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 3ori_1_C DATA FIRST_RESID 10 DATA SEQUENCE RYELGEILGF GGMSEVHLAR DLRDHRDVAV KVLRADLARD PSFYLRFRRE DATA SEQUENCE AQNAAALNHP AIVAVYDTGE AETPAGPLPY IVMEYVDGVT LRDIVHTEGP DATA SEQUENCE MTPKRAIEVI ADACQALNFS HQNGIIHRDV KPANIMISAT NAVKVMDFGI DATA SEQUENCE ARAIXXXXXX XXXXXXXXGT AQYLSPEQAR GDSVDARSDV YSLGCVLYEV DATA SEQUENCE LTGEPPFTGD SPVSVAYQHV REDPIPPSAR HEGLSADLDA VVLKALAKNP DATA SEQUENCE ENRYQTAAEM RADLVRVHNG EPPEAPKVLT D 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.024 176.300 -0.460 0.000 0.893 10 R CA 0.000 55.893 56.100 -0.345 0.000 0.921 10 R CB 0.000 29.985 30.300 -0.525 0.000 0.687 11 Y N 1.762 122.025 120.300 -0.063 0.000 2.356 11 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 11 Y C -0.074 175.772 175.900 -0.090 0.000 0.958 11 Y CA -0.177 57.878 58.100 -0.075 0.000 1.196 11 Y CB 1.554 39.959 38.460 -0.092 0.000 1.137 11 Y HN 0.118 nan 8.280 nan 0.000 0.485 12 E N 4.248 124.472 120.200 0.040 0.000 2.070 12 E HA 0.407 4.757 4.350 0.000 0.000 0.282 12 E C -0.701 175.896 176.600 -0.005 0.000 1.104 12 E CA -0.700 55.701 56.400 0.002 0.000 0.876 12 E CB 0.286 29.980 29.700 -0.011 0.000 1.055 12 E HN 0.602 nan 8.360 nan 0.000 0.401 13 L N 2.688 123.884 121.223 -0.045 0.000 2.456 13 L HA 0.545 4.885 4.340 0.000 0.000 0.272 13 L C 1.326 178.180 176.870 -0.026 0.000 1.189 13 L CA 1.025 55.822 54.840 -0.072 0.000 0.846 13 L CB 1.592 43.524 42.059 -0.210 0.000 1.111 13 L HN 0.743 nan 8.230 nan 0.000 0.475 14 G N 1.270 110.076 108.800 0.009 0.000 3.234 14 G HA2 0.439 4.399 3.960 0.000 0.000 0.159 14 G HA3 0.439 4.399 3.960 0.000 0.000 0.159 14 G C -0.769 174.169 174.900 0.064 0.000 1.175 14 G CA -0.428 44.681 45.100 0.015 0.000 0.900 14 G HN 0.639 nan 8.290 nan 0.000 0.621 15 E N -0.129 120.075 120.200 0.005 0.000 2.418 15 E HA 0.177 4.528 4.350 0.000 0.000 0.261 15 E C -0.123 176.420 176.600 -0.096 0.000 1.070 15 E CA -0.259 56.129 56.400 -0.019 0.000 0.931 15 E CB 0.907 30.587 29.700 -0.034 0.000 0.954 15 E HN 0.189 nan 8.360 nan 0.000 0.439 16 I N 3.416 123.863 120.570 -0.206 0.000 2.556 16 I HA -0.092 4.078 4.170 0.000 0.000 0.284 16 I C 1.063 176.982 176.117 -0.330 0.000 1.114 16 I CA 0.080 61.092 61.300 -0.480 0.000 1.418 16 I CB 0.460 38.122 38.000 -0.563 0.000 1.394 16 I HN 0.749 nan 8.210 nan 0.000 0.552 17 L N 5.529 126.555 121.223 -0.328 0.000 2.253 17 L HA 0.262 4.603 4.340 0.000 0.000 0.205 17 L C 1.003 177.745 176.870 -0.213 0.000 1.078 17 L CA 0.296 55.030 54.840 -0.178 0.000 0.805 17 L CB -0.006 42.008 42.059 -0.075 0.000 0.963 17 L HN 0.795 nan 8.230 nan 0.000 0.459 18 G N -1.384 107.190 108.800 -0.376 0.000 2.523 18 G HA2 0.452 4.413 3.960 0.000 0.000 0.291 18 G HA3 0.452 4.413 3.960 0.000 0.000 0.291 18 G C -1.947 172.626 174.900 -0.546 0.000 1.450 18 G CA -0.578 44.317 45.100 -0.341 0.000 0.790 18 G HN -0.194 nan 8.290 nan 0.000 0.496 19 F N 0.346 120.280 119.950 -0.026 0.000 2.467 19 F HA 0.679 5.206 4.527 0.000 0.000 0.336 19 F C 0.891 176.694 175.800 0.005 0.000 1.123 19 F CA -0.233 57.757 58.000 -0.017 0.000 0.964 19 F CB 2.607 41.593 39.000 -0.022 0.000 1.136 19 F HN 0.699 nan 8.300 nan 0.000 0.447 20 G N 0.599 109.509 108.800 0.183 0.000 2.597 20 G HA2 0.442 4.403 3.960 0.000 0.000 0.317 20 G HA3 0.442 4.403 3.960 0.000 0.000 0.317 20 G C 0.820 175.799 174.900 0.132 0.000 1.230 20 G CA -0.456 44.727 45.100 0.137 0.000 0.996 20 G HN 0.827 nan 8.290 nan 0.000 0.490 21 G N -0.376 108.494 108.800 0.116 0.000 2.470 21 G HA2 -0.051 3.909 3.960 0.000 0.000 0.220 21 G HA3 -0.051 3.909 3.960 0.000 0.000 0.220 21 G C 1.242 176.193 174.900 0.084 0.000 1.121 21 G CA 1.405 46.568 45.100 0.104 0.000 0.766 21 G HN 0.718 nan 8.290 nan 0.000 0.553 22 M N -0.700 118.973 119.600 0.121 0.000 2.504 22 M HA 0.458 4.938 4.480 0.000 0.000 0.370 22 M C -0.109 176.256 176.300 0.108 0.000 1.110 22 M CA -0.384 54.964 55.300 0.080 0.000 0.938 22 M CB 1.193 33.923 32.600 0.218 0.000 1.460 22 M HN 0.088 nan 8.290 nan 0.000 0.535 23 S N -0.902 114.878 115.700 0.134 0.000 2.588 23 S HA 0.608 5.078 4.470 0.000 0.000 0.269 23 S C -1.485 173.201 174.600 0.142 0.000 1.157 23 S CA -0.859 57.434 58.200 0.155 0.000 0.824 23 S CB 2.068 65.423 63.200 0.259 0.000 1.126 23 S HN 0.397 nan 8.310 nan 0.000 0.464 24 E N 0.641 120.910 120.200 0.116 0.000 2.187 24 E HA 0.604 4.954 4.350 0.000 0.000 0.268 24 E C -1.314 175.281 176.600 -0.008 0.000 0.896 24 E CA -1.024 55.380 56.400 0.008 0.000 0.766 24 E CB 2.282 32.026 29.700 0.074 0.000 1.142 24 E HN 0.454 nan 8.360 nan 0.000 0.408 25 V N 3.861 123.663 119.914 -0.187 0.000 2.384 25 V HA 0.256 4.376 4.120 0.000 0.000 0.287 25 V C -0.298 175.645 176.094 -0.252 0.000 1.020 25 V CA -0.663 61.576 62.300 -0.102 0.000 0.850 25 V CB 1.093 32.877 31.823 -0.066 0.000 0.987 25 V HN 0.630 nan 8.190 nan 0.000 0.436 26 H N 3.636 122.641 119.070 -0.108 0.000 2.569 26 H HA 0.442 4.999 4.556 0.000 0.000 0.357 26 H C -0.636 174.618 175.328 -0.123 0.000 1.153 26 H CA -0.933 55.043 56.048 -0.121 0.000 1.193 26 H CB 2.722 32.418 29.762 -0.111 0.000 1.602 26 H HN 0.440 nan 8.280 nan 0.000 0.523 27 L N 2.053 123.243 121.223 -0.054 0.000 2.416 27 L HA 0.389 4.729 4.340 0.000 0.000 0.272 27 L C -0.266 176.559 176.870 -0.076 0.000 1.161 27 L CA 0.105 54.840 54.840 -0.175 0.000 0.845 27 L CB 0.093 41.969 42.059 -0.304 0.000 1.119 27 L HN 0.788 nan 8.230 nan 0.000 0.464 28 A N 4.549 127.323 122.820 -0.077 0.000 2.498 28 A HA 0.779 5.099 4.320 0.000 0.000 0.298 28 A C -1.059 176.534 177.584 0.016 0.000 1.075 28 A CA -0.870 51.163 52.037 -0.007 0.000 0.714 28 A CB 1.254 20.278 19.000 0.040 0.000 1.299 28 A HN 0.660 nan 8.150 nan 0.000 0.407 29 R N 1.305 121.823 120.500 0.031 0.000 2.229 29 R HA 0.358 4.699 4.340 0.000 0.000 0.328 29 R C -0.919 175.412 176.300 0.051 0.000 1.009 29 R CA -0.239 55.882 56.100 0.035 0.000 0.864 29 R CB 0.742 31.050 30.300 0.014 0.000 1.085 29 R HN 0.634 nan 8.270 nan 0.000 0.453 30 D N 5.193 125.624 120.400 0.052 0.000 2.359 30 D HA 0.009 4.649 4.640 0.000 0.000 0.250 30 D C 0.624 176.809 176.300 -0.191 0.000 1.264 30 D CA 0.071 54.015 54.000 -0.094 0.000 0.911 30 D CB 0.588 41.371 40.800 -0.027 0.000 1.056 30 D HN 0.683 nan 8.370 nan 0.000 0.499 31 L N 3.065 124.141 121.223 -0.244 0.000 2.465 31 L HA -0.083 4.257 4.340 0.000 0.000 0.224 31 L C 2.782 179.406 176.870 -0.409 0.000 1.145 31 L CA 0.705 55.395 54.840 -0.250 0.000 0.834 31 L CB -0.367 41.588 42.059 -0.173 0.000 0.944 31 L HN 0.338 nan 8.230 nan 0.000 0.451 32 R N -0.202 120.065 120.500 -0.388 0.000 2.055 32 R HA -0.043 4.298 4.340 0.000 0.000 0.221 32 R C 1.601 177.670 176.300 -0.385 0.000 1.154 32 R CA 1.430 57.316 56.100 -0.358 0.000 0.975 32 R CB -1.046 29.094 30.300 -0.267 0.000 0.869 32 R HN 0.224 nan 8.270 nan 0.000 0.437 33 D N -0.151 120.078 120.400 -0.285 0.000 2.340 33 D HA 0.058 4.698 4.640 0.000 0.000 0.220 33 D C -0.543 175.705 176.300 -0.087 0.000 1.039 33 D CA 0.080 53.980 54.000 -0.168 0.000 0.866 33 D CB -0.150 40.572 40.800 -0.130 0.000 0.913 33 D HN 0.615 nan 8.370 nan 0.000 0.523 34 H N 0.024 119.061 119.070 -0.056 0.000 2.672 34 H HA -0.200 4.356 4.556 0.000 0.000 0.325 34 H C 0.293 175.609 175.328 -0.020 0.000 1.158 34 H CA 0.708 56.735 56.048 -0.035 0.000 1.134 34 H CB -1.288 28.457 29.762 -0.028 0.000 1.553 34 H HN 0.297 nan 8.280 nan 0.000 0.419 35 R N 1.041 121.572 120.500 0.052 0.000 2.673 35 R HA 0.255 4.595 4.340 0.000 0.000 0.281 35 R C -1.192 175.158 176.300 0.083 0.000 0.991 35 R CA -0.811 55.326 56.100 0.062 0.000 0.896 35 R CB 1.686 31.994 30.300 0.013 0.000 1.201 35 R HN -0.030 nan 8.270 nan 0.000 0.457 36 D N 2.776 123.243 120.400 0.112 0.000 2.308 36 D HA 0.272 4.912 4.640 0.000 0.000 0.251 36 D C -0.193 176.214 176.300 0.178 0.000 1.127 36 D CA 0.112 54.170 54.000 0.096 0.000 0.876 36 D CB 1.662 42.519 40.800 0.095 0.000 1.176 36 D HN 0.348 nan 8.370 nan 0.000 0.446 37 V N -1.134 118.861 119.914 0.134 0.000 3.102 37 V HA 0.920 5.040 4.120 0.000 0.000 0.312 37 V C -0.579 175.574 176.094 0.099 0.000 1.135 37 V CA -1.304 61.129 62.300 0.221 0.000 1.022 37 V CB 1.723 33.718 31.823 0.286 0.000 1.056 37 V HN 0.505 nan 8.190 nan 0.000 0.436 38 A N 1.602 124.507 122.820 0.141 0.000 2.290 38 A HA 0.820 5.141 4.320 0.000 0.000 0.310 38 A C -0.503 177.104 177.584 0.038 0.000 1.202 38 A CA -0.609 51.474 52.037 0.076 0.000 0.837 38 A CB 1.157 20.231 19.000 0.124 0.000 1.139 38 A HN 1.384 nan 8.150 nan 0.000 0.509 39 V N 3.325 123.248 119.914 0.015 0.000 2.378 39 V HA 0.337 4.457 4.120 0.000 0.000 0.288 39 V C 0.156 176.297 176.094 0.079 0.000 1.016 39 V CA -0.603 61.694 62.300 -0.006 0.000 0.840 39 V CB 1.259 32.996 31.823 -0.144 0.000 0.994 39 V HN 0.917 nan 8.190 nan 0.000 0.431 40 K N 4.480 124.956 120.400 0.128 0.000 2.234 40 K HA 0.708 5.028 4.320 0.000 0.000 0.277 40 K C -1.328 175.466 176.600 0.324 0.000 1.038 40 K CA -0.353 56.051 56.287 0.195 0.000 0.888 40 K CB 1.537 34.134 32.500 0.161 0.000 1.091 40 K HN 0.490 nan 8.250 nan 0.000 0.467 41 V N 5.214 125.271 119.914 0.240 0.000 2.604 41 V HA 0.251 4.371 4.120 0.000 0.000 0.305 41 V C -0.501 175.562 176.094 -0.052 0.000 1.043 41 V CA -1.185 61.179 62.300 0.107 0.000 0.888 41 V CB 1.473 33.315 31.823 0.032 0.000 0.995 41 V HN 0.735 nan 8.190 nan 0.000 0.429 42 L N 4.729 125.661 121.223 -0.485 0.000 2.453 42 L HA 0.305 4.645 4.340 0.000 0.000 0.272 42 L C 0.787 177.525 176.870 -0.220 0.000 1.182 42 L CA 0.391 54.891 54.840 -0.567 0.000 0.858 42 L CB 0.121 41.566 42.059 -1.023 0.000 1.120 42 L HN 0.602 nan 8.230 nan 0.000 0.474 43 R N 3.851 124.279 120.500 -0.121 0.000 2.480 43 R HA 0.053 4.393 4.340 0.000 0.000 0.303 43 R C 1.422 177.672 176.300 -0.084 0.000 0.985 43 R CA 0.493 56.552 56.100 -0.069 0.000 1.051 43 R CB 0.455 30.712 30.300 -0.072 0.000 0.935 43 R HN 0.950 nan 8.270 nan 0.000 0.410 44 A N 3.860 126.652 122.820 -0.046 0.000 1.958 44 A HA -0.268 4.052 4.320 0.000 0.000 0.221 44 A C 1.672 179.241 177.584 -0.025 0.000 1.178 44 A CA 2.164 54.184 52.037 -0.029 0.000 0.642 44 A CB -0.364 18.630 19.000 -0.011 0.000 0.816 44 A HN 0.946 nan 8.150 nan 0.000 0.453 45 D N -0.418 119.956 120.400 -0.044 0.000 2.249 45 D HA -0.052 4.588 4.640 0.000 0.000 0.205 45 D C 1.748 178.011 176.300 -0.060 0.000 0.962 45 D CA 0.824 54.799 54.000 -0.043 0.000 0.860 45 D CB -0.393 40.379 40.800 -0.048 0.000 0.955 45 D HN 0.503 nan 8.370 nan 0.000 0.505 46 L N 0.493 121.641 121.223 -0.124 0.000 2.418 46 L HA 0.149 4.489 4.340 0.000 0.000 0.218 46 L C 2.712 179.590 176.870 0.013 0.000 1.125 46 L CA 0.523 55.249 54.840 -0.189 0.000 0.835 46 L CB -0.202 41.550 42.059 -0.512 0.000 0.953 46 L HN 0.026 nan 8.230 nan 0.000 0.454 47 A N 0.777 123.617 122.820 0.034 0.000 2.067 47 A HA -0.177 4.143 4.320 0.000 0.000 0.219 47 A C 2.648 180.377 177.584 0.241 0.000 1.158 47 A CA 1.657 53.804 52.037 0.183 0.000 0.661 47 A CB -0.632 18.437 19.000 0.116 0.000 0.801 47 A HN 0.416 nan 8.150 nan 0.000 0.452 48 R N 0.185 120.757 120.500 0.119 0.000 2.276 48 R HA -0.001 4.339 4.340 0.000 0.000 0.203 48 R C 0.667 177.024 176.300 0.095 0.000 1.017 48 R CA 1.098 57.246 56.100 0.079 0.000 1.010 48 R CB -0.814 29.513 30.300 0.045 0.000 0.900 48 R HN 0.579 nan 8.270 nan 0.000 0.469 49 D N -0.217 120.281 120.400 0.162 0.000 2.317 49 D HA 0.208 4.848 4.640 0.000 0.000 0.234 49 D C -1.967 174.463 176.300 0.217 0.000 1.112 49 D CA -2.642 51.476 54.000 0.198 0.000 0.840 49 D CB 1.962 42.952 40.800 0.318 0.000 1.078 49 D HN -0.033 nan 8.370 nan 0.000 0.486 50 P HA -0.157 nan 4.420 nan 0.000 0.219 50 P C 1.387 178.768 177.300 0.134 0.000 1.146 50 P CA 1.099 64.260 63.100 0.103 0.000 0.808 50 P CB 0.177 31.898 31.700 0.035 0.000 0.779 51 S N -1.652 114.100 115.700 0.087 0.000 2.371 51 S HA -0.138 4.332 4.470 0.000 0.000 0.224 51 S C 1.859 176.445 174.600 -0.024 0.000 1.029 51 S CA 0.853 59.043 58.200 -0.017 0.000 0.978 51 S CB -1.548 61.570 63.200 -0.136 0.000 0.833 51 S HN -0.043 nan 8.310 nan 0.000 0.466 52 F N 0.551 120.572 119.950 0.119 0.000 2.186 52 F HA 0.126 4.653 4.527 0.000 0.000 0.299 52 F C 2.390 178.293 175.800 0.171 0.000 1.090 52 F CA 1.060 59.138 58.000 0.130 0.000 1.307 52 F CB -0.856 38.207 39.000 0.104 0.000 1.019 52 F HN 0.224 nan 8.300 nan 0.000 0.489 53 Y N -0.254 120.194 120.300 0.246 0.000 2.224 53 Y HA -0.238 4.312 4.550 0.000 0.000 0.289 53 Y C 2.317 178.316 175.900 0.164 0.000 1.146 53 Y CA 1.062 59.259 58.100 0.162 0.000 1.182 53 Y CB -0.212 38.304 38.460 0.093 0.000 0.983 53 Y HN 0.040 nan 8.280 nan 0.000 0.524 54 L N 0.825 122.246 121.223 0.329 0.000 2.027 54 L HA -0.163 4.177 4.340 0.000 0.000 0.206 54 L C 2.519 179.479 176.870 0.150 0.000 1.074 54 L CA 1.966 56.932 54.840 0.211 0.000 0.745 54 L CB -0.939 41.194 42.059 0.122 0.000 0.898 54 L HN 0.180 nan 8.230 nan 0.000 0.433 55 R N -1.537 119.039 120.500 0.127 0.000 2.105 55 R HA -0.250 4.090 4.340 0.000 0.000 0.239 55 R C 2.357 178.726 176.300 0.114 0.000 1.135 55 R CA 1.949 58.102 56.100 0.087 0.000 0.967 55 R CB -0.630 29.701 30.300 0.052 0.000 0.861 55 R HN 0.417 nan 8.270 nan 0.000 0.442 56 F N 1.151 121.119 119.950 0.031 0.000 2.134 56 F HA -0.117 4.410 4.527 0.000 0.000 0.299 56 F C 2.325 178.095 175.800 -0.050 0.000 1.097 56 F CA 1.558 59.547 58.000 -0.018 0.000 1.264 56 F CB -0.028 38.922 39.000 -0.083 0.000 1.001 56 F HN -0.060 nan 8.300 nan 0.000 0.479 57 R N -0.117 120.488 120.500 0.175 0.000 2.081 57 R HA -0.146 4.194 4.340 0.000 0.000 0.235 57 R C 2.358 178.656 176.300 -0.003 0.000 1.131 57 R CA 1.713 57.863 56.100 0.084 0.000 0.960 57 R CB -0.346 30.035 30.300 0.136 0.000 0.856 57 R HN 0.290 nan 8.270 nan 0.000 0.436 58 R N 0.393 120.897 120.500 0.008 0.000 2.092 58 R HA -0.107 4.233 4.340 0.000 0.000 0.231 58 R C 2.117 178.382 176.300 -0.058 0.000 1.119 58 R CA 1.253 57.344 56.100 -0.015 0.000 0.970 58 R CB -0.059 30.243 30.300 0.003 0.000 0.864 58 R HN 0.355 nan 8.270 nan 0.000 0.440 59 E N 0.477 120.617 120.200 -0.100 0.000 2.051 59 E HA -0.177 4.173 4.350 0.000 0.000 0.192 59 E C 2.096 178.595 176.600 -0.168 0.000 0.991 59 E CA 1.101 57.420 56.400 -0.135 0.000 0.799 59 E CB -0.123 29.462 29.700 -0.191 0.000 0.748 59 E HN 0.335 nan 8.360 nan 0.000 0.449 60 A N 1.434 124.111 122.820 -0.237 0.000 1.884 60 A HA -0.347 3.974 4.320 0.000 0.000 0.219 60 A C 2.144 179.648 177.584 -0.133 0.000 1.197 60 A CA 2.107 54.020 52.037 -0.206 0.000 0.637 60 A CB -0.760 18.118 19.000 -0.205 0.000 0.827 60 A HN 0.283 nan 8.150 nan 0.000 0.450 61 Q N -0.841 118.900 119.800 -0.098 0.000 2.124 61 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 61 Q C 2.008 177.959 176.000 -0.082 0.000 0.977 61 Q CA 1.847 57.607 55.803 -0.072 0.000 0.850 61 Q CB -0.207 28.505 28.738 -0.045 0.000 0.901 61 Q HN 0.711 nan 8.270 nan 0.000 0.429 62 N N -0.242 118.405 118.700 -0.088 0.000 2.142 62 N HA -0.090 4.650 4.740 0.000 0.000 0.186 62 N C 1.391 176.795 175.510 -0.178 0.000 1.023 62 N CA 1.494 54.487 53.050 -0.095 0.000 0.852 62 N CB -0.180 38.275 38.487 -0.054 0.000 0.998 62 N HN 0.327 nan 8.380 nan 0.000 0.424 63 A N -0.210 122.484 122.820 -0.210 0.000 2.067 63 A HA 0.260 4.581 4.320 0.000 0.000 0.217 63 A C 2.112 179.540 177.584 -0.261 0.000 1.156 63 A CA 1.229 53.059 52.037 -0.345 0.000 0.683 63 A CB -0.711 18.141 19.000 -0.246 0.000 0.808 63 A HN 0.371 nan 8.150 nan 0.000 0.455 64 A N -0.172 122.549 122.820 -0.165 0.000 2.119 64 A HA 0.286 4.606 4.320 0.000 0.000 0.217 64 A C 2.254 179.786 177.584 -0.086 0.000 1.153 64 A CA 1.371 53.341 52.037 -0.113 0.000 0.692 64 A CB -0.660 18.295 19.000 -0.075 0.000 0.799 64 A HN 0.944 nan 8.150 nan 0.000 0.458 65 A N -0.669 122.091 122.820 -0.101 0.000 2.070 65 A HA 0.188 4.508 4.320 0.000 0.000 0.220 65 A C 0.875 178.451 177.584 -0.013 0.000 1.159 65 A CA 0.639 52.640 52.037 -0.060 0.000 0.656 65 A CB -0.353 18.602 19.000 -0.075 0.000 0.800 65 A HN 0.434 nan 8.150 nan 0.000 0.453 66 L N 0.468 121.665 121.223 -0.044 0.000 2.298 66 L HA 0.348 4.689 4.340 0.000 0.000 0.284 66 L C -0.435 176.463 176.870 0.048 0.000 1.013 66 L CA -0.657 54.220 54.840 0.062 0.000 0.824 66 L CB 1.369 43.372 42.059 -0.093 0.000 1.221 66 L HN 0.156 nan 8.230 nan 0.000 0.418 67 N N 2.759 121.531 118.700 0.122 0.000 2.706 67 N HA 0.271 5.011 4.740 0.000 0.000 0.240 67 N C -1.377 173.951 175.510 -0.305 0.000 1.039 67 N CA -0.360 52.670 53.050 -0.033 0.000 0.888 67 N CB 0.343 38.858 38.487 0.046 0.000 1.128 67 N HN 0.602 nan 8.380 nan 0.000 0.512 68 H N 1.969 120.762 119.070 -0.462 0.000 2.954 68 H HA 0.403 4.959 4.556 0.000 0.000 0.361 68 H C -2.047 173.101 175.328 -0.300 0.000 1.122 68 H CA -1.385 54.290 56.048 -0.621 0.000 1.217 68 H CB 2.047 31.243 29.762 -0.943 0.000 1.776 68 H HN 0.236 nan 8.280 nan 0.000 0.533 69 P HA -0.087 nan 4.420 nan 0.000 0.220 69 P C 0.252 177.465 177.300 -0.144 0.000 1.144 69 P CA 1.672 64.573 63.100 -0.332 0.000 0.800 69 P CB 0.297 31.768 31.700 -0.382 0.000 0.772 70 A N -1.637 121.197 122.820 0.023 0.000 2.500 70 A HA 0.317 4.637 4.320 0.000 0.000 0.267 70 A C 0.480 178.147 177.584 0.139 0.000 1.290 70 A CA -0.117 51.997 52.037 0.129 0.000 0.928 70 A CB -0.371 18.742 19.000 0.189 0.000 1.066 70 A HN 0.092 nan 8.150 nan 0.000 0.516 71 I N 0.398 121.033 120.570 0.108 0.000 2.466 71 I HA 0.229 4.399 4.170 0.000 0.000 0.289 71 I C -0.525 175.609 176.117 0.030 0.000 1.026 71 I CA -1.047 60.320 61.300 0.112 0.000 1.078 71 I CB 2.302 40.355 38.000 0.088 0.000 1.249 71 I HN -0.197 nan 8.210 nan 0.000 0.429 72 V N 5.897 125.837 119.914 0.044 0.000 2.458 72 V HA 0.070 4.191 4.120 0.000 0.000 0.287 72 V C 0.934 176.967 176.094 -0.102 0.000 1.009 72 V CA -0.089 62.195 62.300 -0.027 0.000 1.091 72 V CB 0.525 32.346 31.823 -0.002 0.000 0.960 72 V HN 0.827 nan 8.190 nan 0.000 0.476 73 A N 6.076 128.786 122.820 -0.183 0.000 2.425 73 A HA 0.538 4.858 4.320 0.000 0.000 0.249 73 A C -0.139 177.173 177.584 -0.454 0.000 1.084 73 A CA -0.310 51.563 52.037 -0.274 0.000 0.781 73 A CB 0.484 19.337 19.000 -0.245 0.000 1.019 73 A HN 0.660 nan 8.150 nan 0.000 0.490 74 V N 3.311 123.030 119.914 -0.324 0.000 2.432 74 V HA 0.174 4.294 4.120 0.000 0.000 0.275 74 V C 0.158 176.136 176.094 -0.193 0.000 1.043 74 V CA 0.065 62.195 62.300 -0.283 0.000 0.925 74 V CB 0.477 32.207 31.823 -0.155 0.000 0.985 74 V HN 0.924 nan 8.190 nan 0.000 0.466 75 Y N 1.432 121.746 120.300 0.024 0.000 2.441 75 Y HA 0.329 4.879 4.550 0.000 0.000 0.288 75 Y C 0.869 176.802 175.900 0.054 0.000 1.118 75 Y CA -0.173 57.956 58.100 0.048 0.000 1.215 75 Y CB 0.350 38.861 38.460 0.084 0.000 1.118 75 Y HN 0.680 nan 8.280 nan 0.000 0.547 76 D N -1.899 118.612 120.400 0.185 0.000 2.671 76 D HA 0.405 5.045 4.640 0.000 0.000 0.273 76 D C -0.999 175.314 176.300 0.022 0.000 1.264 76 D CA -0.235 53.839 54.000 0.124 0.000 0.788 76 D CB 1.616 42.547 40.800 0.218 0.000 1.324 76 D HN 0.027 nan 8.370 nan 0.000 0.424 77 T N -1.622 112.900 114.554 -0.054 0.000 2.865 77 T HA 0.956 5.306 4.350 0.000 0.000 0.294 77 T C 0.106 174.574 174.700 -0.387 0.000 1.119 77 T CA -0.352 61.617 62.100 -0.220 0.000 1.007 77 T CB 1.812 70.592 68.868 -0.147 0.000 1.225 77 T HN 0.737 nan 8.240 nan 0.000 0.515 78 G N -1.349 107.000 108.800 -0.751 0.000 2.349 78 G HA2 0.612 4.572 3.960 0.000 0.000 0.294 78 G HA3 0.612 4.572 3.960 0.000 0.000 0.294 78 G C -1.753 172.779 174.900 -0.614 0.000 1.380 78 G CA -0.047 44.662 45.100 -0.651 0.000 0.811 78 G HN 1.141 nan 8.290 nan 0.000 0.519 79 E N -1.345 118.772 120.200 -0.137 0.000 2.246 79 E HA 0.851 5.201 4.350 0.000 0.000 0.266 79 E C -0.307 176.424 176.600 0.219 0.000 0.880 79 E CA -0.415 56.023 56.400 0.063 0.000 0.762 79 E CB 1.587 31.338 29.700 0.085 0.000 1.180 79 E HN 2.139 nan 8.360 nan 0.000 0.416 80 A N 1.554 124.543 122.820 0.282 0.000 2.289 80 A HA 0.682 5.002 4.320 0.000 0.000 0.298 80 A C 0.499 178.146 177.584 0.105 0.000 1.208 80 A CA 0.235 52.380 52.037 0.181 0.000 0.845 80 A CB 0.061 19.123 19.000 0.104 0.000 1.125 80 A HN 1.256 nan 8.150 nan 0.000 0.517 81 E N 2.011 122.260 120.200 0.080 0.000 1.941 81 E HA 0.471 4.821 4.350 0.000 0.000 0.275 81 E C 0.409 177.031 176.600 0.038 0.000 1.113 81 E CA -0.093 56.342 56.400 0.058 0.000 0.878 81 E CB -0.260 29.470 29.700 0.049 0.000 1.070 81 E HN 1.076 nan 8.360 nan 0.000 0.399 82 T N -0.599 113.974 114.554 0.033 0.000 2.927 82 T HA 0.502 4.852 4.350 0.000 0.000 0.281 82 T C -1.504 173.205 174.700 0.016 0.000 0.998 82 T CA -1.463 60.648 62.100 0.018 0.000 1.019 82 T CB 1.475 70.350 68.868 0.011 0.000 1.061 82 T HN 0.083 nan 8.240 nan 0.000 0.518 83 P HA -0.005 nan 4.420 nan 0.000 0.217 83 P C 1.347 178.652 177.300 0.009 0.000 1.148 83 P CA 1.252 64.357 63.100 0.008 0.000 0.828 83 P CB -0.233 31.470 31.700 0.005 0.000 0.783 84 A N -1.540 121.287 122.820 0.010 0.000 2.123 84 A HA 0.476 4.796 4.320 0.000 0.000 0.214 84 A C 1.147 178.742 177.584 0.017 0.000 1.152 84 A CA 1.147 53.191 52.037 0.012 0.000 0.728 84 A CB -0.542 18.464 19.000 0.010 0.000 0.814 84 A HN 0.358 nan 8.150 nan 0.000 0.464 85 G N -1.538 107.276 108.800 0.024 0.000 2.361 85 G HA2 0.274 4.235 3.960 0.000 0.000 0.331 85 G HA3 0.274 4.235 3.960 0.000 0.000 0.331 85 G C -3.455 171.478 174.900 0.054 0.000 1.324 85 G CA -0.503 44.616 45.100 0.033 0.000 0.984 85 G HN 0.006 nan 8.290 nan 0.000 0.586 86 P HA 0.365 nan 4.420 nan 0.000 0.264 86 P C -0.731 176.664 177.300 0.158 0.000 1.193 86 P CA 0.165 63.337 63.100 0.121 0.000 0.763 86 P CB 1.223 33.010 31.700 0.144 0.000 0.810 87 L N 6.724 128.012 121.223 0.108 0.000 2.372 87 L HA 0.492 4.832 4.340 0.000 0.000 0.273 87 L C -2.385 174.483 176.870 -0.003 0.000 0.989 87 L CA -2.341 52.515 54.840 0.027 0.000 0.841 87 L CB 2.075 44.136 42.059 0.003 0.000 1.225 87 L HN 0.213 nan 8.230 nan 0.000 0.414 88 P HA 0.321 nan 4.420 nan 0.000 0.278 88 P C -1.762 175.439 177.300 -0.164 0.000 1.238 88 P CA -0.071 62.872 63.100 -0.262 0.000 0.794 88 P CB 1.065 32.433 31.700 -0.553 0.000 0.955 89 Y N 0.047 120.366 120.300 0.031 0.000 2.644 89 Y HA 0.798 5.348 4.550 0.000 0.000 0.338 89 Y C -1.292 174.727 175.900 0.198 0.000 1.119 89 Y CA -1.562 56.636 58.100 0.163 0.000 1.060 89 Y CB 1.114 39.577 38.460 0.005 0.000 1.294 89 Y HN 0.112 nan 8.280 nan 0.000 0.472 90 I N 2.220 122.993 120.570 0.339 0.000 2.499 90 I HA 0.481 4.651 4.170 0.000 0.000 0.288 90 I C -1.244 174.946 176.117 0.122 0.000 1.048 90 I CA -1.104 60.261 61.300 0.109 0.000 1.062 90 I CB 2.213 40.193 38.000 -0.032 0.000 1.238 90 I HN 0.475 nan 8.210 nan 0.000 0.426 91 V N 7.162 127.120 119.914 0.072 0.000 2.427 91 V HA 0.611 4.731 4.120 0.000 0.000 0.286 91 V C 0.157 176.264 176.094 0.022 0.000 1.034 91 V CA -0.363 61.954 62.300 0.028 0.000 0.893 91 V CB 1.359 33.168 31.823 -0.022 0.000 0.982 91 V HN 0.797 nan 8.190 nan 0.000 0.452 92 M N 1.482 121.082 119.600 0.000 0.000 2.755 92 M HA 0.626 5.106 4.480 0.000 0.000 0.273 92 M C -0.448 175.784 176.300 -0.115 0.000 1.278 92 M CA -0.841 54.328 55.300 -0.217 0.000 0.819 92 M CB 1.995 34.491 32.600 -0.172 0.000 1.694 92 M HN 0.509 nan 8.290 nan 0.000 0.460 93 E N 1.823 121.797 120.200 -0.377 0.000 2.729 93 E HA -0.100 4.250 4.350 0.000 0.000 0.246 93 E C -1.594 175.083 176.600 0.128 0.000 0.984 93 E CA 0.133 56.529 56.400 -0.007 0.000 0.951 93 E CB 0.342 29.977 29.700 -0.108 0.000 0.914 93 E HN 0.532 nan 8.360 nan 0.000 0.509 94 Y N 4.955 125.308 120.300 0.089 0.000 2.465 94 Y HA 0.204 4.755 4.550 0.000 0.000 0.331 94 Y C -0.935 174.986 175.900 0.036 0.000 1.102 94 Y CA -0.625 57.508 58.100 0.056 0.000 1.358 94 Y CB 0.633 39.137 38.460 0.072 0.000 1.213 94 Y HN 0.195 nan 8.280 nan 0.000 0.525 95 V N 7.239 127.022 119.914 -0.218 0.000 2.328 95 V HA 0.135 4.255 4.120 0.000 0.000 0.278 95 V C -0.443 175.268 176.094 -0.639 0.000 1.021 95 V CA -0.900 61.173 62.300 -0.379 0.000 0.838 95 V CB 1.127 32.867 31.823 -0.138 0.000 0.999 95 V HN 0.716 nan 8.190 nan 0.000 0.447 96 D N 4.204 124.096 120.400 -0.847 0.000 2.393 96 D HA 0.600 5.240 4.640 0.000 0.000 0.232 96 D C 0.321 176.500 176.300 -0.202 0.000 1.192 96 D CA 0.715 54.420 54.000 -0.492 0.000 0.882 96 D CB 0.832 41.409 40.800 -0.372 0.000 1.038 96 D HN 0.764 nan 8.370 nan 0.000 0.499 97 G N 0.995 109.737 108.800 -0.097 0.000 2.428 97 G HA2 0.448 4.408 3.960 0.000 0.000 0.305 97 G HA3 0.448 4.408 3.960 0.000 0.000 0.305 97 G C -1.753 173.135 174.900 -0.021 0.000 1.260 97 G CA -0.158 44.907 45.100 -0.059 0.000 0.853 97 G HN 0.523 nan 8.290 nan 0.000 0.480 98 V N 0.080 119.984 119.914 -0.018 0.000 3.007 98 V HA 0.812 4.932 4.120 0.000 0.000 0.311 98 V C 0.522 176.609 176.094 -0.011 0.000 1.120 98 V CA 0.349 62.647 62.300 -0.004 0.000 0.980 98 V CB 1.988 33.815 31.823 0.006 0.000 1.033 98 V HN 1.647 nan 8.190 nan 0.000 0.429 99 T N 3.149 117.698 114.554 -0.007 0.000 2.828 99 T HA 0.328 4.678 4.350 0.000 0.000 0.290 99 T C 1.279 175.970 174.700 -0.016 0.000 1.019 99 T CA -0.251 61.839 62.100 -0.018 0.000 1.031 99 T CB 0.820 69.677 68.868 -0.018 0.000 1.001 99 T HN 0.592 nan 8.240 nan 0.000 0.531 100 L N 0.235 121.438 121.223 -0.034 0.000 2.131 100 L HA -0.043 4.298 4.340 0.000 0.000 0.210 100 L C 3.127 179.991 176.870 -0.010 0.000 1.092 100 L CA 1.449 56.271 54.840 -0.029 0.000 0.759 100 L CB -0.681 41.346 42.059 -0.054 0.000 0.903 100 L HN 0.805 nan 8.230 nan 0.000 0.435 101 R N 0.647 121.135 120.500 -0.019 0.000 2.094 101 R HA -0.214 4.126 4.340 0.000 0.000 0.239 101 R C 1.874 178.205 176.300 0.051 0.000 1.137 101 R CA 2.272 58.378 56.100 0.010 0.000 0.943 101 R CB -0.187 30.109 30.300 -0.006 0.000 0.850 101 R HN 0.284 nan 8.270 nan 0.000 0.433 102 D N 0.274 120.699 120.400 0.042 0.000 2.117 102 D HA -0.126 4.514 4.640 0.000 0.000 0.198 102 D C 2.005 178.361 176.300 0.093 0.000 0.982 102 D CA 1.357 55.404 54.000 0.078 0.000 0.828 102 D CB -0.179 40.652 40.800 0.051 0.000 0.967 102 D HN 0.350 nan 8.370 nan 0.000 0.464 103 I N 0.548 121.148 120.570 0.049 0.000 2.151 103 I HA -0.261 3.910 4.170 0.000 0.000 0.243 103 I C 2.427 178.568 176.117 0.041 0.000 1.080 103 I CA 0.777 62.098 61.300 0.034 0.000 1.339 103 I CB -0.212 37.794 38.000 0.009 0.000 1.039 103 I HN -0.102 nan 8.210 nan 0.000 0.409 104 V N 0.161 120.106 119.914 0.052 0.000 2.427 104 V HA -0.317 3.803 4.120 0.000 0.000 0.248 104 V C 2.468 178.607 176.094 0.075 0.000 1.051 104 V CA 2.273 64.603 62.300 0.050 0.000 1.048 104 V CB -0.908 30.950 31.823 0.057 0.000 0.666 104 V HN 0.482 nan 8.190 nan 0.000 0.456 105 H N 1.273 120.356 119.070 0.022 0.000 2.321 105 H HA -0.151 4.406 4.556 0.000 0.000 0.300 105 H C 2.419 177.761 175.328 0.022 0.000 1.087 105 H CA 2.481 58.545 56.048 0.027 0.000 1.319 105 H CB -0.183 29.597 29.762 0.031 0.000 1.379 105 H HN 0.559 nan 8.280 nan 0.000 0.501 106 T N -2.723 111.828 114.554 -0.004 0.000 3.009 106 T HA 0.068 4.418 4.350 0.000 0.000 0.258 106 T C 1.576 176.247 174.700 -0.049 0.000 1.063 106 T CA 1.011 63.079 62.100 -0.054 0.000 1.139 106 T CB 0.173 69.068 68.868 0.046 0.000 0.890 106 T HN 0.454 nan 8.240 nan 0.000 0.471 107 E N 0.369 120.556 120.200 -0.021 0.000 2.485 107 E HA 0.457 4.807 4.350 0.000 0.000 0.213 107 E C 1.033 177.622 176.600 -0.018 0.000 0.923 107 E CA 0.016 56.406 56.400 -0.017 0.000 1.054 107 E CB 1.008 30.704 29.700 -0.006 0.000 1.077 107 E HN 0.642 nan 8.360 nan 0.000 0.509 108 G N 2.176 110.965 108.800 -0.018 0.000 2.698 108 G HA2 -0.190 3.770 3.960 0.000 0.000 0.225 108 G HA3 -0.190 3.770 3.960 0.000 0.000 0.225 108 G C -2.738 172.143 174.900 -0.032 0.000 1.345 108 G CA -1.041 44.050 45.100 -0.015 0.000 0.871 108 G HN -0.071 nan 8.290 nan 0.000 0.540 109 P HA 0.324 nan 4.420 nan 0.000 0.266 109 P C 0.581 177.817 177.300 -0.106 0.000 1.195 109 P CA 0.184 63.197 63.100 -0.144 0.000 0.768 109 P CB 0.326 31.805 31.700 -0.369 0.000 0.838 110 M N 1.001 120.546 119.600 -0.092 0.000 2.198 110 M HA 0.141 4.621 4.480 0.000 0.000 0.315 110 M C 1.109 177.368 176.300 -0.068 0.000 1.134 110 M CA -0.024 55.239 55.300 -0.062 0.000 1.171 110 M CB 0.084 32.656 32.600 -0.046 0.000 1.413 110 M HN 0.370 nan 8.290 nan 0.000 0.467 111 T N -1.438 113.092 114.554 -0.040 0.000 2.900 111 T HA 0.125 4.475 4.350 0.000 0.000 0.307 111 T C -2.136 172.541 174.700 -0.038 0.000 1.065 111 T CA -1.373 60.707 62.100 -0.034 0.000 1.105 111 T CB 0.268 69.123 68.868 -0.021 0.000 0.979 111 T HN 0.398 nan 8.240 nan 0.000 0.544 112 P HA -0.052 nan 4.420 nan 0.000 0.216 112 P C 1.443 178.734 177.300 -0.015 0.000 1.150 112 P CA 1.163 64.240 63.100 -0.038 0.000 0.837 112 P CB 0.089 31.764 31.700 -0.041 0.000 0.786 113 K N -0.671 119.717 120.400 -0.020 0.000 2.097 113 K HA -0.131 4.189 4.320 0.000 0.000 0.205 113 K C 2.366 179.024 176.600 0.095 0.000 1.050 113 K CA 1.126 57.424 56.287 0.018 0.000 0.938 113 K CB -0.206 32.248 32.500 -0.078 0.000 0.718 113 K HN -0.031 nan 8.250 nan 0.000 0.442 114 R N 0.754 121.277 120.500 0.039 0.000 2.075 114 R HA -0.080 4.260 4.340 0.000 0.000 0.232 114 R C 2.179 178.487 176.300 0.013 0.000 1.126 114 R CA 1.322 57.440 56.100 0.029 0.000 0.963 114 R CB -0.234 30.070 30.300 0.006 0.000 0.858 114 R HN 0.157 nan 8.270 nan 0.000 0.435 115 A N 1.103 123.921 122.820 -0.003 0.000 1.892 115 A HA -0.195 4.125 4.320 0.000 0.000 0.218 115 A C 2.165 179.746 177.584 -0.005 0.000 1.188 115 A CA 1.784 53.811 52.037 -0.017 0.000 0.631 115 A CB -0.640 18.339 19.000 -0.035 0.000 0.822 115 A HN 0.403 nan 8.150 nan 0.000 0.447 116 I N -0.669 119.915 120.570 0.024 0.000 2.226 116 I HA -0.260 3.910 4.170 0.000 0.000 0.245 116 I C 2.517 178.635 176.117 0.002 0.000 1.100 116 I CA 1.710 63.031 61.300 0.035 0.000 1.374 116 I CB -0.437 37.633 38.000 0.116 0.000 1.057 116 I HN 0.426 nan 8.210 nan 0.000 0.413 117 E N 0.255 120.462 120.200 0.011 0.000 2.051 117 E HA -0.175 4.175 4.350 0.000 0.000 0.192 117 E C 2.313 178.883 176.600 -0.049 0.000 0.991 117 E CA 1.336 57.702 56.400 -0.057 0.000 0.799 117 E CB -0.150 29.531 29.700 -0.031 0.000 0.748 117 E HN 0.233 nan 8.360 nan 0.000 0.449 118 V N 1.564 121.459 119.914 -0.031 0.000 2.287 118 V HA -0.258 3.862 4.120 0.000 0.000 0.248 118 V C 2.173 178.241 176.094 -0.044 0.000 1.053 118 V CA 1.371 63.650 62.300 -0.036 0.000 1.027 118 V CB -0.346 31.458 31.823 -0.032 0.000 0.646 118 V HN 0.307 nan 8.190 nan 0.000 0.447 119 I N 0.283 120.827 120.570 -0.044 0.000 2.439 119 I HA -0.114 4.056 4.170 0.000 0.000 0.251 119 I C 2.678 178.760 176.117 -0.059 0.000 1.139 119 I CA 1.615 62.885 61.300 -0.051 0.000 1.438 119 I CB -1.645 36.329 38.000 -0.044 0.000 1.085 119 I HN 0.298 nan 8.210 nan 0.000 0.427 120 A N 0.832 123.615 122.820 -0.062 0.000 1.908 120 A HA -0.228 4.093 4.320 0.000 0.000 0.218 120 A C 1.999 179.548 177.584 -0.057 0.000 1.181 120 A CA 1.997 53.992 52.037 -0.071 0.000 0.627 120 A CB -0.580 18.367 19.000 -0.088 0.000 0.818 120 A HN 0.321 nan 8.150 nan 0.000 0.445 121 D N -0.083 120.288 120.400 -0.049 0.000 2.144 121 D HA -0.026 4.614 4.640 0.000 0.000 0.199 121 D C 2.226 178.512 176.300 -0.023 0.000 0.984 121 D CA 1.445 55.429 54.000 -0.027 0.000 0.834 121 D CB -0.405 40.379 40.800 -0.026 0.000 0.955 121 D HN 0.419 nan 8.370 nan 0.000 0.465 122 A N 0.202 122.996 122.820 -0.044 0.000 1.933 122 A HA -0.185 4.135 4.320 0.000 0.000 0.218 122 A C 2.493 180.033 177.584 -0.073 0.000 1.175 122 A CA 1.187 53.188 52.037 -0.060 0.000 0.628 122 A CB -0.894 18.058 19.000 -0.079 0.000 0.814 122 A HN 0.346 nan 8.150 nan 0.000 0.444 123 C N -0.846 118.413 119.300 -0.068 0.000 2.425 123 C HA -0.128 4.332 4.460 0.000 0.000 0.277 123 C C 2.870 177.817 174.990 -0.072 0.000 1.280 123 C CA 1.185 60.160 59.018 -0.072 0.000 1.744 123 C CB -1.374 26.323 27.740 -0.072 0.000 1.989 123 C HN 0.671 nan 8.230 nan 0.000 0.491 124 Q N 0.627 120.399 119.800 -0.046 0.000 2.079 124 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 124 Q C 2.570 178.477 176.000 -0.155 0.000 0.974 124 Q CA 1.638 57.423 55.803 -0.030 0.000 0.840 124 Q CB -0.336 28.440 28.738 0.065 0.000 0.898 124 Q HN 0.739 nan 8.270 nan 0.000 0.430 125 A N 1.192 123.924 122.820 -0.147 0.000 1.865 125 A HA -0.198 4.122 4.320 0.000 0.000 0.217 125 A C 2.095 179.598 177.584 -0.134 0.000 1.191 125 A CA 1.294 53.204 52.037 -0.212 0.000 0.623 125 A CB -0.835 18.153 19.000 -0.019 0.000 0.826 125 A HN 0.288 nan 8.150 nan 0.000 0.444 126 L N -0.935 120.194 121.223 -0.157 0.000 2.017 126 L HA -0.211 4.129 4.340 0.000 0.000 0.208 126 L C 2.528 179.055 176.870 -0.571 0.000 1.073 126 L CA 1.777 56.411 54.840 -0.343 0.000 0.745 126 L CB -0.637 41.215 42.059 -0.346 0.000 0.894 126 L HN 0.516 nan 8.230 nan 0.000 0.432 127 N N -0.109 118.411 118.700 -0.300 0.000 2.149 127 N HA -0.256 4.484 4.740 0.000 0.000 0.188 127 N C 1.724 177.186 175.510 -0.079 0.000 1.019 127 N CA 1.164 54.125 53.050 -0.149 0.000 0.857 127 N CB -0.163 38.306 38.487 -0.030 0.000 0.997 127 N HN 0.209 nan 8.380 nan 0.000 0.426 128 F N 0.461 120.270 119.950 -0.236 0.000 2.102 128 F HA -0.159 4.368 4.527 0.000 0.000 0.298 128 F C 2.719 178.453 175.800 -0.109 0.000 1.105 128 F CA 1.679 59.561 58.000 -0.198 0.000 1.239 128 F CB -0.863 37.883 39.000 -0.423 0.000 0.991 128 F HN 0.058 nan 8.300 nan 0.000 0.474 129 S N -0.632 115.119 115.700 0.085 0.000 2.359 129 S HA -0.288 4.182 4.470 0.000 0.000 0.224 129 S C 1.978 176.623 174.600 0.076 0.000 1.035 129 S CA 1.987 60.245 58.200 0.097 0.000 1.018 129 S CB -0.922 62.460 63.200 0.304 0.000 0.876 129 S HN 0.687 nan 8.310 nan 0.000 0.448 130 H N 0.126 119.218 119.070 0.037 0.000 2.387 130 H HA 0.001 4.557 4.556 0.000 0.000 0.299 130 H C 2.522 177.819 175.328 -0.051 0.000 1.090 130 H CA 1.288 57.342 56.048 0.009 0.000 1.332 130 H CB -0.028 29.749 29.762 0.025 0.000 1.386 130 H HN 0.382 nan 8.280 nan 0.000 0.516 131 Q N 0.575 120.380 119.800 0.009 0.000 2.226 131 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 131 Q C 1.010 176.927 176.000 -0.137 0.000 0.975 131 Q CA 0.748 56.503 55.803 -0.080 0.000 0.866 131 Q CB -0.058 28.587 28.738 -0.156 0.000 0.915 131 Q HN 0.576 nan 8.270 nan 0.000 0.440 132 N N -0.303 118.282 118.700 -0.191 0.000 2.313 132 N HA 0.065 4.805 4.740 0.000 0.000 0.207 132 N C 0.518 175.987 175.510 -0.067 0.000 1.141 132 N CA 0.705 53.655 53.050 -0.166 0.000 0.830 132 N CB 0.886 39.220 38.487 -0.255 0.000 1.008 132 N HN 0.321 nan 8.380 nan 0.000 0.481 133 G N 1.138 109.927 108.800 -0.019 0.000 2.153 133 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 133 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 133 G C -0.087 174.836 174.900 0.039 0.000 0.994 133 G CA -0.053 45.051 45.100 0.007 0.000 0.698 133 G HN 0.304 nan 8.290 nan 0.000 0.521 134 I N 1.522 122.145 120.570 0.088 0.000 2.355 134 I HA 0.428 4.598 4.170 0.000 0.000 0.288 134 I C 0.196 176.481 176.117 0.281 0.000 0.999 134 I CA -1.059 60.323 61.300 0.136 0.000 1.163 134 I CB 1.364 39.418 38.000 0.089 0.000 1.316 134 I HN -0.069 nan 8.210 nan 0.000 0.454 135 I N 5.755 126.456 120.570 0.218 0.000 2.365 135 I HA 0.128 4.298 4.170 0.000 0.000 0.291 135 I C 1.446 177.726 176.117 0.271 0.000 1.004 135 I CA -0.218 61.226 61.300 0.239 0.000 1.311 135 I CB 0.897 38.950 38.000 0.089 0.000 1.401 135 I HN 0.710 nan 8.210 nan 0.000 0.491 136 H N 7.563 126.732 119.070 0.165 0.000 2.276 136 H HA -0.042 4.514 4.556 0.000 0.000 0.301 136 H C 0.838 176.142 175.328 -0.041 0.000 1.073 136 H CA 2.186 58.194 56.048 -0.066 0.000 1.311 136 H CB 0.531 30.039 29.762 -0.423 0.000 1.379 136 H HN 0.630 nan 8.280 nan 0.000 0.494 137 R N -1.134 119.497 120.500 0.218 0.000 3.590 137 R HA -0.167 4.173 4.340 0.000 0.000 0.463 137 R C -0.279 176.113 176.300 0.154 0.000 0.657 137 R CA 1.314 57.495 56.100 0.136 0.000 1.512 137 R CB -1.462 28.881 30.300 0.073 0.000 2.154 137 R HN 0.353 nan 8.270 nan 0.000 0.409 138 D N 0.622 121.208 120.400 0.310 0.000 2.908 138 D HA 0.184 4.824 4.640 0.000 0.000 0.361 138 D C -0.807 175.502 176.300 0.015 0.000 1.416 138 D CA -0.105 54.001 54.000 0.176 0.000 0.796 138 D CB 0.770 41.664 40.800 0.156 0.000 1.185 138 D HN -0.012 nan 8.370 nan 0.000 0.451 139 V N 2.650 122.456 119.914 -0.180 0.000 2.450 139 V HA 0.216 4.336 4.120 0.000 0.000 0.281 139 V C 0.434 176.393 176.094 -0.225 0.000 1.019 139 V CA 0.547 62.618 62.300 -0.382 0.000 1.062 139 V CB 0.123 31.757 31.823 -0.314 0.000 0.979 139 V HN 0.307 nan 8.190 nan 0.000 0.477 140 K N 4.105 124.315 120.400 -0.317 0.000 2.579 140 K HA 0.515 4.835 4.320 0.000 0.000 0.284 140 K C -2.888 173.445 176.600 -0.444 0.000 0.990 140 K CA -1.696 54.274 56.287 -0.529 0.000 0.880 140 K CB 1.486 33.681 32.500 -0.509 0.000 1.488 140 K HN 0.039 nan 8.250 nan 0.000 0.425 141 P HA -0.243 nan 4.420 nan 0.000 0.216 141 P C 0.958 178.156 177.300 -0.169 0.000 1.150 141 P CA 2.162 65.096 63.100 -0.278 0.000 0.843 141 P CB 0.034 31.598 31.700 -0.227 0.000 0.787 142 A N -1.134 121.589 122.820 -0.160 0.000 2.119 142 A HA -0.084 4.237 4.320 0.000 0.000 0.217 142 A C 1.735 179.282 177.584 -0.061 0.000 1.153 142 A CA 1.214 53.204 52.037 -0.078 0.000 0.692 142 A CB -0.853 18.122 19.000 -0.043 0.000 0.799 142 A HN 0.123 nan 8.150 nan 0.000 0.458 143 N N -0.386 118.259 118.700 -0.092 0.000 2.270 143 N HA 0.256 4.996 4.740 0.000 0.000 0.198 143 N C -0.499 174.965 175.510 -0.077 0.000 1.117 143 N CA 0.293 53.308 53.050 -0.057 0.000 0.845 143 N CB 0.390 38.852 38.487 -0.041 0.000 0.980 143 N HN 0.437 nan 8.380 nan 0.000 0.486 144 I N 0.856 121.369 120.570 -0.094 0.000 2.418 144 I HA 0.343 4.513 4.170 0.000 0.000 0.287 144 I C -0.330 175.754 176.117 -0.055 0.000 1.008 144 I CA -0.371 60.880 61.300 -0.081 0.000 1.104 144 I CB 1.599 39.533 38.000 -0.110 0.000 1.264 144 I HN -0.305 nan 8.210 nan 0.000 0.438 145 M N 6.129 125.705 119.600 -0.039 0.000 2.664 145 M HA 0.606 5.086 4.480 0.000 0.000 0.314 145 M C -0.816 175.461 176.300 -0.038 0.000 1.200 145 M CA -0.665 54.614 55.300 -0.035 0.000 0.916 145 M CB 2.903 35.483 32.600 -0.032 0.000 1.717 145 M HN 0.373 nan 8.290 nan 0.000 0.470 146 I N 1.208 121.756 120.570 -0.037 0.000 2.406 146 I HA 0.283 4.453 4.170 0.000 0.000 0.290 146 I C 0.266 176.355 176.117 -0.048 0.000 0.999 146 I CA -0.542 60.734 61.300 -0.039 0.000 1.124 146 I CB 2.032 40.013 38.000 -0.032 0.000 1.289 146 I HN 0.775 nan 8.210 nan 0.000 0.441 147 S N 4.747 120.412 115.700 -0.059 0.000 2.634 147 S HA 0.355 4.825 4.470 0.000 0.000 0.261 147 S C 1.235 175.797 174.600 -0.062 0.000 1.271 147 S CA 0.023 58.175 58.200 -0.080 0.000 0.985 147 S CB 1.605 64.748 63.200 -0.095 0.000 0.968 147 S HN 0.720 nan 8.310 nan 0.000 0.568 148 A N 0.622 123.400 122.820 -0.071 0.000 2.121 148 A HA 0.067 4.387 4.320 0.000 0.000 0.218 148 A C 1.993 179.554 177.584 -0.038 0.000 1.154 148 A CA 1.460 53.469 52.037 -0.046 0.000 0.679 148 A CB -1.365 17.610 19.000 -0.042 0.000 0.795 148 A HN 1.194 nan 8.150 nan 0.000 0.458 149 T N -4.046 110.481 114.554 -0.046 0.000 3.223 149 T HA 0.196 4.546 4.350 0.000 0.000 0.259 149 T C 0.486 175.165 174.700 -0.035 0.000 1.015 149 T CA 0.304 62.382 62.100 -0.036 0.000 0.908 149 T CB -0.741 68.104 68.868 -0.038 0.000 1.054 149 T HN 0.571 nan 8.240 nan 0.000 0.567 150 N N 0.062 118.740 118.700 -0.036 0.000 2.800 150 N HA -0.178 4.562 4.740 0.000 0.000 0.250 150 N C 0.051 175.540 175.510 -0.036 0.000 1.078 150 N CA 0.328 53.358 53.050 -0.032 0.000 0.804 150 N CB -1.267 37.205 38.487 -0.025 0.000 1.135 150 N HN 0.785 nan 8.380 nan 0.000 0.565 151 A N 0.484 123.278 122.820 -0.044 0.000 2.327 151 A HA 0.545 4.865 4.320 0.000 0.000 0.283 151 A C 0.612 178.171 177.584 -0.042 0.000 1.127 151 A CA -0.269 51.741 52.037 -0.045 0.000 0.810 151 A CB 1.157 20.126 19.000 -0.052 0.000 1.066 151 A HN 0.107 nan 8.150 nan 0.000 0.492 152 V N 3.573 123.466 119.914 -0.035 0.000 2.614 152 V HA 0.249 4.369 4.120 0.000 0.000 0.291 152 V C 0.094 176.176 176.094 -0.020 0.000 1.049 152 V CA 0.097 62.379 62.300 -0.030 0.000 1.038 152 V CB 0.843 32.649 31.823 -0.027 0.000 0.980 152 V HN 0.794 nan 8.190 nan 0.000 0.481 153 K N 4.081 124.470 120.400 -0.019 0.000 2.578 153 K HA 0.479 4.799 4.320 0.000 0.000 0.250 153 K C -1.279 175.328 176.600 0.011 0.000 0.955 153 K CA -0.543 55.744 56.287 -0.000 0.000 0.825 153 K CB 2.200 34.691 32.500 -0.016 0.000 1.151 153 K HN 0.386 nan 8.250 nan 0.000 0.432 154 V N 4.965 124.908 119.914 0.048 0.000 2.509 154 V HA 0.505 4.626 4.120 0.000 0.000 0.284 154 V C 0.455 176.656 176.094 0.180 0.000 1.047 154 V CA -0.456 61.879 62.300 0.058 0.000 0.952 154 V CB 1.105 32.952 31.823 0.040 0.000 0.988 154 V HN 0.800 nan 8.190 nan 0.000 0.469 155 M N 1.649 121.347 119.600 0.163 0.000 2.779 155 M HA 0.705 5.185 4.480 0.000 0.000 0.277 155 M C -0.457 175.980 176.300 0.230 0.000 1.284 155 M CA -0.672 54.765 55.300 0.228 0.000 0.801 155 M CB 1.680 34.345 32.600 0.108 0.000 1.712 155 M HN 0.479 nan 8.290 nan 0.000 0.453 156 D N 0.840 121.346 120.400 0.177 0.000 2.705 156 D HA -0.160 4.480 4.640 0.000 0.000 0.240 156 D C -1.486 174.742 176.300 -0.121 0.000 1.137 156 D CA 0.585 54.622 54.000 0.062 0.000 0.677 156 D CB -1.311 39.521 40.800 0.052 0.000 1.049 156 D HN 0.540 nan 8.370 nan 0.000 0.427 157 F N 0.032 119.721 119.950 -0.436 0.000 2.608 157 F HA 0.319 4.846 4.527 0.000 0.000 0.380 157 F C 2.102 177.655 175.800 -0.411 0.000 1.083 157 F CA 0.943 58.465 58.000 -0.796 0.000 1.266 157 F CB 0.565 39.300 39.000 -0.442 0.000 1.076 157 F HN 0.148 nan 8.300 nan 0.000 0.574 158 G N 3.540 112.188 108.800 -0.253 0.000 2.553 158 G HA2 0.527 4.487 3.960 0.000 0.000 0.278 158 G HA3 0.527 4.487 3.960 0.000 0.000 0.278 158 G C -0.689 174.203 174.900 -0.012 0.000 1.349 158 G CA -0.720 44.342 45.100 -0.063 0.000 1.037 158 G HN 0.752 nan 8.290 nan 0.000 0.508 159 I N -3.220 117.350 120.570 -0.001 0.000 2.730 159 I HA 0.738 4.908 4.170 0.000 0.000 0.298 159 I C 0.212 176.333 176.117 0.005 0.000 1.089 159 I CA -1.430 59.871 61.300 0.002 0.000 1.041 159 I CB 2.109 40.105 38.000 -0.007 0.000 1.235 159 I HN 0.616 nan 8.210 nan 0.000 0.423 160 A N 3.299 126.122 122.820 0.006 0.000 2.511 160 A HA 0.680 5.001 4.320 0.000 0.000 0.242 160 A C 0.391 177.972 177.584 -0.004 0.000 1.069 160 A CA 0.343 52.381 52.037 0.002 0.000 0.763 160 A CB -0.049 18.952 19.000 0.001 0.000 1.001 160 A HN 1.106 nan 8.150 nan 0.000 0.498 161 R N 1.047 121.542 120.500 -0.008 0.000 2.939 161 R HA 0.863 5.204 4.340 0.000 0.000 0.254 161 R C 0.251 176.543 176.300 -0.014 0.000 1.123 161 R CA -0.204 55.889 56.100 -0.013 0.000 1.020 161 R CB 0.466 30.756 30.300 -0.017 0.000 1.206 161 R HN 2.253 nan 8.270 nan 0.000 0.491 162 A N 0.351 123.162 122.820 -0.015 0.000 2.386 162 A HA 0.683 5.003 4.320 0.000 0.000 0.248 162 A C 0.064 177.638 177.584 -0.016 0.000 1.082 162 A CA -0.198 51.830 52.037 -0.015 0.000 0.789 162 A CB -0.024 18.967 19.000 -0.015 0.000 1.025 162 A HN 0.707 nan 8.150 nan 0.000 0.490 179 T N -0.548 114.084 114.554 0.130 0.000 2.932 179 T HA 0.436 4.786 4.350 0.000 0.000 0.312 179 T C 1.330 176.130 174.700 0.167 0.000 1.071 179 T CA 1.163 63.356 62.100 0.155 0.000 1.128 179 T CB 0.683 69.679 68.868 0.213 0.000 0.984 179 T HN 1.624 nan 8.240 nan 0.000 0.549 180 A N 3.746 126.645 122.820 0.132 0.000 2.430 180 A HA 0.226 4.547 4.320 0.000 0.000 0.243 180 A C 1.922 179.560 177.584 0.090 0.000 1.254 180 A CA -0.065 52.034 52.037 0.102 0.000 0.914 180 A CB -0.135 18.901 19.000 0.060 0.000 0.998 180 A HN 0.938 nan 8.150 nan 0.000 0.515 181 Q N -1.216 118.631 119.800 0.078 0.000 2.364 181 Q HA -0.158 4.182 4.340 0.000 0.000 0.209 181 Q C 0.221 176.079 176.000 -0.236 0.000 0.977 181 Q CA 1.381 57.112 55.803 -0.120 0.000 0.885 181 Q CB -0.130 28.355 28.738 -0.422 0.000 0.941 181 Q HN 0.928 nan 8.270 nan 0.000 0.464 182 Y N -1.247 119.143 120.300 0.151 0.000 2.500 182 Y HA 0.228 4.778 4.550 0.000 0.000 0.246 182 Y C 0.356 176.269 175.900 0.021 0.000 1.146 182 Y CA -0.496 57.682 58.100 0.130 0.000 1.230 182 Y CB 0.621 39.131 38.460 0.082 0.000 1.214 182 Y HN -0.076 nan 8.280 nan 0.000 0.526 183 L N 1.358 122.552 121.223 -0.047 0.000 2.483 183 L HA 0.092 4.432 4.340 0.000 0.000 0.276 183 L C 0.954 177.636 176.870 -0.313 0.000 1.213 183 L CA -0.234 54.525 54.840 -0.135 0.000 0.843 183 L CB 0.513 42.484 42.059 -0.146 0.000 1.107 183 L HN 0.199 nan 8.230 nan 0.000 0.487 184 S N 1.688 117.251 115.700 -0.228 0.000 2.614 184 S HA 0.259 4.729 4.470 0.000 0.000 0.265 184 S C -1.922 172.375 174.600 -0.505 0.000 1.303 184 S CA -1.176 56.705 58.200 -0.531 0.000 1.000 184 S CB 1.168 64.160 63.200 -0.348 0.000 0.935 184 S HN 0.404 nan 8.310 nan 0.000 0.551 185 P HA -0.073 nan 4.420 nan 0.000 0.215 185 P C 1.146 178.318 177.300 -0.213 0.000 1.153 185 P CA 1.259 64.167 63.100 -0.320 0.000 0.853 185 P CB -0.067 31.458 31.700 -0.292 0.000 0.788 186 E N -0.118 119.959 120.200 -0.205 0.000 2.095 186 E HA -0.284 4.067 4.350 0.000 0.000 0.212 186 E C 2.179 178.714 176.600 -0.109 0.000 1.044 186 E CA 1.811 58.133 56.400 -0.131 0.000 0.857 186 E CB -0.910 28.721 29.700 -0.116 0.000 0.764 186 E HN 0.380 nan 8.360 nan 0.000 0.462 187 Q N -0.742 118.983 119.800 -0.124 0.000 2.124 187 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 187 Q C 2.202 178.151 176.000 -0.085 0.000 0.977 187 Q CA 1.275 57.024 55.803 -0.090 0.000 0.850 187 Q CB -0.151 28.536 28.738 -0.086 0.000 0.901 187 Q HN 0.358 nan 8.270 nan 0.000 0.429 188 A N 0.813 123.567 122.820 -0.111 0.000 1.969 188 A HA -0.125 4.195 4.320 0.000 0.000 0.218 188 A C 1.728 179.277 177.584 -0.058 0.000 1.169 188 A CA 1.059 53.048 52.037 -0.080 0.000 0.635 188 A CB -0.126 18.821 19.000 -0.088 0.000 0.810 188 A HN 0.171 nan 8.150 nan 0.000 0.445 189 R N -1.298 119.161 120.500 -0.068 0.000 2.359 189 R HA 0.233 4.573 4.340 0.000 0.000 0.231 189 R C 0.921 177.195 176.300 -0.043 0.000 0.913 189 R CA 0.419 56.488 56.100 -0.051 0.000 1.075 189 R CB 0.043 30.308 30.300 -0.058 0.000 1.087 189 R HN 0.594 nan 8.270 nan 0.000 0.515 190 G N 2.277 111.050 108.800 -0.044 0.000 2.273 190 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 190 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 190 G C -0.432 174.446 174.900 -0.037 0.000 1.047 190 G CA 0.384 45.462 45.100 -0.036 0.000 0.869 190 G HN 0.273 nan 8.290 nan 0.000 0.502 191 D N -0.007 120.365 120.400 -0.046 0.000 2.478 191 D HA 0.686 5.326 4.640 0.000 0.000 0.269 191 D C 1.275 177.551 176.300 -0.040 0.000 1.232 191 D CA 0.486 54.460 54.000 -0.043 0.000 1.059 191 D CB 0.157 40.926 40.800 -0.052 0.000 1.104 191 D HN 0.565 nan 8.370 nan 0.000 0.566 192 S N -0.605 115.073 115.700 -0.036 0.000 2.568 192 S HA 0.398 4.868 4.470 0.000 0.000 0.282 192 S C -0.035 174.542 174.600 -0.039 0.000 1.338 192 S CA -0.129 58.051 58.200 -0.033 0.000 1.045 192 S CB 0.232 63.415 63.200 -0.029 0.000 0.873 192 S HN 0.177 nan 8.310 nan 0.000 0.516 193 V N 3.609 123.503 119.914 -0.034 0.000 2.656 193 V HA 0.662 4.783 4.120 0.000 0.000 0.307 193 V C -0.726 175.345 176.094 -0.037 0.000 1.051 193 V CA -0.446 61.833 62.300 -0.035 0.000 0.893 193 V CB 1.619 33.427 31.823 -0.025 0.000 0.999 193 V HN 1.098 nan 8.190 nan 0.000 0.426 194 D N 3.182 123.552 120.400 -0.050 0.000 2.895 194 D HA 0.574 5.214 4.640 0.000 0.000 0.320 194 D C 1.047 177.261 176.300 -0.143 0.000 1.249 194 D CA 0.025 53.976 54.000 -0.082 0.000 0.997 194 D CB 1.074 41.830 40.800 -0.073 0.000 1.430 194 D HN 0.503 nan 8.370 nan 0.000 0.558 195 A N -0.532 122.120 122.820 -0.280 0.000 2.042 195 A HA -0.231 4.089 4.320 0.000 0.000 0.222 195 A C 1.974 179.442 177.584 -0.193 0.000 1.167 195 A CA 1.710 53.401 52.037 -0.576 0.000 0.649 195 A CB -0.838 17.735 19.000 -0.713 0.000 0.809 195 A HN 0.479 nan 8.150 nan 0.000 0.457 196 R N -1.046 119.412 120.500 -0.069 0.000 2.148 196 R HA -0.022 4.318 4.340 0.000 0.000 0.223 196 R C 2.484 178.832 176.300 0.080 0.000 1.088 196 R CA 1.001 57.122 56.100 0.035 0.000 0.985 196 R CB -0.316 30.003 30.300 0.032 0.000 0.880 196 R HN 0.512 nan 8.270 nan 0.000 0.451 197 S N 0.884 116.605 115.700 0.035 0.000 2.370 197 S HA -0.168 4.302 4.470 0.000 0.000 0.226 197 S C 1.255 175.930 174.600 0.125 0.000 1.033 197 S CA 1.572 59.806 58.200 0.058 0.000 1.011 197 S CB -0.149 63.056 63.200 0.008 0.000 0.852 197 S HN 0.237 nan 8.310 nan 0.000 0.457 198 D N 0.581 121.051 120.400 0.115 0.000 2.117 198 D HA -0.049 4.591 4.640 0.000 0.000 0.198 198 D C 2.088 178.480 176.300 0.152 0.000 0.982 198 D CA 0.903 54.993 54.000 0.149 0.000 0.828 198 D CB -0.624 40.345 40.800 0.281 0.000 0.967 198 D HN 0.257 nan 8.370 nan 0.000 0.464 199 V N 0.592 120.613 119.914 0.179 0.000 2.252 199 V HA -0.300 3.820 4.120 0.000 0.000 0.249 199 V C 2.220 178.426 176.094 0.188 0.000 1.056 199 V CA 1.695 64.103 62.300 0.179 0.000 1.022 199 V CB -0.687 31.262 31.823 0.209 0.000 0.641 199 V HN 0.240 nan 8.190 nan 0.000 0.445 200 Y N 1.028 121.386 120.300 0.097 0.000 2.181 200 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 200 Y C 2.718 178.681 175.900 0.105 0.000 1.146 200 Y CA 2.038 60.199 58.100 0.101 0.000 1.164 200 Y CB -0.095 38.413 38.460 0.080 0.000 0.982 200 Y HN 0.237 nan 8.280 nan 0.000 0.515 201 S N 0.169 116.058 115.700 0.315 0.000 2.406 201 S HA -0.137 4.333 4.470 0.000 0.000 0.228 201 S C 1.764 176.423 174.600 0.099 0.000 1.020 201 S CA 1.092 59.430 58.200 0.231 0.000 0.965 201 S CB -0.479 62.828 63.200 0.179 0.000 0.798 201 S HN 0.405 nan 8.310 nan 0.000 0.488 202 L N 2.330 123.584 121.223 0.051 0.000 2.093 202 L HA 0.081 4.421 4.340 0.000 0.000 0.208 202 L C 2.288 179.166 176.870 0.013 0.000 1.085 202 L CA 1.683 56.525 54.840 0.004 0.000 0.755 202 L CB -1.355 40.700 42.059 -0.007 0.000 0.904 202 L HN 0.311 nan 8.230 nan 0.000 0.435 203 G N -1.210 107.591 108.800 0.002 0.000 2.469 203 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 203 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 203 G C 1.617 176.514 174.900 -0.006 0.000 1.150 203 G CA 1.151 46.237 45.100 -0.023 0.000 0.763 203 G HN 0.532 nan 8.290 nan 0.000 0.561 204 C N -0.219 119.074 119.300 -0.012 0.000 2.429 204 C HA 0.016 4.476 4.460 0.000 0.000 0.277 204 C C 3.079 178.197 174.990 0.214 0.000 1.262 204 C CA 0.696 59.768 59.018 0.090 0.000 1.733 204 C CB -0.915 26.967 27.740 0.235 0.000 2.010 204 C HN 0.303 nan 8.230 nan 0.000 0.483 205 V N 0.941 120.950 119.914 0.157 0.000 2.295 205 V HA -0.196 3.924 4.120 0.000 0.000 0.246 205 V C 2.396 178.530 176.094 0.067 0.000 1.049 205 V CA 1.960 64.306 62.300 0.078 0.000 1.024 205 V CB -0.882 30.914 31.823 -0.045 0.000 0.648 205 V HN 0.494 nan 8.190 nan 0.000 0.447 206 L N -0.282 120.969 121.223 0.046 0.000 2.013 206 L HA -0.248 4.092 4.340 0.000 0.000 0.212 206 L C 2.294 179.192 176.870 0.048 0.000 1.073 206 L CA 2.243 57.100 54.840 0.028 0.000 0.753 206 L CB -1.046 41.023 42.059 0.016 0.000 0.890 206 L HN 0.445 nan 8.230 nan 0.000 0.432 207 Y N 0.306 120.582 120.300 -0.040 0.000 2.151 207 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 207 Y C 2.728 178.601 175.900 -0.045 0.000 1.166 207 Y CA 2.303 60.367 58.100 -0.059 0.000 1.163 207 Y CB -0.040 38.359 38.460 -0.102 0.000 0.974 207 Y HN 0.482 nan 8.280 nan 0.000 0.511 208 E N -0.434 119.907 120.200 0.235 0.000 2.072 208 E HA -0.178 4.173 4.350 0.000 0.000 0.191 208 E C 2.090 178.712 176.600 0.037 0.000 0.985 208 E CA 1.677 58.175 56.400 0.163 0.000 0.801 208 E CB -0.154 29.674 29.700 0.213 0.000 0.750 208 E HN 0.448 nan 8.360 nan 0.000 0.452 209 V N -0.871 119.048 119.914 0.008 0.000 2.759 209 V HA -0.123 3.997 4.120 0.000 0.000 0.256 209 V C 2.024 178.054 176.094 -0.107 0.000 1.080 209 V CA 1.123 63.399 62.300 -0.040 0.000 1.101 209 V CB -0.456 31.347 31.823 -0.033 0.000 0.698 209 V HN 0.212 nan 8.190 nan 0.000 0.477 210 L N 1.044 122.182 121.223 -0.142 0.000 2.249 210 L HA 0.049 4.390 4.340 0.000 0.000 0.207 210 L C 2.628 179.282 176.870 -0.360 0.000 1.090 210 L CA 1.629 56.337 54.840 -0.219 0.000 0.802 210 L CB -0.268 41.665 42.059 -0.209 0.000 0.947 210 L HN 0.609 nan 8.230 nan 0.000 0.453 211 T N -5.349 109.024 114.554 -0.302 0.000 2.975 211 T HA 0.277 4.627 4.350 0.000 0.000 0.257 211 T C 1.412 176.033 174.700 -0.132 0.000 1.003 211 T CA 0.582 62.519 62.100 -0.273 0.000 0.932 211 T CB 1.086 69.823 68.868 -0.219 0.000 1.087 211 T HN 0.351 nan 8.240 nan 0.000 0.512 212 G N 0.806 109.555 108.800 -0.085 0.000 2.225 212 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 212 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 212 G C -0.181 174.763 174.900 0.074 0.000 0.988 212 G CA 0.231 45.334 45.100 0.005 0.000 0.625 212 G HN 0.689 nan 8.290 nan 0.000 0.527 213 E N 0.789 121.054 120.200 0.107 0.000 2.317 213 E HA 0.475 4.825 4.350 0.000 0.000 0.270 213 E C -2.614 174.088 176.600 0.170 0.000 0.885 213 E CA -2.172 54.306 56.400 0.130 0.000 0.760 213 E CB 2.977 32.747 29.700 0.115 0.000 1.227 213 E HN 0.111 nan 8.360 nan 0.000 0.434 214 P HA 0.042 nan 4.420 nan 0.000 0.273 214 P C -2.161 174.966 177.300 -0.289 0.000 1.250 214 P CA -1.057 62.017 63.100 -0.045 0.000 0.793 214 P CB 0.221 31.806 31.700 -0.193 0.000 1.011 215 P HA -0.028 nan 4.420 nan 0.000 0.218 215 P C -0.143 176.481 177.300 -1.126 0.000 1.149 215 P CA 1.535 63.766 63.100 -1.448 0.000 0.817 215 P CB 0.025 30.634 31.700 -1.817 0.000 0.785 216 F N -1.038 118.687 119.950 -0.375 0.000 2.518 216 F HA 0.491 5.018 4.527 0.000 0.000 0.323 216 F C 0.686 176.377 175.800 -0.183 0.000 1.129 216 F CA -0.768 57.061 58.000 -0.285 0.000 0.920 216 F CB 1.678 40.430 39.000 -0.414 0.000 1.160 216 F HN -0.352 nan 8.300 nan 0.000 0.440 217 T N 1.293 115.891 114.554 0.073 0.000 2.942 217 T HA 0.928 5.278 4.350 0.000 0.000 0.289 217 T C -0.295 174.438 174.700 0.055 0.000 1.044 217 T CA -0.310 61.817 62.100 0.044 0.000 1.023 217 T CB 1.658 70.545 68.868 0.031 0.000 1.123 217 T HN 0.993 nan 8.240 nan 0.000 0.512 218 G N 1.246 110.071 108.800 0.042 0.000 2.441 218 G HA2 0.393 4.353 3.960 0.000 0.000 0.294 218 G HA3 0.393 4.353 3.960 0.000 0.000 0.294 218 G C -0.605 174.313 174.900 0.030 0.000 1.393 218 G CA 0.009 45.131 45.100 0.037 0.000 0.796 218 G HN 0.638 nan 8.290 nan 0.000 0.494 219 D N -1.313 119.101 120.400 0.022 0.000 2.349 219 D HA 0.214 4.854 4.640 0.000 0.000 0.215 219 D C 1.055 177.366 176.300 0.018 0.000 1.016 219 D CA 0.821 54.832 54.000 0.019 0.000 0.870 219 D CB 0.289 41.096 40.800 0.011 0.000 0.917 219 D HN 0.803 nan 8.370 nan 0.000 0.524 220 S N -1.981 113.731 115.700 0.021 0.000 2.570 220 S HA 0.500 4.971 4.470 0.000 0.000 0.270 220 S C -2.516 172.103 174.600 0.032 0.000 1.149 220 S CA -1.123 57.090 58.200 0.023 0.000 0.837 220 S CB 1.958 65.165 63.200 0.012 0.000 1.124 220 S HN -0.297 nan 8.310 nan 0.000 0.465 221 P HA -0.058 nan 4.420 nan 0.000 0.216 221 P C 1.577 178.906 177.300 0.049 0.000 1.150 221 P CA 0.797 63.926 63.100 0.048 0.000 0.837 221 P CB -0.075 31.654 31.700 0.047 0.000 0.786 222 V N 0.021 119.956 119.914 0.035 0.000 2.287 222 V HA -0.270 3.850 4.120 0.000 0.000 0.248 222 V C 2.685 178.809 176.094 0.050 0.000 1.053 222 V CA 2.470 64.790 62.300 0.034 0.000 1.027 222 V CB -1.539 30.289 31.823 0.010 0.000 0.646 222 V HN 0.262 nan 8.190 nan 0.000 0.447 223 S N -0.309 115.408 115.700 0.029 0.000 2.365 223 S HA -0.206 4.264 4.470 0.000 0.000 0.225 223 S C 1.964 176.606 174.600 0.070 0.000 1.039 223 S CA 2.243 60.466 58.200 0.039 0.000 1.033 223 S CB -0.323 62.886 63.200 0.015 0.000 0.887 223 S HN 0.326 nan 8.310 nan 0.000 0.447 224 V N 2.014 121.961 119.914 0.056 0.000 2.427 224 V HA -0.057 4.063 4.120 0.000 0.000 0.248 224 V C 2.937 179.069 176.094 0.063 0.000 1.051 224 V CA 1.643 63.971 62.300 0.046 0.000 1.048 224 V CB -1.390 30.485 31.823 0.087 0.000 0.666 224 V HN 0.646 nan 8.190 nan 0.000 0.456 225 A N -0.797 122.085 122.820 0.104 0.000 1.898 225 A HA -0.251 4.069 4.320 0.000 0.000 0.216 225 A C 2.146 179.751 177.584 0.035 0.000 1.181 225 A CA 1.941 54.038 52.037 0.099 0.000 0.620 225 A CB -0.754 18.283 19.000 0.063 0.000 0.819 225 A HN 0.627 nan 8.150 nan 0.000 0.442 226 Y N 0.714 120.967 120.300 -0.079 0.000 2.053 226 Y HA -0.314 4.236 4.550 0.000 0.000 0.277 226 Y C 2.528 178.303 175.900 -0.209 0.000 1.159 226 Y CA 2.495 60.528 58.100 -0.112 0.000 1.125 226 Y CB -0.622 37.784 38.460 -0.091 0.000 0.969 226 Y HN 0.442 nan 8.280 nan 0.000 0.492 227 Q N -1.052 118.567 119.800 -0.302 0.000 2.096 227 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 227 Q C 2.167 177.486 176.000 -1.135 0.000 0.982 227 Q CA 1.655 57.018 55.803 -0.734 0.000 0.850 227 Q CB -0.385 27.902 28.738 -0.752 0.000 0.901 227 Q HN 0.643 nan 8.270 nan 0.000 0.422 228 H N -0.535 118.054 119.070 -0.803 0.000 2.352 228 H HA -0.101 4.455 4.556 0.000 0.000 0.299 228 H C 2.191 177.317 175.328 -0.337 0.000 1.097 228 H CA 1.510 57.275 56.048 -0.472 0.000 1.311 228 H CB 0.051 29.712 29.762 -0.167 0.000 1.377 228 H HN 0.101 nan 8.280 nan 0.000 0.504 229 V N 0.811 120.594 119.914 -0.220 0.000 2.453 229 V HA -0.143 3.977 4.120 0.000 0.000 0.247 229 V C 2.141 178.062 176.094 -0.288 0.000 1.048 229 V CA 1.539 63.705 62.300 -0.223 0.000 1.049 229 V CB -0.024 31.681 31.823 -0.197 0.000 0.672 229 V HN 0.339 nan 8.190 nan 0.000 0.457 230 R N -0.639 119.580 120.500 -0.469 0.000 2.453 230 R HA 0.320 4.660 4.340 0.000 0.000 0.233 230 R C 0.256 176.357 176.300 -0.332 0.000 0.895 230 R CA 0.105 55.932 56.100 -0.456 0.000 1.028 230 R CB 0.721 30.559 30.300 -0.770 0.000 1.255 230 R HN 0.517 nan 8.270 nan 0.000 0.571 231 E N 1.397 121.388 120.200 -0.348 0.000 2.238 231 E HA 0.240 4.591 4.350 0.000 0.000 0.267 231 E C -1.102 175.526 176.600 0.046 0.000 0.887 231 E CA -0.777 55.535 56.400 -0.147 0.000 0.769 231 E CB 1.812 31.437 29.700 -0.125 0.000 1.187 231 E HN -0.132 nan 8.360 nan 0.000 0.416 232 D N 3.262 123.728 120.400 0.110 0.000 2.345 232 D HA 0.184 4.824 4.640 0.000 0.000 0.247 232 D C -2.074 174.359 176.300 0.221 0.000 1.108 232 D CA -1.363 52.733 54.000 0.161 0.000 0.894 232 D CB 0.599 41.452 40.800 0.087 0.000 1.203 232 D HN 0.122 nan 8.370 nan 0.000 0.430 233 P HA 0.221 nan 4.420 nan 0.000 0.274 233 P C 0.064 177.364 177.300 -0.001 0.000 1.237 233 P CA -0.419 62.614 63.100 -0.112 0.000 0.793 233 P CB 0.749 32.214 31.700 -0.391 0.000 0.977 234 I N 2.606 123.177 120.570 0.002 0.000 2.556 234 I HA 0.095 4.265 4.170 0.000 0.000 0.284 234 I C -1.907 174.300 176.117 0.151 0.000 1.114 234 I CA -1.936 59.411 61.300 0.078 0.000 1.418 234 I CB 0.078 38.127 38.000 0.082 0.000 1.394 234 I HN 0.139 nan 8.210 nan 0.000 0.552 235 P HA -0.011 nan 4.420 nan 0.000 0.262 235 P C -1.922 175.375 177.300 -0.005 0.000 1.182 235 P CA -0.734 62.402 63.100 0.060 0.000 0.761 235 P CB 0.020 31.736 31.700 0.027 0.000 0.795 236 P HA -0.205 nan 4.420 nan 0.000 0.217 236 P C 1.288 178.489 177.300 -0.165 0.000 1.148 236 P CA 1.649 64.527 63.100 -0.370 0.000 0.828 236 P CB -0.349 31.031 31.700 -0.533 0.000 0.783 237 S N -0.704 114.944 115.700 -0.087 0.000 2.474 237 S HA 0.025 4.495 4.470 0.000 0.000 0.235 237 S C 1.951 176.537 174.600 -0.024 0.000 0.997 237 S CA 0.855 59.031 58.200 -0.041 0.000 0.949 237 S CB -1.098 62.085 63.200 -0.028 0.000 0.766 237 S HN 0.143 nan 8.310 nan 0.000 0.517 238 A N 1.134 123.942 122.820 -0.019 0.000 2.169 238 A HA 0.327 4.648 4.320 0.000 0.000 0.212 238 A C 2.189 179.774 177.584 0.001 0.000 1.153 238 A CA 0.185 52.220 52.037 -0.004 0.000 0.756 238 A CB -0.168 18.838 19.000 0.011 0.000 0.813 238 A HN 0.494 nan 8.150 nan 0.000 0.471 239 R N -2.184 118.315 120.500 -0.003 0.000 2.373 239 R HA 0.233 4.573 4.340 0.000 0.000 0.221 239 R C -0.371 175.960 176.300 0.052 0.000 0.893 239 R CA 0.162 56.275 56.100 0.022 0.000 1.049 239 R CB 0.343 30.669 30.300 0.043 0.000 1.119 239 R HN 0.651 nan 8.270 nan 0.000 0.535 240 H N -0.188 118.837 119.070 -0.075 0.000 3.046 240 H HA 0.207 4.764 4.556 0.000 0.000 0.363 240 H C -1.174 174.118 175.328 -0.060 0.000 1.203 240 H CA -0.651 55.358 56.048 -0.065 0.000 1.169 240 H CB 1.456 31.167 29.762 -0.084 0.000 1.851 240 H HN -0.083 nan 8.280 nan 0.000 0.546 241 E N 1.437 121.508 120.200 -0.214 0.000 2.408 241 E HA 0.321 4.671 4.350 0.000 0.000 0.259 241 E C 0.604 177.256 176.600 0.086 0.000 1.110 241 E CA 0.791 57.149 56.400 -0.069 0.000 0.929 241 E CB 0.602 30.219 29.700 -0.139 0.000 0.971 241 E HN 0.908 nan 8.360 nan 0.000 0.438 242 G N 1.030 109.850 108.800 0.033 0.000 2.157 242 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 242 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 242 G C -0.053 174.857 174.900 0.017 0.000 0.979 242 G CA -0.008 45.111 45.100 0.032 0.000 0.650 242 G HN 0.272 nan 8.290 nan 0.000 0.529 243 L N 0.772 122.001 121.223 0.011 0.000 2.322 243 L HA 0.802 5.142 4.340 0.000 0.000 0.269 243 L C 0.778 177.637 176.870 -0.018 0.000 1.012 243 L CA -0.483 54.348 54.840 -0.015 0.000 0.815 243 L CB 2.063 44.103 42.059 -0.032 0.000 1.295 243 L HN 0.354 nan 8.230 nan 0.000 0.438 244 S N -0.098 115.589 115.700 -0.022 0.000 2.664 244 S HA 0.615 5.085 4.470 0.000 0.000 0.304 244 S C 0.690 175.282 174.600 -0.013 0.000 1.099 244 S CA -0.122 58.068 58.200 -0.016 0.000 1.003 244 S CB 1.827 65.018 63.200 -0.014 0.000 1.092 244 S HN 0.697 nan 8.310 nan 0.000 0.525 245 A N 0.922 123.738 122.820 -0.007 0.000 1.908 245 A HA -0.093 4.227 4.320 0.000 0.000 0.218 245 A C 1.651 179.238 177.584 0.005 0.000 1.181 245 A CA 1.946 53.982 52.037 -0.001 0.000 0.627 245 A CB -1.224 17.777 19.000 0.001 0.000 0.818 245 A HN 0.861 nan 8.150 nan 0.000 0.445 246 D N -0.544 119.860 120.400 0.006 0.000 2.117 246 D HA -0.123 4.517 4.640 0.000 0.000 0.197 246 D C 1.769 178.082 176.300 0.021 0.000 0.987 246 D CA 0.976 54.986 54.000 0.016 0.000 0.829 246 D CB -0.336 40.472 40.800 0.013 0.000 0.961 246 D HN 0.298 nan 8.370 nan 0.000 0.460 247 L N 1.149 122.376 121.223 0.007 0.000 2.056 247 L HA -0.121 4.219 4.340 0.000 0.000 0.207 247 L C 1.466 178.337 176.870 0.002 0.000 1.078 247 L CA 1.663 56.504 54.840 0.002 0.000 0.749 247 L CB -0.690 41.357 42.059 -0.020 0.000 0.901 247 L HN -0.117 nan 8.230 nan 0.000 0.433 248 D N -0.186 120.210 120.400 -0.007 0.000 2.133 248 D HA -0.242 4.398 4.640 0.000 0.000 0.192 248 D C 2.179 178.496 176.300 0.027 0.000 1.001 248 D CA 1.703 55.704 54.000 0.001 0.000 0.844 248 D CB -0.221 40.579 40.800 0.000 0.000 0.944 248 D HN 0.441 nan 8.370 nan 0.000 0.447 249 A N 0.489 123.328 122.820 0.032 0.000 1.902 249 A HA -0.149 4.171 4.320 0.000 0.000 0.217 249 A C 2.592 180.221 177.584 0.076 0.000 1.181 249 A CA 1.548 53.610 52.037 0.042 0.000 0.623 249 A CB -0.750 18.275 19.000 0.040 0.000 0.818 249 A HN 0.165 nan 8.150 nan 0.000 0.443 250 V N -0.449 119.531 119.914 0.111 0.000 2.270 250 V HA -0.217 3.903 4.120 0.000 0.000 0.245 250 V C 2.583 178.799 176.094 0.203 0.000 1.043 250 V CA 1.949 64.376 62.300 0.211 0.000 1.014 250 V CB -0.902 31.010 31.823 0.148 0.000 0.645 250 V HN 0.363 nan 8.190 nan 0.000 0.447 251 V N 0.018 119.998 119.914 0.110 0.000 2.287 251 V HA -0.268 3.852 4.120 0.000 0.000 0.248 251 V C 2.324 178.470 176.094 0.086 0.000 1.053 251 V CA 2.062 64.419 62.300 0.095 0.000 1.027 251 V CB -0.623 31.236 31.823 0.060 0.000 0.646 251 V HN 0.445 nan 8.190 nan 0.000 0.447 252 L N -0.246 121.019 121.223 0.070 0.000 2.201 252 L HA -0.183 4.157 4.340 0.000 0.000 0.212 252 L C 2.537 179.420 176.870 0.021 0.000 1.105 252 L CA 1.690 56.558 54.840 0.047 0.000 0.775 252 L CB -0.618 41.468 42.059 0.044 0.000 0.913 252 L HN 0.366 nan 8.230 nan 0.000 0.440 253 K N 0.854 121.254 120.400 -0.000 0.000 2.025 253 K HA -0.149 4.171 4.320 0.000 0.000 0.207 253 K C 2.169 178.720 176.600 -0.081 0.000 1.049 253 K CA 1.298 57.510 56.287 -0.125 0.000 0.933 253 K CB -0.097 32.180 32.500 -0.371 0.000 0.714 253 K HN 0.214 nan 8.250 nan 0.000 0.438 254 A N 0.856 123.726 122.820 0.084 0.000 2.024 254 A HA -0.075 4.245 4.320 0.000 0.000 0.220 254 A C 1.715 179.324 177.584 0.043 0.000 1.164 254 A CA 1.128 53.271 52.037 0.176 0.000 0.643 254 A CB -0.361 18.777 19.000 0.229 0.000 0.806 254 A HN 0.362 nan 8.150 nan 0.000 0.451 255 L N -0.276 120.930 121.223 -0.029 0.000 2.741 255 L HA 0.270 4.610 4.340 0.000 0.000 0.237 255 L C 1.001 177.979 176.870 0.180 0.000 1.178 255 L CA -0.397 54.367 54.840 -0.127 0.000 0.973 255 L CB -0.233 41.717 42.059 -0.182 0.000 1.255 255 L HN 0.355 nan 8.230 nan 0.000 0.498 256 A N 0.192 123.114 122.820 0.170 0.000 2.511 256 A HA 0.105 4.426 4.320 0.000 0.000 0.242 256 A C 1.214 178.934 177.584 0.227 0.000 1.069 256 A CA -0.164 51.963 52.037 0.151 0.000 0.763 256 A CB 0.457 19.494 19.000 0.062 0.000 1.001 256 A HN 0.110 nan 8.150 nan 0.000 0.498 257 K N 1.386 121.877 120.400 0.150 0.000 2.009 257 K HA -0.121 4.199 4.320 0.000 0.000 0.210 257 K C 0.729 177.340 176.600 0.018 0.000 1.049 257 K CA 1.213 57.547 56.287 0.078 0.000 0.929 257 K CB -0.473 32.044 32.500 0.028 0.000 0.714 257 K HN 0.768 nan 8.250 nan 0.000 0.440 258 N N 1.366 120.078 118.700 0.019 0.000 2.422 258 N HA 0.053 4.793 4.740 0.000 0.000 0.264 258 N C -2.131 173.386 175.510 0.011 0.000 1.063 258 N CA -1.939 51.110 53.050 -0.001 0.000 0.959 258 N CB 1.413 39.897 38.487 -0.005 0.000 1.087 258 N HN -0.197 nan 8.380 nan 0.000 0.483 259 P HA -0.125 nan 4.420 nan 0.000 0.217 259 P C 0.445 177.751 177.300 0.011 0.000 1.148 259 P CA 1.322 64.430 63.100 0.014 0.000 0.828 259 P CB 0.304 32.000 31.700 -0.006 0.000 0.783 260 E N -0.867 119.333 120.200 -0.001 0.000 2.265 260 E HA -0.125 4.225 4.350 0.000 0.000 0.196 260 E C 1.112 177.705 176.600 -0.012 0.000 0.996 260 E CA 0.664 57.061 56.400 -0.005 0.000 0.832 260 E CB -0.473 29.222 29.700 -0.008 0.000 0.756 260 E HN 0.351 nan 8.360 nan 0.000 0.491 261 N N 0.421 119.112 118.700 -0.014 0.000 2.299 261 N HA 0.052 4.792 4.740 0.000 0.000 0.187 261 N C 0.388 175.854 175.510 -0.073 0.000 1.099 261 N CA 0.196 53.225 53.050 -0.035 0.000 0.867 261 N CB 0.417 38.891 38.487 -0.021 0.000 0.974 261 N HN 0.063 nan 8.380 nan 0.000 0.477 262 R N -0.097 120.376 120.500 -0.044 0.000 2.574 262 R HA 0.202 4.542 4.340 0.000 0.000 0.266 262 R C -0.289 175.929 176.300 -0.137 0.000 1.157 262 R CA -0.577 55.479 56.100 -0.073 0.000 1.187 262 R CB 0.247 30.586 30.300 0.066 0.000 1.179 262 R HN 0.022 nan 8.270 nan 0.000 0.600 263 Y N 1.696 122.027 120.300 0.052 0.000 2.717 263 Y HA -0.128 4.422 4.550 0.000 0.000 0.330 263 Y C 1.578 177.505 175.900 0.045 0.000 1.217 263 Y CA 0.347 58.474 58.100 0.046 0.000 1.506 263 Y CB 0.285 38.773 38.460 0.047 0.000 1.268 263 Y HN 0.377 nan 8.280 nan 0.000 0.561 264 Q N 1.314 121.215 119.800 0.169 0.000 2.311 264 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 264 Q C 0.598 176.660 176.000 0.103 0.000 0.954 264 Q CA 1.045 56.908 55.803 0.101 0.000 0.885 264 Q CB 0.017 28.796 28.738 0.067 0.000 0.963 264 Q HN 0.811 nan 8.270 nan 0.000 0.471 265 T N -5.216 109.424 114.554 0.143 0.000 2.900 265 T HA 0.668 5.018 4.350 0.000 0.000 0.303 265 T C 0.717 175.502 174.700 0.142 0.000 1.142 265 T CA -0.245 61.936 62.100 0.136 0.000 1.007 265 T CB 1.696 70.629 68.868 0.108 0.000 1.156 265 T HN -0.075 nan 8.240 nan 0.000 0.490 266 A N 1.254 124.175 122.820 0.169 0.000 1.978 266 A HA 0.240 4.560 4.320 0.000 0.000 0.220 266 A C 2.512 180.098 177.584 0.003 0.000 1.170 266 A CA 2.011 54.096 52.037 0.082 0.000 0.636 266 A CB -1.407 17.629 19.000 0.061 0.000 0.810 266 A HN 1.404 nan 8.150 nan 0.000 0.448 267 A N -0.306 122.531 122.820 0.028 0.000 1.933 267 A HA -0.172 4.148 4.320 0.000 0.000 0.218 267 A C 1.932 179.502 177.584 -0.024 0.000 1.175 267 A CA 1.637 53.675 52.037 0.002 0.000 0.628 267 A CB -0.457 18.559 19.000 0.026 0.000 0.814 267 A HN 0.642 nan 8.150 nan 0.000 0.444 268 E N -1.078 119.124 120.200 0.003 0.000 2.072 268 E HA -0.179 4.172 4.350 0.000 0.000 0.191 268 E C 2.056 178.521 176.600 -0.226 0.000 0.985 268 E CA 1.240 57.649 56.400 0.015 0.000 0.801 268 E CB -0.225 29.581 29.700 0.177 0.000 0.750 268 E HN 0.715 nan 8.360 nan 0.000 0.452 269 M N 0.699 120.026 119.600 -0.455 0.000 2.086 269 M HA -0.235 4.245 4.480 0.000 0.000 0.261 269 M C 2.457 178.475 176.300 -0.469 0.000 1.067 269 M CA 1.539 56.275 55.300 -0.941 0.000 1.116 269 M CB -0.019 32.236 32.600 -0.576 0.000 1.348 269 M HN -0.091 nan 8.290 nan 0.000 0.407 270 R N 0.049 120.406 120.500 -0.238 0.000 2.096 270 R HA -0.192 4.149 4.340 0.000 0.000 0.240 270 R C 2.059 178.287 176.300 -0.120 0.000 1.139 270 R CA 1.963 57.975 56.100 -0.146 0.000 0.952 270 R CB -0.515 29.733 30.300 -0.088 0.000 0.854 270 R HN 0.533 nan 8.270 nan 0.000 0.436 271 A N 0.741 123.500 122.820 -0.101 0.000 1.908 271 A HA -0.222 4.098 4.320 0.000 0.000 0.218 271 A C 1.777 179.334 177.584 -0.044 0.000 1.181 271 A CA 2.060 54.066 52.037 -0.051 0.000 0.627 271 A CB -0.599 18.390 19.000 -0.018 0.000 0.818 271 A HN 0.410 nan 8.150 nan 0.000 0.445 272 D N -0.400 119.951 120.400 -0.082 0.000 2.123 272 D HA -0.033 4.607 4.640 0.000 0.000 0.200 272 D C 1.974 178.259 176.300 -0.025 0.000 0.976 272 D CA 0.672 54.659 54.000 -0.021 0.000 0.831 272 D CB -0.253 40.572 40.800 0.043 0.000 0.974 272 D HN 0.416 nan 8.370 nan 0.000 0.469 273 L N 0.062 121.237 121.223 -0.080 0.000 2.013 273 L HA -0.208 4.132 4.340 0.000 0.000 0.212 273 L C 2.492 179.366 176.870 0.007 0.000 1.073 273 L CA 0.810 55.627 54.840 -0.039 0.000 0.753 273 L CB -0.410 41.605 42.059 -0.075 0.000 0.890 273 L HN -0.015 nan 8.230 nan 0.000 0.432 274 V N -0.447 119.457 119.914 -0.016 0.000 2.407 274 V HA -0.288 3.832 4.120 0.000 0.000 0.248 274 V C 2.597 178.722 176.094 0.052 0.000 1.055 274 V CA 1.690 63.993 62.300 0.005 0.000 1.049 274 V CB -0.617 31.191 31.823 -0.025 0.000 0.662 274 V HN 0.407 nan 8.190 nan 0.000 0.455 275 R N -0.495 120.026 120.500 0.035 0.000 2.080 275 R HA -0.137 4.203 4.340 0.000 0.000 0.236 275 R C 2.255 178.585 176.300 0.050 0.000 1.137 275 R CA 1.652 57.777 56.100 0.041 0.000 0.943 275 R CB -0.608 29.714 30.300 0.035 0.000 0.846 275 R HN 0.401 nan 8.270 nan 0.000 0.431 276 V N 0.447 120.391 119.914 0.050 0.000 2.343 276 V HA -0.279 3.841 4.120 0.000 0.000 0.247 276 V C 2.379 178.500 176.094 0.046 0.000 1.051 276 V CA 1.806 64.130 62.300 0.040 0.000 1.036 276 V CB -0.816 31.027 31.823 0.033 0.000 0.654 276 V HN 0.456 nan 8.190 nan 0.000 0.451 277 H N 0.820 119.882 119.070 -0.014 0.000 2.353 277 H HA -0.161 4.395 4.556 0.000 0.000 0.298 277 H C 1.856 177.178 175.328 -0.011 0.000 1.103 277 H CA 1.797 57.836 56.048 -0.015 0.000 1.293 277 H CB 0.030 29.781 29.762 -0.018 0.000 1.372 277 H HN 0.409 nan 8.280 nan 0.000 0.501 278 N N -0.122 118.645 118.700 0.111 0.000 2.449 278 N HA -0.023 4.717 4.740 0.000 0.000 0.191 278 N C 1.045 176.561 175.510 0.010 0.000 1.161 278 N CA 0.793 53.879 53.050 0.060 0.000 0.863 278 N CB 0.360 38.890 38.487 0.073 0.000 0.980 278 N HN 0.550 nan 8.380 nan 0.000 0.458 279 G N 1.396 110.192 108.800 -0.006 0.000 2.168 279 G HA2 -0.295 3.666 3.960 0.000 0.000 0.257 279 G HA3 -0.295 3.666 3.960 0.000 0.000 0.257 279 G C -0.210 174.692 174.900 0.003 0.000 0.997 279 G CA 0.322 45.416 45.100 -0.011 0.000 0.708 279 G HN 0.455 nan 8.290 nan 0.000 0.520 280 E N 1.218 121.427 120.200 0.015 0.000 2.283 280 E HA 0.472 4.822 4.350 0.000 0.000 0.271 280 E C -2.175 174.437 176.600 0.020 0.000 1.031 280 E CA -2.056 54.355 56.400 0.017 0.000 0.868 280 E CB 1.187 30.900 29.700 0.022 0.000 1.094 280 E HN 0.199 nan 8.360 nan 0.000 0.401 281 P HA 0.070 nan 4.420 nan 0.000 0.268 281 P C -2.466 174.855 177.300 0.034 0.000 1.205 281 P CA -1.151 61.963 63.100 0.024 0.000 0.771 281 P CB -0.025 31.688 31.700 0.021 0.000 0.858 282 P HA 0.177 nan 4.420 nan 0.000 0.274 282 P C 0.447 177.786 177.300 0.064 0.000 1.246 282 P CA -0.094 63.044 63.100 0.063 0.000 0.795 282 P CB 1.100 32.849 31.700 0.082 0.000 1.006 283 E N -0.160 120.090 120.200 0.084 0.000 2.435 283 E HA 0.114 4.464 4.350 0.000 0.000 0.195 283 E C 0.749 177.384 176.600 0.060 0.000 1.029 283 E CA -0.086 56.356 56.400 0.070 0.000 0.865 283 E CB 0.033 29.779 29.700 0.078 0.000 0.833 283 E HN 0.507 nan 8.360 nan 0.000 0.510 284 A N 3.087 125.955 122.820 0.080 0.000 2.520 284 A HA 0.144 4.464 4.320 0.000 0.000 0.235 284 A C -2.167 175.423 177.584 0.010 0.000 1.065 284 A CA -1.016 51.038 52.037 0.028 0.000 0.764 284 A CB -0.302 18.738 19.000 0.067 0.000 1.002 284 A HN -0.109 nan 8.150 nan 0.000 0.502 285 P HA 0.026 nan 4.420 nan 0.000 0.264 285 P C -0.321 176.981 177.300 0.004 0.000 1.183 285 P CA 0.295 63.391 63.100 -0.006 0.000 0.763 285 P CB 0.343 32.033 31.700 -0.017 0.000 0.807 286 K N 1.322 121.727 120.400 0.008 0.000 2.469 286 K HA 0.166 4.486 4.320 0.000 0.000 0.274 286 K C -0.309 176.297 176.600 0.009 0.000 0.983 286 K CA -0.014 56.279 56.287 0.010 0.000 0.974 286 K CB 0.251 32.756 32.500 0.009 0.000 0.913 286 K HN 0.187 nan 8.250 nan 0.000 0.493 287 V N 4.051 123.972 119.914 0.011 0.000 2.444 287 V HA 0.230 4.350 4.120 0.000 0.000 0.294 287 V C -0.667 175.433 176.094 0.010 0.000 1.022 287 V CA -0.962 61.345 62.300 0.012 0.000 0.850 287 V CB 1.351 33.183 31.823 0.015 0.000 0.992 287 V HN 0.469 nan 8.190 nan 0.000 0.426 288 L N 4.817 126.046 121.223 0.009 0.000 2.317 288 L HA 0.807 5.147 4.340 0.000 0.000 0.281 288 L C 0.506 177.381 176.870 0.009 0.000 1.024 288 L CA 0.328 55.173 54.840 0.008 0.000 0.810 288 L CB 2.094 44.158 42.059 0.007 0.000 1.240 288 L HN 0.915 nan 8.230 nan 0.000 0.427 289 T N -1.452 113.106 114.554 0.007 0.000 2.916 289 T HA 0.774 5.124 4.350 0.000 0.000 0.292 289 T C 0.022 174.725 174.700 0.005 0.000 1.055 289 T CA -0.091 62.013 62.100 0.007 0.000 1.009 289 T CB 1.330 70.201 68.868 0.006 0.000 1.118 289 T HN 0.944 nan 8.240 nan 0.000 0.497 290 D N 0.000 120.403 120.400 0.005 0.000 6.856 290 D HA 0.000 4.640 4.640 0.000 0.000 0.175 290 D CA 0.000 54.002 54.000 0.004 0.000 0.868 290 D CB 0.000 40.801 40.800 0.002 0.000 0.688 290 D HN 0.000 nan 8.370 nan 0.000 0.683