000 0.509 163 T N 0.749 115.270 114.554 -0.054 0.000 2.829 163 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 163 T C 0.146 174.759 174.700 -0.145 0.000 0.990 163 T CA -0.305 61.739 62.100 -0.094 0.000 1.028 163 T CB 2.046 70.847 68.868 -0.112 0.000 0.951 163 T HN -0.002 nan 8.240 nan 0.000 0.460 164 K N 3.319 123.623 120.400 -0.160 0.000 2.339 164 K HA 0.464 4.784 4.320 -0.000 0.000 0.264 164 K C -0.708 175.702 176.600 -0.318 0.000 0.986 164 K CA -0.643 55.523 56.287 -0.202 0.000 0.866 164 K CB 0.872 33.305 32.500 -0.112 0.000 1.103 164 K HN 0.348 nan 8.250 nan 0.000 0.441 165 V N 7.173 126.757 119.914 -0.550 0.000 2.450 165 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 165 V C -1.597 174.231 176.094 -0.445 0.000 1.019 165 V CA -1.115 60.712 62.300 -0.788 0.000 1.062 165 V CB 0.548 31.537 31.823 -1.391 0.000 0.979 165 V HN 0.784 nan 8.190 nan 0.000 0.477 166 P HA 0.099 nan 4.420 nan 0.000 0.238 166 P C 0.859 178.383 177.300 0.372 0.000 1.714 166 P CA 0.239 63.388 63.100 0.081 0.000 0.908 166 P CB 0.377 32.217 31.700 0.234 0.000 1.893 167 A N 1.543 124.544 122.820 0.302 0.000 1.865 167 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 167 A C 1.577 179.412 177.584 0.419 0.000 1.191 167 A CA 1.128 53.485 52.037 0.533 0.000 0.623 167 A CB -0.946 18.348 19.000 0.489 0.000 0.826 167 A HN 0.382 nan 8.150 nan 0.000 0.444 168 E N -0.416 119.944 120.200 0.266 0.000 1.979 168 E HA 0.279 4.629 4.350 -0.000 0.000 0.285 168 E C 0.592 177.267 176.600 0.126 0.000 1.188 168 E CA -0.106 56.399 56.400 0.175 0.000 1.214 168 E CB -0.133 29.638 29.700 0.119 0.000 1.210 168 E HN 0.505 nan 8.360 nan 0.000 0.477 169 R N 1.889 122.468 120.500 0.132 0.000 2.243 169 R HA 0.050 4.390 4.340 -0.000 0.000 0.144 169 R C -0.111 175.991 176.300 -0.331 0.000 0.877 169 R CA 0.028 56.068 56.100 -0.100 0.000 2.070 169 R CB 0.200 30.429 30.300 -0.119 0.000 1.527 169 R HN 0.297 nan 8.270 nan 0.000 0.483 170 F N 1.690 121.716 119.950 0.126 0.000 2.688 170 F HA 0.333 4.860 4.527 -0.000 0.000 0.310 170 F C -0.084 175.745 175.800 0.048 0.000 1.098 170 F CA -0.203 57.843 58.000 0.078 0.000 1.228 170 F CB 0.950 39.991 39.000 0.069 0.000 1.042 170 F HN -0.039 nan 8.300 nan 0.000 0.557 171 D N 1.492 122.002 120.400 0.184 0.000 2.956 171 D HA -0.172 4.468 4.640 -0.000 0.000 0.240 171 D C 0.198 176.574 176.300 0.127 0.000 1.141 171 D CA 0.359 54.433 54.000 0.123 0.000 0.820 171 D CB -0.728 40.114 40.800 0.070 0.000 0.988 171 D HN 0.222 nan 8.370 nan 0.000 0.417 172 L N 0.362 121.686 121.223 0.168 0.000 2.586 172 L HA 0.504 4.844 4.340 -0.000 0.000 0.204 172 L C 1.866 178.814 176.870 0.130 0.000 1.053 172 L CA 1.641 56.564 54.840 0.138 0.000 0.856 172 L CB 0.056 42.223 42.059 0.179 0.000 1.192 172 L HN 0.468 nan 8.230 nan 0.000 0.484 173 G N -1.601 107.301 108.800 0.169 0.000 2.619 173 G HA2 0.293 4.253 3.960 -0.000 0.000 0.146 173 G HA3 0.293 4.253 3.960 -0.000 0.000 0.146 173 G C -1.327 173.662 174.900 0.148 0.000 1.192 173 G CA -0.491 44.686 45.100 0.129 0.000 1.063 173 G HN -0.016 nan 8.290 nan 0.000 0.538 174 E N 0.586 120.871 120.200 0.141 0.000 2.227 174 E HA 0.474 4.824 4.350 -0.000 0.000 0.268 174 E C -1.177 175.573 176.600 0.249 0.000 0.990 174 E CA -0.733 55.756 56.400 0.148 0.000 0.856 174 E CB 1.443 31.200 29.700 0.094 0.000 1.159 174 E HN 0.270 nan 8.360 nan 0.000 0.401 175 D N 0.799 121.324 120.400 0.208 0.000 2.341 175 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 175 D C -0.794 175.681 176.300 0.292 0.000 1.106 175 D CA 0.365 54.494 54.000 0.215 0.000 0.905 175 D CB 0.476 41.329 40.800 0.089 0.000 1.202 175 D HN 0.296 nan 8.370 nan 0.000 0.426 176 Y N -1.434 118.860 120.300 -0.010 0.000 2.597 176 Y HA 0.532 5.081 4.550 -0.000 0.000 0.340 176 Y C -1.411 174.462 175.900 -0.046 0.000 1.097 176 Y CA -1.556 56.533 58.100 -0.018 0.000 1.037 176 Y CB 0.095 38.551 38.460 -0.007 0.000 1.305 176 Y HN 0.025 nan 8.280 nan 0.000 0.463 177 L N 2.712 123.953 121.223 0.029 0.000 2.397 177 L HA 0.288 4.628 4.340 -0.000 0.000 0.271 177 L C 0.025 176.832 176.870 -0.105 0.000 1.148 177 L CA -0.253 54.545 54.840 -0.071 0.000 0.825 177 L CB 0.427 42.481 42.059 -0.007 0.000 1.117 177 L HN 0.698 nan 8.230 nan 0.000 0.456 178 L N 6.498 127.613 121.223 -0.180 0.000 2.534 178 L HA 0.229 4.569 4.340 -0.000 0.000 0.271 178 L C -1.916 174.930 176.870 -0.041 0.000 1.178 178 L CA -0.814 53.930 54.840 -0.161 0.000 0.907 178 L CB -0.020 41.935 42.059 -0.173 0.000 1.164 178 L HN 0.436 nan 8.230 nan 0.000 0.482 179 P HA 0.047 nan 4.420 nan 0.000 0.273 179 P C -0.968 176.335 177.300 0.004 0.000 1.319 179 P CA -0.098 63.021 63.100 0.032 0.000 0.885 179 P CB 0.602 32.343 31.700 0.068 0.000 1.015 180 V N 6.151 126.060 119.914 -0.007 0.000 2.364 180 V HA 0.242 4.361 4.120 -0.000 0.000 0.272 180 V C 1.866 177.948 176.094 -0.020 0.000 1.036 180 V CA -0.238 62.051 62.300 -0.019 0.000 0.880 180 V CB 1.166 32.973 31.823 -0.027 0.000 0.991 180 V HN 0.526 nan 8.190 nan 0.000 0.460 181 R N 2.865 123.352 120.500 -0.022 0.000 2.300 181 R HA 0.184 4.524 4.340 -0.000 0.000 0.199 181 R C 0.060 176.337 176.300 -0.037 0.000 0.920 181 R CA 0.402 56.488 56.100 -0.023 0.000 1.046 181 R CB 0.449 30.741 30.300 -0.014 0.000 0.984 181 R HN 0.725 nan 8.270 nan 0.000 0.493 182 D N -0.463 119.905 120.400 -0.054 0.000 2.664 182 D HA 0.248 4.888 4.640 -0.000 0.000 0.292 182 D C -1.633 174.596 176.300 -0.119 0.000 1.214 182 D CA -0.606 53.350 54.000 -0.074 0.000 0.932 182 D CB 1.873 42.637 40.800 -0.061 0.000 1.420 182 D HN 0.046 nan 8.370 nan 0.000 0.471 183 L N 2.272 123.402 121.223 -0.155 0.000 2.480 183 L HA 0.355 4.695 4.340 -0.000 0.000 0.253 183 L C -2.575 174.153 176.870 -0.237 0.000 1.324 183 L CA -1.566 53.115 54.840 -0.264 0.000 0.916 183 L CB 1.717 43.557 42.059 -0.364 0.000 1.160 183 L HN 0.008 nan 8.230 nan 0.000 0.503 184 P HA 0.104 nan 4.420 nan 0.000 0.267 184 P C -0.978 176.252 177.300 -0.116 0.000 1.209 184 P CA 0.164 63.198 63.100 -0.110 0.000 0.763 184 P CB 1.234 32.893 31.700 -0.068 0.000 0.816 185 V N 3.112 122.978 119.914 -0.079 0.000 2.686 185 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 185 V C -0.125 175.968 176.094 -0.002 0.000 1.065 185 V CA -0.533 61.741 62.300 -0.044 0.000 0.894 185 V CB 2.180 33.964 31.823 -0.067 0.000 1.004 185 V HN 0.597 nan 8.190 nan 0.000 0.424 186 S N 3.837 119.561 115.700 0.040 0.000 2.501 186 S HA 0.837 5.307 4.470 -0.000 0.000 0.301 186 S C -0.909 173.771 174.600 0.134 0.000 1.096 186 S CA -0.723 57.519 58.200 0.070 0.000 1.063 186 S CB 1.914 65.157 63.200 0.072 0.000 1.042 186 S HN 0.447 nan 8.310 nan 0.000 0.494 187 V N 2.981 122.983 119.914 0.147 0.000 2.378 187 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 187 V C -0.083 176.109 176.094 0.164 0.000 1.016 187 V CA -0.412 62.041 62.300 0.255 0.000 0.840 187 V CB 1.431 33.393 31.823 0.232 0.000 0.994 187 V HN 1.055 nan 8.190 nan 0.000 0.431 188 T N 3.707 118.349 114.554 0.147 0.000 2.824 188 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 188 T C -0.072 174.637 174.700 0.015 0.000 0.995 188 T CA -0.255 61.887 62.100 0.070 0.000 1.009 188 T CB 1.440 70.343 68.868 0.059 0.000 0.955 188 T HN 0.620 nan 8.240 nan 0.000 0.452 189 S N 2.356 118.072 115.700 0.026 0.000 2.542 189 S HA 0.540 5.010 4.470 -0.000 0.000 0.293 189 S C -0.937 173.680 174.600 0.028 0.000 1.089 189 S CA -0.762 57.453 58.200 0.024 0.000 0.961 189 S CB 1.260 64.482 63.200 0.037 0.000 1.062 189 S HN 0.610 nan 8.310 nan 0.000 0.483 190 L N 4.414 125.652 121.223 0.024 0.000 2.278 190 L HA 0.444 4.783 4.340 -0.000 0.000 0.287 190 L C -1.247 175.619 176.870 -0.008 0.000 1.072 190 L CA -0.474 54.356 54.840 -0.016 0.000 0.819 190 L CB 0.164 42.214 42.059 -0.015 0.000 1.176 190 L HN 0.536 nan 8.230 nan 0.000 0.435 191 I N 6.440 126.944 120.570 -0.110 0.000 2.342 191 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 191 I C 0.015 176.029 176.117 -0.172 0.000 1.010 191 I CA -0.453 60.785 61.300 -0.104 0.000 1.308 191 I CB 1.444 39.354 38.000 -0.150 0.000 1.400 191 I HN 0.229 nan 8.210 nan 0.000 0.488 192 V N 5.819 125.686 119.914 -0.078 0.000 2.447 192 V HA 0.657 4.777 4.120 -0.000 0.000 0.292 192 V C 0.790 176.857 176.094 -0.046 0.000 1.021 192 V CA -0.042 62.213 62.300 -0.075 0.000 0.850 192 V CB 0.827 32.615 31.823 -0.057 0.000 1.005 192 V HN 1.110 nan 8.190 nan 0.000 0.426 193 G N 4.607 113.395 108.800 -0.020 0.000 2.634 193 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.318 193 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.318 193 G C 0.904 175.817 174.900 0.022 0.000 1.207 193 G CA 0.937 46.040 45.100 0.004 0.000 0.987 193 G HN 0.668 nan 8.290 nan 0.000 0.547 194 N N 1.120 119.815 118.700 -0.009 0.000 2.236 194 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 194 N C 0.392 175.871 175.510 -0.051 0.000 1.114 194 N CA 0.454 53.501 53.050 -0.004 0.000 0.859 194 N CB 0.099 38.575 38.487 -0.019 0.000 0.982 194 N HN 0.409 nan 8.380 nan 0.000 0.493 195 K N 0.156 120.491 120.400 -0.107 0.000 2.123 195 K HA 0.270 4.589 4.320 -0.000 0.000 0.248 195 K C -0.904 175.619 176.600 -0.128 0.000 0.969 195 K CA -0.523 55.616 56.287 -0.247 0.000 0.882 195 K CB 0.870 33.162 32.500 -0.348 0.000 1.080 195 K HN 0.002 nan 8.250 nan 0.000 0.441 196 Y N -0.859 119.372 120.300 -0.115 0.000 2.512 196 Y HA 0.739 5.289 4.550 -0.001 0.000 0.348 196 Y C -1.546 174.382 175.900 0.046 0.000 0.990 196 Y CA -1.695 56.387 58.100 -0.030 0.000 1.033 196 Y CB 0.831 39.290 38.460 -0.002 0.000 1.259 196 Y HN 0.184 nan 8.280 nan 0.000 0.461 197 L N 4.059 125.482 121.223 0.334 0.000 2.427 197 L HA 0.453 4.793 4.340 -0.000 0.000 0.264 197 L C -0.564 176.421 176.870 0.191 0.000 0.989 197 L CA -0.668 54.361 54.840 0.315 0.000 0.865 197 L CB 1.498 43.672 42.059 0.192 0.000 1.209 197 L HN 0.642 nan 8.230 nan 0.000 0.430 198 V N 2.421 122.458 119.914 0.205 0.000 2.673 198 V HA 0.041 4.161 4.120 -0.000 0.000 0.303 198 V C 0.614 176.567 176.094 -0.235 0.000 1.046 198 V CA 0.202 62.498 62.300 -0.007 0.000 1.126 198 V CB 0.641 32.489 31.823 0.042 0.000 0.934 198 V HN 0.921 nan 8.190 nan 0.000 0.487 199 D N 3.419 123.562 120.400 -0.429 0.000 3.082 199 D HA -0.123 4.517 4.640 -0.000 0.000 0.234 199 D C -2.131 174.008 176.300 -0.268 0.000 1.159 199 D CA 0.113 53.775 54.000 -0.563 0.000 0.875 199 D CB -0.035 40.054 40.800 -1.186 0.000 0.946 199 D HN 0.449 nan 8.370 nan 0.000 0.411 200 P HA 0.165 nan 4.420 nan 0.000 0.274 200 P C -0.246 177.015 177.300 -0.065 0.000 1.231 200 P CA -0.459 62.593 63.100 -0.079 0.000 0.790 200 P CB 1.277 32.951 31.700 -0.043 0.000 0.951 201 S N 1.466 117.139 115.700 -0.044 0.000 2.687 201 S HA 0.339 4.809 4.470 -0.000 0.000 0.283 201 S C 1.343 175.936 174.600 -0.012 0.000 1.170 201 S CA -0.645 57.539 58.200 -0.027 0.000 1.008 201 S CB 1.572 64.759 63.200 -0.021 0.000 1.026 201 S HN 0.424 nan 8.310 nan 0.000 0.541 202 R N 1.008 121.505 120.500 -0.005 0.000 2.133 202 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 202 R C 1.761 178.065 176.300 0.006 0.000 1.151 202 R CA 2.199 58.300 56.100 0.001 0.000 0.971 202 R CB -0.634 29.668 30.300 0.003 0.000 0.866 202 R HN 0.811 nan 8.270 nan 0.000 0.447 203 E N 0.591 120.797 120.200 0.010 0.000 2.031 203 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 203 E C 1.983 178.599 176.600 0.026 0.000 0.994 203 E CA 1.797 58.211 56.400 0.024 0.000 0.800 203 E CB -0.198 29.523 29.700 0.036 0.000 0.752 203 E HN 0.602 nan 8.360 nan 0.000 0.447 204 E N 0.213 120.422 120.200 0.015 0.000 2.110 204 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 204 E C 1.930 178.531 176.600 0.002 0.000 0.988 204 E CA 0.704 57.110 56.400 0.009 0.000 0.804 204 E CB -0.022 29.677 29.700 -0.002 0.000 0.745 204 E HN 0.128 nan 8.360 nan 0.000 0.458 205 M N 0.730 120.328 119.600 -0.003 0.000 2.530 205 M HA -0.111 4.368 4.480 -0.000 0.000 0.261 205 M C 2.178 178.475 176.300 -0.004 0.000 1.067 205 M CA 1.130 56.425 55.300 -0.008 0.000 1.071 205 M CB -1.048 31.548 32.600 -0.007 0.000 1.405 205 M HN 0.063 nan 8.290 nan 0.000 0.478 206 S N -0.784 114.920 115.700 0.005 0.000 2.474 206 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 206 S C 1.871 176.474 174.600 0.006 0.000 0.997 206 S CA 0.721 58.926 58.200 0.009 0.000 0.949 206 S CB -0.865 62.347 63.200 0.020 0.000 0.766 206 S HN 0.304 nan 8.310 nan 0.000 0.517 207 V N 1.413 121.327 119.914 -0.000 0.000 2.515 207 V HA 0.270 4.390 4.120 -0.000 0.000 0.250 207 V C 1.479 177.563 176.094 -0.017 0.000 1.058 207 V CA 1.180 63.475 62.300 -0.008 0.000 1.064 207 V CB -1.249 30.564 31.823 -0.017 0.000 0.675 207 V HN 0.900 nan 8.190 nan 0.000 0.461 208 G N -1.027 107.759 108.800 -0.023 0.000 2.336 208 G HA2 0.143 4.103 3.960 -0.000 0.000 0.300 208 G HA3 0.143 4.103 3.960 -0.000 0.000 0.300 208 G C -1.633 173.244 174.900 -0.038 0.000 1.375 208 G CA -0.131 44.952 45.100 -0.027 0.000 0.885 208 G HN -0.056 nan 8.290 nan 0.000 0.599 209 D N 1.031 121.414 120.400 -0.029 0.000 2.970 209 D HA 0.400 5.040 4.640 -0.000 0.000 0.282 209 D C 0.522 176.798 176.300 -0.039 0.000 1.291 209 D CA 0.129 54.114 54.000 -0.024 0.000 0.967 209 D CB -0.034 40.769 40.800 0.005 0.000 1.017 209 D HN 0.614 nan 8.370 nan 0.000 0.512 210 T N -0.991 113.474 114.554 -0.148 0.000 2.893 210 T HA 0.544 4.894 4.350 -0.000 0.000 0.324 210 T C 0.266 174.750 174.700 -0.360 0.000 1.082 210 T CA -0.689 61.195 62.100 -0.361 0.000 0.983 210 T CB 1.207 69.602 68.868 -0.788 0.000 1.005 210 T HN 0.128 nan 8.240 nan 0.000 0.475 211 T N 1.362 115.869 114.554 -0.078 0.000 2.907 211 T HA 0.759 5.109 4.350 -0.000 0.000 0.290 211 T C -0.957 173.843 174.700 0.166 0.000 1.066 211 T CA -1.111 60.996 62.100 0.011 0.000 1.012 211 T CB 2.068 70.953 68.868 0.027 0.000 1.184 211 T HN 0.609 nan 8.240 nan 0.000 0.522 212 L N 1.098 122.408 121.223 0.146 0.000 2.386 212 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 212 L C -1.235 175.707 176.870 0.119 0.000 0.993 212 L CA -0.392 54.555 54.840 0.178 0.000 0.819 212 L CB 2.128 44.321 42.059 0.222 0.000 1.294 212 L HN 1.034 nan 8.230 nan 0.000 0.414 213 T N 5.899 120.522 114.554 0.115 0.000 2.879 213 T HA 0.603 4.952 4.350 -0.000 0.000 0.290 213 T C -0.326 174.431 174.700 0.095 0.000 0.993 213 T CA -0.255 61.901 62.100 0.094 0.000 0.975 213 T CB 1.537 70.454 68.868 0.082 0.000 0.981 213 T HN 0.391 nan 8.240 nan 0.000 0.439 214 I N 2.908 123.527 120.570 0.082 0.000 2.418 214 I HA 0.346 4.515 4.170 -0.000 0.000 0.287 214 I C -0.006 176.142 176.117 0.052 0.000 1.008 214 I CA -0.733 60.609 61.300 0.070 0.000 1.104 214 I CB 2.021 40.051 38.000 0.051 0.000 1.264 214 I HN 0.490 nan 8.210 nan 0.000 0.438 215 T N 3.794 118.373 114.554 0.042 0.000 2.795 215 T HA 0.387 4.736 4.350 -0.000 0.000 0.282 215 T C -0.030 174.675 174.700 0.008 0.000 0.980 215 T CA -0.297 61.819 62.100 0.025 0.000 1.012 215 T CB 1.814 70.695 68.868 0.021 0.000 0.936 215 T HN 0.502 nan 8.240 nan 0.000 0.457 216 T N 2.251 116.800 114.554 -0.008 0.000 2.930 216 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 216 T C -0.862 173.814 174.700 -0.039 0.000 1.052 216 T CA -0.774 61.313 62.100 -0.020 0.000 1.017 216 T CB 1.344 70.198 68.868 -0.023 0.000 1.137 216 T HN 0.812 nan 8.240 nan 0.000 0.511 217 D N 0.436 120.812 120.400 -0.040 0.000 2.592 217 D HA 0.334 4.973 4.640 -0.000 0.000 0.259 217 D C 1.169 177.433 176.300 -0.060 0.000 1.144 217 D CA -0.750 53.217 54.000 -0.055 0.000 1.080 217 D CB 0.503 41.277 40.800 -0.044 0.000 1.225 217 D HN 0.429 nan 8.370 nan 0.000 0.619 218 K N -0.660 119.700 120.400 -0.067 0.000 2.160 218 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 218 K C -0.120 176.454 176.600 -0.044 0.000 1.047 218 K CA 1.435 57.685 56.287 -0.063 0.000 0.930 218 K CB -0.254 32.209 32.500 -0.062 0.000 0.720 218 K HN 0.421 nan 8.250 nan 0.000 0.450 219 D N 1.035 121.414 120.400 -0.035 0.000 2.395 219 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 219 D C -0.510 175.775 176.300 -0.024 0.000 1.146 219 D CA 0.113 54.097 54.000 -0.026 0.000 0.830 219 D CB 0.197 40.984 40.800 -0.021 0.000 0.958 219 D HN 0.187 nan 8.370 nan 0.000 0.501 220 D N 0.323 120.706 120.400 -0.028 0.000 3.012 220 D HA -0.161 4.479 4.640 -0.000 0.000 0.222 220 D C -0.412 175.876 176.300 -0.020 0.000 1.167 220 D CA 0.677 54.662 54.000 -0.026 0.000 0.854 220 D CB -1.493 39.293 40.800 -0.023 0.000 1.107 220 D HN 0.225 nan 8.370 nan 0.000 0.421 221 N N -0.696 117.993 118.700 -0.019 0.000 2.518 221 N HA 0.369 5.109 4.740 -0.000 0.000 0.283 221 N C -0.324 175.181 175.510 -0.009 0.000 1.119 221 N CA -0.417 52.625 53.050 -0.012 0.000 0.983 221 N CB 1.175 39.655 38.487 -0.012 0.000 1.139 221 N HN -0.117 nan 8.380 nan 0.000 0.465 222 V N 2.344 122.258 119.914 0.001 0.000 2.470 222 V HA 0.055 4.174 4.120 -0.000 0.000 0.276 222 V C 1.155 177.255 176.094 0.009 0.000 1.040 222 V CA -0.056 62.250 62.300 0.010 0.000 1.008 222 V CB 1.131 32.972 31.823 0.029 0.000 0.990 222 V HN 0.497 nan 8.190 nan 0.000 0.477 223 V N 4.120 124.038 119.914 0.006 0.000 3.085 223 V HA 0.482 4.602 4.120 -0.000 0.000 0.245 223 V C 0.729 176.828 176.094 0.008 0.000 1.114 223 V CA 1.296 63.597 62.300 0.001 0.000 1.108 223 V CB 0.769 32.586 31.823 -0.010 0.000 0.798 223 V HN 0.951 nan 8.190 nan 0.000 0.471 224 A N -0.122 122.708 122.820 0.018 0.000 2.604 224 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 224 A C -1.182 176.426 177.584 0.041 0.000 1.067 224 A CA -0.461 51.590 52.037 0.024 0.000 0.683 224 A CB 1.714 20.725 19.000 0.018 0.000 1.281 224 A HN 0.123 nan 8.150 nan 0.000 0.407 225 M N 0.597 120.224 119.600 0.045 0.000 2.520 225 M HA 0.637 5.117 4.480 -0.000 0.000 0.283 225 M C -1.169 175.160 176.300 0.049 0.000 1.237 225 M CA -0.530 54.810 55.300 0.067 0.000 0.885 225 M CB 2.691 35.348 32.600 0.095 0.000 1.727 225 M HN 0.758 nan 8.290 nan 0.000 0.468 226 Q N 2.624 122.462 119.800 0.064 0.000 2.380 226 Q HA 0.380 4.720 4.340 -0.000 0.000 0.245 226 Q C -2.015 174.029 176.000 0.073 0.000 0.893 226 Q CA -0.731 55.102 55.803 0.050 0.000 0.922 226 Q CB 1.585 30.351 28.738 0.046 0.000 1.432 226 Q HN 0.576 nan 8.270 nan 0.000 0.434 227 K N 1.103 121.537 120.400 0.056 0.000 2.185 227 K HA 0.881 5.201 4.320 -0.000 0.000 0.269 227 K C -0.851 175.812 176.600 0.106 0.000 0.987 227 K CA -0.444 55.908 56.287 0.108 0.000 0.865 227 K CB 2.040 34.569 32.500 0.049 0.000 1.090 227 K HN 0.313 nan 8.250 nan 0.000 0.450 228 S N 1.230 117.038 115.700 0.180 0.000 2.542 228 S HA 0.913 5.383 4.470 -0.000 0.000 0.293 228 S C -0.613 174.133 174.600 0.242 0.000 1.089 228 S CA -0.203 58.086 58.200 0.149 0.000 0.961 228 S CB 1.665 64.924 63.200 0.099 0.000 1.062 228 S HN 1.151 nan 8.310 nan 0.000 0.483 229 G N 0.426 109.338 108.800 0.186 0.000 2.587 229 G HA2 0.277 4.237 3.960 -0.000 0.000 0.686 229 G HA3 0.277 4.237 3.960 -0.000 0.000 0.686 229 G C -0.173 174.892 174.900 0.275 0.000 1.236 229 G CA -0.602 44.634 45.100 0.226 0.000 0.820 229 G HN 1.074 nan 8.290 nan 0.000 0.645 230 G N 0.636 109.561 108.800 0.208 0.000 2.770 230 G HA2 0.774 4.734 3.960 -0.000 0.000 0.307 230 G HA3 0.774 4.734 3.960 -0.000 0.000 0.307 230 G C -0.171 174.879 174.900 0.249 0.000 0.863 230 G CA 0.637 45.830 45.100 0.155 0.000 1.595 230 G HN 1.986 nan 8.290 nan 0.000 0.496 231 Y N -0.299 120.004 120.300 0.005 0.000 2.677 231 Y HA 0.623 5.172 4.550 -0.000 0.000 0.334 231 Y C -1.531 174.372 175.900 0.004 0.000 1.196 231 Y CA -1.795 56.309 58.100 0.007 0.000 1.059 231 Y CB 1.136 39.604 38.460 0.014 0.000 1.315 231 Y HN 0.097 nan 8.280 nan 0.000 0.455 232 L N 3.967 125.156 121.223 -0.055 0.000 2.257 232 L HA 0.408 4.748 4.340 -0.000 0.000 0.290 232 L C -0.422 176.388 176.870 -0.100 0.000 1.044 232 L CA -0.746 54.000 54.840 -0.157 0.000 0.810 232 L CB 1.488 43.522 42.059 -0.042 0.000 1.193 232 L HN 0.644 nan 8.230 nan 0.000 0.425 233 L N 4.290 125.358 121.223 -0.257 0.000 2.313 233 L HA 0.174 4.514 4.340 -0.000 0.000 0.282 233 L C 0.336 177.223 176.870 0.029 0.000 1.092 233 L CA -0.053 54.768 54.840 -0.032 0.000 0.831 233 L CB 0.886 42.883 42.059 -0.104 0.000 1.159 233 L HN 0.654 nan 8.230 nan 0.000 0.442 234 D N 4.159 124.622 120.400 0.106 0.000 2.390 234 D HA -0.075 4.565 4.640 -0.000 0.000 0.249 234 D C 0.772 177.145 176.300 0.121 0.000 1.144 234 D CA 0.093 54.146 54.000 0.089 0.000 0.880 234 D CB 1.281 42.137 40.800 0.094 0.000 1.182 234 D HN 0.667 nan 8.370 nan 0.000 0.451 235 E N 2.887 123.142 120.200 0.091 0.000 2.077 235 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 235 E C 1.728 178.435 176.600 0.178 0.000 0.989 235 E CA 0.809 57.289 56.400 0.134 0.000 0.800 235 E CB 0.219 29.966 29.700 0.078 0.000 0.746 235 E HN 0.411 nan 8.360 nan 0.000 0.452 236 K N 1.275 121.745 120.400 0.116 0.000 2.057 236 K HA -0.154 4.165 4.320 -0.000 0.000 0.206 236 K C 2.247 178.908 176.600 0.101 0.000 1.050 236 K CA 0.836 57.178 56.287 0.091 0.000 0.935 236 K CB -0.544 31.992 32.500 0.060 0.000 0.715 236 K HN 0.277 nan 8.250 nan 0.000 0.439 237 L N 0.625 121.926 121.223 0.129 0.000 2.046 237 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 237 L C 2.518 179.471 176.870 0.138 0.000 1.077 237 L CA 1.392 56.325 54.840 0.155 0.000 0.747 237 L CB -0.409 41.760 42.059 0.183 0.000 0.896 237 L HN 0.174 nan 8.230 nan 0.000 0.432 238 F N 1.024 121.005 119.950 0.052 0.000 2.102 238 F HA -0.275 4.252 4.527 -0.001 0.000 0.298 238 F C 2.194 177.996 175.800 0.003 0.000 1.105 238 F CA 2.013 60.028 58.000 0.024 0.000 1.239 238 F CB -0.501 38.511 39.000 0.019 0.000 0.991 238 F HN 0.190 nan 8.300 nan 0.000 0.474 239 D N 0.452 120.749 120.400 -0.172 0.000 2.123 239 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 239 D C 2.110 178.259 176.300 -0.251 0.000 0.992 239 D CA 1.807 55.661 54.000 -0.243 0.000 0.833 239 D CB -0.330 40.456 40.800 -0.023 0.000 0.954 239 D HN 0.560 nan 8.370 nan 0.000 0.455 240 E N 0.002 120.116 120.200 -0.143 0.000 2.107 240 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 240 E C 2.055 178.524 176.600 -0.218 0.000 0.982 240 E CA 0.098 56.438 56.400 -0.100 0.000 0.809 240 E CB -0.009 29.715 29.700 0.039 0.000 0.756 240 E HN 0.087 nan 8.360 nan 0.000 0.459 241 L N 1.578 122.604 121.223 -0.328 0.000 2.201 241 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 241 L C 1.902 178.537 176.870 -0.392 0.000 1.105 241 L CA 1.189 55.740 54.840 -0.482 0.000 0.775 241 L CB -0.569 41.252 42.059 -0.398 0.000 0.913 241 L HN 0.185 nan 8.230 nan 0.000 0.440 242 L N -0.886 120.051 121.223 -0.477 0.000 1.961 242 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 242 L C 2.183 178.916 176.870 -0.229 0.000 1.072 242 L CA 2.110 56.699 54.840 -0.418 0.000 0.749 242 L CB -0.534 41.200 42.059 -0.542 0.000 0.889 242 L HN 0.311 nan 8.230 nan 0.000 0.432 243 D N -0.512 119.773 120.400 -0.192 0.000 2.092 243 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 243 D C 2.229 178.474 176.300 -0.093 0.000 0.994 243 D CA 1.337 55.270 54.000 -0.112 0.000 0.828 243 D CB -0.404 40.347 40.800 -0.081 0.000 0.963 243 D HN 0.212 nan 8.370 nan 0.000 0.450 244 V N 1.193 121.037 119.914 -0.117 0.000 2.324 244 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 244 V C 2.579 178.633 176.094 -0.066 0.000 1.060 244 V CA 1.880 64.127 62.300 -0.088 0.000 1.042 244 V CB -0.467 31.257 31.823 -0.164 0.000 0.650 244 V HN 0.151 nan 8.190 nan 0.000 0.450 245 S N -0.326 115.312 115.700 -0.105 0.000 2.368 245 S HA -0.090 4.379 4.470 -0.000 0.000 0.224 245 S C 1.910 176.496 174.600 -0.023 0.000 1.029 245 S CA 1.251 59.426 58.200 -0.042 0.000 0.988 245 S CB -0.240 62.924 63.200 -0.059 0.000 0.838 245 S HN 0.404 nan 8.310 nan 0.000 0.462 246 I N 2.529 123.071 120.570 -0.046 0.000 2.163 246 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 246 I C 2.273 178.375 176.117 -0.025 0.000 1.085 246 I CA 1.428 62.707 61.300 -0.035 0.000 1.347 246 I CB -1.672 36.303 38.000 -0.042 0.000 1.044 246 I HN 0.310 nan 8.210 nan 0.000 0.408 247 N N 0.544 119.232 118.700 -0.021 0.000 2.120 247 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 247 N C 2.021 177.529 175.510 -0.003 0.000 1.024 247 N CA 1.589 54.634 53.050 -0.009 0.000 0.852 247 N CB -0.126 38.362 38.487 0.001 0.000 1.003 247 N HN 0.275 nan 8.380 nan 0.000 0.424 248 C N -0.211 119.097 119.300 0.014 0.000 2.425 248 C HA 0.059 4.518 4.460 -0.000 0.000 0.277 248 C C 2.775 177.719 174.990 -0.076 0.000 1.280 248 C CA 0.835 59.864 59.018 0.019 0.000 1.744 248 C CB -1.497 26.331 27.740 0.147 0.000 1.989 248 C HN 0.616 nan 8.230 nan 0.000 0.491 249 A N 0.075 122.863 122.820 -0.054 0.000 1.930 249 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 249 A C 2.279 179.822 177.584 -0.067 0.000 1.175 249 A CA 1.182 53.173 52.037 -0.077 0.000 0.627 249 A CB -0.512 18.462 19.000 -0.044 0.000 0.815 249 A HN 0.635 nan 8.150 nan 0.000 0.443 250 R N -0.383 120.090 120.500 -0.046 0.000 2.081 250 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 250 R C 1.935 178.218 176.300 -0.029 0.000 1.131 250 R CA 1.421 57.500 56.100 -0.034 0.000 0.960 250 R CB -0.179 30.107 30.300 -0.023 0.000 0.856 250 R HN 0.340 nan 8.270 nan 0.000 0.436 251 K N 0.801 121.177 120.400 -0.040 0.000 2.025 251 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 251 K C 2.196 178.765 176.600 -0.053 0.000 1.049 251 K CA 1.032 57.295 56.287 -0.039 0.000 0.933 251 K CB -0.536 31.941 32.500 -0.039 0.000 0.714 251 K HN 0.214 nan 8.250 nan 0.000 0.438 252 L N 0.536 121.691 121.223 -0.113 0.000 2.046 252 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 252 L C 2.783 179.716 176.870 0.105 0.000 1.077 252 L CA 1.091 55.873 54.840 -0.097 0.000 0.747 252 L CB -0.371 41.547 42.059 -0.236 0.000 0.896 252 L HN 0.190 nan 8.230 nan 0.000 0.432 253 R N 0.339 120.882 120.500 0.073 0.000 2.139 253 R HA -0.204 4.135 4.340 -0.000 0.000 0.243 253 R C 2.032 178.451 176.300 0.197 0.000 1.145 253 R CA 1.464 57.626 56.100 0.104 0.000 0.976 253 R CB -0.054 30.221 30.300 -0.042 0.000 0.866 253 R HN 0.441 nan 8.270 nan 0.000 0.449 254 E N 0.001 120.264 120.200 0.106 0.000 2.208 254 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 254 E C 1.547 178.200 176.600 0.089 0.000 0.988 254 E CA 0.695 57.144 56.400 0.082 0.000 0.828 254 E CB 0.138 29.857 29.700 0.030 0.000 0.763 254 E HN 0.321 nan 8.360 nan 0.000 0.478 255 K N 0.076 120.517 120.400 0.068 0.000 2.442 255 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 255 K C 1.549 178.081 176.600 -0.113 0.000 1.044 255 K CA 0.776 57.030 56.287 -0.056 0.000 0.948 255 K CB -0.067 32.341 32.500 -0.153 0.000 0.762 255 K HN 0.166 nan 8.250 nan 0.000 0.472 256 F N 1.303 121.233 119.950 -0.034 0.000 2.416 256 F HA -0.020 4.506 4.527 -0.000 0.000 0.296 256 F C 2.452 178.239 175.800 -0.021 0.000 1.099 256 F CA 0.668 58.652 58.000 -0.027 0.000 1.427 256 F CB -0.017 38.966 39.000 -0.028 0.000 1.079 256 F HN -0.058 nan 8.300 nan 0.000 0.536 257 K N 0.407 120.900 120.400 0.154 0.000 1.964 257 K HA -0.110 4.210 4.320 -0.000 0.000 0.218 257 K C 0.934 177.559 176.600 0.041 0.000 1.043 257 K CA 1.157 57.492 56.287 0.079 0.000 0.966 257 K CB -0.109 32.424 32.500 0.054 0.000 0.739 257 K HN -0.034 nan 8.250 nan 0.000 0.443 258 E N 0.000 120.211 120.200 0.019 0.000 2.725 258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 258 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 258 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440