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 1fnt_1_T DATA FIRST_RESID 2 DATA SEQUENCE FRNNYDGDTV TFSPTGRLFQ VEYALEAIKQ GSVTVGLRSN THAVLVALKR DATA SEQUENCE NADELSSYQK KIIKCDEHMG LSLAGLAPDA RVLSNYLRQQ CNYSSLVFNR DATA SEQUENCE KLAVERAGHL LCDKAQKNTQ SYGGRPYGVG LLIIGYDKSG AHLLEFQPSG DATA SEQUENCE NVTELYGTAI GARSQGAKTY LERTLDTFIK IDGNPDELIK AGVEAISQSL DATA SEQUENCE RDESLTVDNL SIAIVGKDTP FTIYDGEAVA KYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.818 175.800 0.030 0.000 0.967 2 F CA 0.000 58.012 58.000 0.020 0.000 1.383 2 F CB 0.000 39.012 39.000 0.020 0.000 1.145 3 R N 1.769 121.728 120.500 -0.900 0.000 2.912 3 R HA 0.563 4.903 4.340 0.000 0.000 0.262 3 R C -1.472 174.658 176.300 -0.284 0.000 1.057 3 R CA -0.750 55.052 56.100 -0.496 0.000 0.981 3 R CB 1.326 31.315 30.300 -0.517 0.000 1.201 3 R HN 0.360 nan 8.270 nan 0.000 0.484 4 N N 1.116 119.769 118.700 -0.079 0.000 2.905 4 N HA 0.103 4.843 4.740 0.000 0.000 0.255 4 N C -0.794 174.799 175.510 0.138 0.000 1.199 4 N CA -0.053 53.042 53.050 0.075 0.000 0.911 4 N CB 0.934 39.466 38.487 0.076 0.000 1.550 4 N HN 0.491 nan 8.380 nan 0.000 0.599 5 N N 1.519 120.329 118.700 0.183 0.000 2.409 5 N HA -0.015 4.726 4.740 0.000 0.000 0.174 5 N C 0.643 176.125 175.510 -0.046 0.000 1.037 5 N CA 0.566 53.627 53.050 0.018 0.000 0.898 5 N CB 0.323 38.738 38.487 -0.120 0.000 1.010 5 N HN 0.545 nan 8.380 nan 0.000 0.445 6 Y N 1.794 122.146 120.300 0.087 0.000 2.688 6 Y HA -0.064 4.486 4.550 0.000 0.000 0.311 6 Y C 0.900 176.851 175.900 0.085 0.000 1.185 6 Y CA 0.306 58.447 58.100 0.067 0.000 1.336 6 Y CB -0.209 38.277 38.460 0.042 0.000 1.015 6 Y HN 0.117 nan 8.280 nan 0.000 0.522 7 D N -1.619 118.928 120.400 0.245 0.000 2.559 7 D HA 0.121 4.761 4.640 0.000 0.000 0.234 7 D C 1.521 177.872 176.300 0.085 0.000 1.226 7 D CA 0.211 54.334 54.000 0.205 0.000 0.830 7 D CB -0.325 40.675 40.800 0.332 0.000 1.028 7 D HN 0.235 nan 8.370 nan 0.000 0.492 8 G N 0.217 109.041 108.800 0.040 0.000 2.556 8 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 8 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 8 G C 0.474 175.381 174.900 0.012 0.000 1.258 8 G CA 0.575 45.690 45.100 0.025 0.000 0.811 8 G HN 0.362 nan 8.290 nan 0.000 0.557 9 D N -1.544 118.857 120.400 0.002 0.000 2.414 9 D HA 0.244 4.884 4.640 0.000 0.000 0.241 9 D C 1.806 178.066 176.300 -0.066 0.000 1.008 9 D CA 0.307 54.299 54.000 -0.013 0.000 1.001 9 D CB 1.790 42.636 40.800 0.075 0.000 1.277 9 D HN 0.149 nan 8.370 nan 0.000 0.538 10 T N -1.530 112.970 114.554 -0.090 0.000 2.929 10 T HA -0.092 4.258 4.350 0.000 0.000 0.271 10 T C 1.787 176.402 174.700 -0.143 0.000 1.085 10 T CA 0.650 62.675 62.100 -0.126 0.000 1.125 10 T CB -0.165 68.634 68.868 -0.115 0.000 0.874 10 T HN 0.142 nan 8.240 nan 0.000 0.494 11 V N 2.318 122.183 119.914 -0.081 0.000 3.217 11 V HA 0.096 4.216 4.120 0.000 0.000 0.264 11 V C 1.462 177.490 176.094 -0.110 0.000 1.135 11 V CA 1.382 63.641 62.300 -0.069 0.000 1.142 11 V CB -0.668 31.183 31.823 0.047 0.000 0.754 11 V HN 0.882 nan 8.190 nan 0.000 0.484 12 T N -2.343 112.139 114.554 -0.120 0.000 2.829 12 T HA 0.502 4.852 4.350 0.000 0.000 0.282 12 T C -0.726 173.881 174.700 -0.156 0.000 0.990 12 T CA -0.498 61.548 62.100 -0.088 0.000 1.028 12 T CB 1.163 70.004 68.868 -0.045 0.000 0.951 12 T HN -0.029 nan 8.240 nan 0.000 0.460 13 F N 2.788 122.721 119.950 -0.028 0.000 2.384 13 F HA 0.461 4.988 4.527 0.000 0.000 0.338 13 F C 1.418 177.233 175.800 0.025 0.000 1.103 13 F CA -0.406 57.566 58.000 -0.046 0.000 1.157 13 F CB 1.370 40.353 39.000 -0.029 0.000 1.167 13 F HN 0.877 nan 8.300 nan 0.000 0.529 14 S N 3.194 118.977 115.700 0.138 0.000 2.632 14 S HA 0.352 4.822 4.470 0.000 0.000 0.271 14 S C -2.007 172.572 174.600 -0.034 0.000 1.260 14 S CA -1.198 56.986 58.200 -0.027 0.000 1.010 14 S CB 1.474 64.435 63.200 -0.398 0.000 0.965 14 S HN 0.386 nan 8.310 nan 0.000 0.534 15 P HA -0.160 nan 4.420 nan 0.000 0.218 15 P C 1.548 178.782 177.300 -0.110 0.000 1.146 15 P CA 1.959 64.960 63.100 -0.164 0.000 0.820 15 P CB -0.259 31.268 31.700 -0.289 0.000 0.778 16 T N -5.985 108.506 114.554 -0.106 0.000 3.009 16 T HA 0.270 4.621 4.350 0.000 0.000 0.258 16 T C 1.294 175.962 174.700 -0.053 0.000 1.063 16 T CA 0.712 62.770 62.100 -0.070 0.000 1.139 16 T CB -0.490 68.351 68.868 -0.045 0.000 0.890 16 T HN 0.203 nan 8.240 nan 0.000 0.471 17 G N 1.126 109.928 108.800 0.004 0.000 2.462 17 G HA2 -0.000 3.960 3.960 0.000 0.000 0.124 17 G HA3 -0.000 3.960 3.960 0.000 0.000 0.124 17 G C -0.378 174.646 174.900 0.206 0.000 1.062 17 G CA -0.874 44.302 45.100 0.126 0.000 0.764 17 G HN 0.654 nan 8.290 nan 0.000 0.485 18 R N -0.777 119.757 120.500 0.056 0.000 2.750 18 R HA 0.748 5.088 4.340 0.000 0.000 0.281 18 R C -0.372 175.688 176.300 -0.401 0.000 0.972 18 R CA -0.921 55.073 56.100 -0.176 0.000 0.912 18 R CB 1.862 31.985 30.300 -0.295 0.000 1.187 18 R HN 0.139 nan 8.270 nan 0.000 0.464 19 L N 3.475 124.489 121.223 -0.349 0.000 2.356 19 L HA 0.311 4.651 4.340 0.000 0.000 0.264 19 L C 0.233 176.951 176.870 -0.252 0.000 1.029 19 L CA -0.371 54.251 54.840 -0.363 0.000 0.897 19 L CB 0.612 42.482 42.059 -0.314 0.000 1.256 19 L HN 0.637 nan 8.230 nan 0.000 0.444 20 F N 0.265 120.056 119.950 -0.264 0.000 2.161 20 F HA -0.183 4.344 4.527 0.000 0.000 0.300 20 F C 2.416 177.648 175.800 -0.946 0.000 1.089 20 F CA 0.966 58.660 58.000 -0.510 0.000 1.282 20 F CB -0.341 38.411 39.000 -0.414 0.000 1.010 20 F HN 0.539 nan 8.300 nan 0.000 0.485 21 Q N 0.266 119.791 119.800 -0.459 0.000 2.061 21 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 21 Q C 2.588 178.455 176.000 -0.221 0.000 0.984 21 Q CA 1.566 57.140 55.803 -0.382 0.000 0.846 21 Q CB -1.001 27.618 28.738 -0.198 0.000 0.902 21 Q HN 0.317 nan 8.270 nan 0.000 0.421 22 V N 0.675 120.492 119.914 -0.161 0.000 2.515 22 V HA -0.197 3.923 4.120 0.000 0.000 0.250 22 V C 2.110 178.192 176.094 -0.021 0.000 1.058 22 V CA 1.609 63.864 62.300 -0.075 0.000 1.064 22 V CB -0.505 31.270 31.823 -0.080 0.000 0.675 22 V HN 0.337 nan 8.190 nan 0.000 0.461 23 E N -0.656 119.532 120.200 -0.020 0.000 2.110 23 E HA -0.187 4.163 4.350 0.000 0.000 0.193 23 E C 2.208 178.969 176.600 0.268 0.000 0.988 23 E CA 1.323 57.792 56.400 0.116 0.000 0.804 23 E CB -0.091 29.735 29.700 0.209 0.000 0.745 23 E HN 0.667 nan 8.360 nan 0.000 0.458 24 Y N -0.157 120.171 120.300 0.046 0.000 2.263 24 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 24 Y C 2.261 178.168 175.900 0.012 0.000 1.130 24 Y CA 0.578 58.690 58.100 0.019 0.000 1.179 24 Y CB -1.157 37.313 38.460 0.017 0.000 0.998 24 Y HN 0.046 nan 8.280 nan 0.000 0.532 25 A N 0.380 123.304 122.820 0.174 0.000 1.978 25 A HA -0.161 4.159 4.320 0.000 0.000 0.220 25 A C 2.290 179.920 177.584 0.077 0.000 1.170 25 A CA 1.537 53.633 52.037 0.097 0.000 0.636 25 A CB -1.167 17.869 19.000 0.059 0.000 0.810 25 A HN 0.460 nan 8.150 nan 0.000 0.448 26 L N -1.311 119.955 121.223 0.072 0.000 2.217 26 L HA -0.109 4.231 4.340 0.000 0.000 0.211 26 L C 2.403 179.305 176.870 0.053 0.000 1.107 26 L CA 1.153 56.020 54.840 0.045 0.000 0.783 26 L CB -0.361 41.722 42.059 0.039 0.000 0.919 26 L HN 0.274 nan 8.230 nan 0.000 0.442 27 E N 0.388 120.632 120.200 0.074 0.000 2.107 27 E HA -0.095 4.255 4.350 0.000 0.000 0.191 27 E C 2.289 178.908 176.600 0.031 0.000 0.982 27 E CA 1.129 57.554 56.400 0.043 0.000 0.809 27 E CB -0.143 29.570 29.700 0.023 0.000 0.756 27 E HN 0.388 nan 8.360 nan 0.000 0.459 28 A N 0.310 123.156 122.820 0.044 0.000 2.066 28 A HA -0.077 4.243 4.320 0.000 0.000 0.218 28 A C 2.078 179.687 177.584 0.041 0.000 1.157 28 A CA 0.633 52.693 52.037 0.037 0.000 0.670 28 A CB -0.429 18.599 19.000 0.046 0.000 0.804 28 A HN 0.209 nan 8.150 nan 0.000 0.453 29 I N -1.196 119.401 120.570 0.044 0.000 2.353 29 I HA -0.150 4.020 4.170 0.000 0.000 0.248 29 I C 2.254 178.393 176.117 0.037 0.000 1.119 29 I CA 1.283 62.610 61.300 0.045 0.000 1.417 29 I CB -0.105 37.917 38.000 0.037 0.000 1.078 29 I HN 0.146 nan 8.210 nan 0.000 0.421 30 K N 0.468 120.886 120.400 0.030 0.000 2.365 30 K HA -0.098 4.222 4.320 0.000 0.000 0.199 30 K C 2.019 178.632 176.600 0.021 0.000 1.045 30 K CA 0.828 57.129 56.287 0.024 0.000 0.962 30 K CB -0.039 32.472 32.500 0.019 0.000 0.759 30 K HN 0.220 nan 8.250 nan 0.000 0.469 31 Q N -0.525 119.288 119.800 0.021 0.000 2.212 31 Q HA 0.085 4.425 4.340 0.000 0.000 0.199 31 Q C 0.945 176.959 176.000 0.023 0.000 0.950 31 Q CA 0.761 56.575 55.803 0.018 0.000 0.863 31 Q CB -0.135 28.612 28.738 0.014 0.000 0.944 31 Q HN 0.291 nan 8.270 nan 0.000 0.465 32 G N 0.559 109.378 108.800 0.030 0.000 2.653 32 G HA2 0.165 4.125 3.960 0.000 0.000 0.265 32 G HA3 0.165 4.125 3.960 0.000 0.000 0.265 32 G C -0.163 174.758 174.900 0.035 0.000 1.237 32 G CA -0.243 44.878 45.100 0.035 0.000 0.946 32 G HN 0.180 nan 8.290 nan 0.000 0.522 33 S N -2.006 113.718 115.700 0.039 0.000 2.596 33 S HA 0.201 4.671 4.470 0.000 0.000 0.260 33 S C 0.528 175.148 174.600 0.034 0.000 1.336 33 S CA -0.381 57.843 58.200 0.039 0.000 0.993 33 S CB 1.008 64.236 63.200 0.047 0.000 0.923 33 S HN 0.797 nan 8.310 nan 0.000 0.567 34 V N 1.916 121.846 119.914 0.027 0.000 3.083 34 V HA 0.731 4.851 4.120 0.000 0.000 0.306 34 V C 0.231 176.335 176.094 0.017 0.000 1.077 34 V CA 0.680 62.992 62.300 0.021 0.000 1.073 34 V CB 1.606 33.436 31.823 0.012 0.000 1.081 34 V HN 1.115 nan 8.190 nan 0.000 0.474 35 T N 3.012 117.575 114.554 0.014 0.000 2.907 35 T HA 0.526 4.876 4.350 0.000 0.000 0.344 35 T C -1.925 172.779 174.700 0.007 0.000 1.675 35 T CA -0.234 61.872 62.100 0.010 0.000 1.076 35 T CB 1.306 70.189 68.868 0.025 0.000 1.483 35 T HN 0.735 nan 8.240 nan 0.000 0.487 36 V N 1.657 121.568 119.914 -0.006 0.000 3.049 36 V HA 0.947 5.067 4.120 0.000 0.000 0.309 36 V C 0.411 176.498 176.094 -0.013 0.000 1.148 36 V CA -0.048 62.244 62.300 -0.013 0.000 0.990 36 V CB 2.224 34.019 31.823 -0.048 0.000 1.039 36 V HN 1.285 nan 8.190 nan 0.000 0.430 37 G N 2.967 111.764 108.800 -0.005 0.000 2.620 37 G HA2 0.846 4.806 3.960 0.000 0.000 0.301 37 G HA3 0.846 4.806 3.960 0.000 0.000 0.301 37 G C -1.607 173.275 174.900 -0.031 0.000 1.347 37 G CA -0.629 44.471 45.100 -0.001 0.000 0.971 37 G HN 1.179 nan 8.290 nan 0.000 0.488 38 L N -0.533 120.653 121.223 -0.060 0.000 2.592 38 L HA 0.885 5.225 4.340 0.000 0.000 0.258 38 L C -0.696 176.132 176.870 -0.069 0.000 0.926 38 L CA -1.407 53.347 54.840 -0.144 0.000 0.885 38 L CB 2.081 43.876 42.059 -0.441 0.000 1.380 38 L HN 0.829 nan 8.230 nan 0.000 0.415 39 R N 1.621 122.145 120.500 0.040 0.000 2.943 39 R HA 0.975 5.315 4.340 0.000 0.000 0.246 39 R C -0.170 176.254 176.300 0.207 0.000 1.201 39 R CA 0.252 56.433 56.100 0.136 0.000 1.056 39 R CB 1.701 32.112 30.300 0.185 0.000 1.243 39 R HN 0.994 nan 8.270 nan 0.000 0.498 40 S N -1.469 114.358 115.700 0.211 0.000 4.226 40 S HA 0.348 4.818 4.470 0.000 0.000 0.268 40 S C -0.471 174.230 174.600 0.167 0.000 1.036 40 S CA -0.600 57.728 58.200 0.214 0.000 1.278 40 S CB 0.199 63.523 63.200 0.207 0.000 1.727 40 S HN 0.627 nan 8.310 nan 0.000 0.608 41 N N 0.826 119.609 118.700 0.139 0.000 2.159 41 N HA 0.230 4.970 4.740 0.000 0.000 0.217 41 N C 0.628 176.207 175.510 0.115 0.000 1.223 41 N CA 1.029 54.147 53.050 0.114 0.000 0.896 41 N CB 1.130 39.668 38.487 0.085 0.000 1.064 41 N HN 0.817 nan 8.380 nan 0.000 0.518 42 T N -3.383 111.210 114.554 0.065 0.000 2.954 42 T HA 0.284 4.634 4.350 0.000 0.000 0.252 42 T C 0.258 174.572 174.700 -0.643 0.000 0.983 42 T CA 0.343 62.331 62.100 -0.186 0.000 0.941 42 T CB 0.645 69.457 68.868 -0.094 0.000 1.141 42 T HN 0.048 nan 8.240 nan 0.000 0.500 43 H N 0.238 119.348 119.070 0.066 0.000 2.933 43 H HA 0.821 5.377 4.556 0.000 0.000 0.310 43 H C -1.158 174.229 175.328 0.099 0.000 1.351 43 H CA -0.671 55.406 56.048 0.048 0.000 1.137 43 H CB 1.571 31.336 29.762 0.005 0.000 1.853 43 H HN 0.412 nan 8.280 nan 0.000 0.539 44 A N 0.658 123.618 122.820 0.235 0.000 2.486 44 A HA 0.718 5.038 4.320 0.000 0.000 0.300 44 A C -1.573 176.083 177.584 0.120 0.000 1.048 44 A CA -0.590 51.549 52.037 0.170 0.000 0.696 44 A CB 1.362 20.483 19.000 0.203 0.000 1.278 44 A HN 0.346 nan 8.150 nan 0.000 0.405 45 V N 2.136 122.085 119.914 0.057 0.000 2.760 45 V HA 0.522 4.643 4.120 0.000 0.000 0.309 45 V C -0.720 175.377 176.094 0.004 0.000 1.077 45 V CA -0.354 61.950 62.300 0.006 0.000 0.910 45 V CB 1.769 33.552 31.823 -0.066 0.000 1.008 45 V HN 0.797 nan 8.190 nan 0.000 0.424 46 L N 4.342 125.571 121.223 0.010 0.000 2.341 46 L HA 0.762 5.102 4.340 0.000 0.000 0.278 46 L C -1.036 175.818 176.870 -0.027 0.000 1.005 46 L CA -0.748 54.103 54.840 0.018 0.000 0.818 46 L CB 2.148 44.260 42.059 0.088 0.000 1.259 46 L HN 0.391 nan 8.230 nan 0.000 0.418 47 V N 2.572 122.464 119.914 -0.036 0.000 2.577 47 V HA 0.824 4.944 4.120 0.000 0.000 0.303 47 V C -0.358 175.716 176.094 -0.033 0.000 1.042 47 V CA -0.435 61.833 62.300 -0.054 0.000 0.872 47 V CB 1.766 33.536 31.823 -0.087 0.000 0.998 47 V HN 0.845 nan 8.190 nan 0.000 0.423 48 A N 4.173 126.977 122.820 -0.027 0.000 2.498 48 A HA 0.876 5.196 4.320 0.000 0.000 0.298 48 A C -1.403 176.167 177.584 -0.022 0.000 1.075 48 A CA -0.651 51.377 52.037 -0.013 0.000 0.714 48 A CB 1.763 20.767 19.000 0.006 0.000 1.299 48 A HN 0.869 nan 8.150 nan 0.000 0.407 49 L N 1.821 123.037 121.223 -0.012 0.000 2.315 49 L HA 0.355 4.695 4.340 0.000 0.000 0.278 49 L C 0.050 176.927 176.870 0.011 0.000 1.088 49 L CA -0.195 54.635 54.840 -0.017 0.000 0.899 49 L CB -0.320 41.735 42.059 -0.006 0.000 1.277 49 L HN 0.598 nan 8.230 nan 0.000 0.431 50 K N 4.803 125.197 120.400 -0.011 0.000 2.472 50 K HA 0.090 4.410 4.320 0.000 0.000 0.280 50 K C -0.025 176.699 176.600 0.207 0.000 1.028 50 K CA 0.193 56.519 56.287 0.064 0.000 1.045 50 K CB 0.510 33.025 32.500 0.023 0.000 0.902 50 K HN 0.528 nan 8.250 nan 0.000 0.478 51 R N 3.161 123.810 120.500 0.249 0.000 2.445 51 R HA 0.107 4.447 4.340 0.000 0.000 0.308 51 R C -0.550 175.872 176.300 0.202 0.000 0.961 51 R CA -0.735 55.533 56.100 0.280 0.000 0.862 51 R CB 0.762 31.140 30.300 0.129 0.000 1.144 51 R HN 0.747 nan 8.270 nan 0.000 0.447 52 N N 3.533 122.235 118.700 0.002 0.000 2.482 52 N HA 0.257 4.997 4.740 0.000 0.000 0.279 52 N C 0.026 175.433 175.510 -0.173 0.000 1.182 52 N CA -0.332 52.516 53.050 -0.336 0.000 0.969 52 N CB 1.457 39.334 38.487 -1.017 0.000 1.201 52 N HN 0.540 nan 8.380 nan 0.000 0.523 53 A N 0.527 123.256 122.820 -0.151 0.000 1.909 53 A HA 0.029 4.349 4.320 0.000 0.000 0.215 53 A C 0.610 178.135 177.584 -0.098 0.000 1.392 53 A CA 1.358 53.341 52.037 -0.089 0.000 0.599 53 A CB -1.181 17.779 19.000 -0.068 0.000 1.029 53 A HN 0.853 nan 8.150 nan 0.000 0.480 54 D N -2.563 117.775 120.400 -0.103 0.000 2.511 54 D HA 0.314 4.954 4.640 0.000 0.000 0.276 54 D C 0.775 177.001 176.300 -0.122 0.000 1.220 54 D CA 0.161 54.108 54.000 -0.087 0.000 1.077 54 D CB 0.824 41.586 40.800 -0.063 0.000 1.126 54 D HN 0.203 nan 8.370 nan 0.000 0.583 55 E N -0.602 119.547 120.200 -0.085 0.000 2.385 55 E HA 0.051 4.401 4.350 0.000 0.000 0.194 55 E C 1.121 177.678 176.600 -0.071 0.000 1.013 55 E CA 0.495 56.847 56.400 -0.078 0.000 0.866 55 E CB -0.079 29.599 29.700 -0.037 0.000 0.832 55 E HN 0.298 nan 8.360 nan 0.000 0.500 56 L N 0.634 121.820 121.223 -0.062 0.000 2.611 56 L HA 0.311 4.651 4.340 0.000 0.000 0.229 56 L C 0.209 177.045 176.870 -0.056 0.000 1.137 56 L CA 0.135 54.948 54.840 -0.045 0.000 0.901 56 L CB -0.199 41.842 42.059 -0.031 0.000 1.098 56 L HN 0.122 nan 8.230 nan 0.000 0.456 57 S N -2.301 113.342 115.700 -0.095 0.000 2.648 57 S HA 0.687 5.157 4.470 0.000 0.000 0.305 57 S C 0.163 174.670 174.600 -0.155 0.000 1.094 57 S CA -0.283 57.855 58.200 -0.103 0.000 0.983 57 S CB 1.640 64.775 63.200 -0.108 0.000 1.101 57 S HN 0.226 nan 8.310 nan 0.000 0.514 58 S N 0.491 116.133 115.700 -0.096 0.000 2.614 58 S HA 0.441 4.911 4.470 0.000 0.000 0.265 58 S C -0.962 173.572 174.600 -0.109 0.000 1.303 58 S CA -0.532 57.637 58.200 -0.051 0.000 1.000 58 S CB -0.382 62.831 63.200 0.021 0.000 0.935 58 S HN 0.652 nan 8.310 nan 0.000 0.551 59 Y N 0.636 120.942 120.300 0.009 0.000 2.327 59 Y HA 0.326 4.876 4.550 0.000 0.000 0.336 59 Y C 0.853 176.759 175.900 0.011 0.000 1.035 59 Y CA -0.353 57.752 58.100 0.010 0.000 1.165 59 Y CB 0.902 39.368 38.460 0.010 0.000 1.181 59 Y HN 0.720 nan 8.280 nan 0.000 0.494 60 Q N 4.943 124.822 119.800 0.133 0.000 2.300 60 Q HA 0.080 4.421 4.340 0.000 0.000 0.262 60 Q C -0.330 175.722 176.000 0.088 0.000 1.109 60 Q CA -0.509 55.345 55.803 0.085 0.000 0.905 60 Q CB 0.252 29.023 28.738 0.055 0.000 1.280 60 Q HN 0.615 nan 8.270 nan 0.000 0.426 61 K N 2.991 123.434 120.400 0.073 0.000 2.380 61 K HA 0.000 4.320 4.320 0.000 0.000 0.267 61 K C -0.217 176.412 176.600 0.048 0.000 0.990 61 K CA 0.105 56.425 56.287 0.057 0.000 0.946 61 K CB 0.583 33.110 32.500 0.045 0.000 0.937 61 K HN 0.539 nan 8.250 nan 0.000 0.491 62 K N 1.654 122.080 120.400 0.043 0.000 2.533 62 K HA 0.240 4.560 4.320 0.000 0.000 0.202 62 K C -0.352 176.274 176.600 0.045 0.000 1.096 62 K CA -0.473 55.840 56.287 0.042 0.000 1.056 62 K CB 0.321 32.847 32.500 0.043 0.000 0.890 62 K HN 0.350 nan 8.250 nan 0.000 0.552 63 I N 1.674 122.273 120.570 0.049 0.000 2.693 63 I HA 0.526 4.697 4.170 0.000 0.000 0.303 63 I C -0.350 175.813 176.117 0.077 0.000 1.025 63 I CA -1.373 59.973 61.300 0.077 0.000 1.086 63 I CB 1.510 39.565 38.000 0.091 0.000 1.268 63 I HN 0.006 nan 8.210 nan 0.000 0.440 64 I N 3.122 123.745 120.570 0.088 0.000 2.752 64 I HA 0.307 4.477 4.170 0.000 0.000 0.295 64 I C -0.285 175.826 176.117 -0.010 0.000 1.219 64 I CA -0.513 60.812 61.300 0.043 0.000 1.030 64 I CB 2.592 40.583 38.000 -0.015 0.000 1.259 64 I HN 0.464 nan 8.210 nan 0.000 0.423 65 K N 3.045 123.448 120.400 0.005 0.000 2.087 65 K HA 0.602 4.922 4.320 0.000 0.000 0.255 65 K C -0.368 176.116 176.600 -0.194 0.000 0.988 65 K CA -0.435 55.766 56.287 -0.144 0.000 0.915 65 K CB 1.337 33.892 32.500 0.092 0.000 1.043 65 K HN 0.859 nan 8.250 nan 0.000 0.457 66 C N 0.891 120.013 119.300 -0.297 0.000 3.882 66 C HA 0.389 4.849 4.460 0.000 0.000 0.340 66 C C -0.360 174.486 174.990 -0.240 0.000 1.563 66 C CA -0.509 58.372 59.018 -0.228 0.000 1.870 66 C CB -0.121 27.475 27.740 -0.240 0.000 2.795 66 C HN 0.876 nan 8.230 nan 0.000 0.692 67 D N -0.292 119.932 120.400 -0.293 0.000 2.926 67 D HA 0.017 4.657 4.640 0.000 0.000 0.282 67 D C -0.108 176.046 176.300 -0.242 0.000 1.201 67 D CA -0.217 53.603 54.000 -0.301 0.000 0.735 67 D CB 0.732 41.199 40.800 -0.555 0.000 1.257 67 D HN -0.199 nan 8.370 nan 0.000 0.428 68 E N -0.036 120.086 120.200 -0.130 0.000 2.171 68 E HA -0.216 4.134 4.350 0.000 0.000 0.197 68 E C 1.213 177.869 176.600 0.093 0.000 0.997 68 E CA 1.736 58.148 56.400 0.019 0.000 0.810 68 E CB -0.459 29.278 29.700 0.061 0.000 0.738 68 E HN 0.555 nan 8.360 nan 0.000 0.467 69 H N -2.176 116.939 119.070 0.075 0.000 2.542 69 H HA 0.555 5.111 4.556 0.000 0.000 0.283 69 H C 0.374 175.709 175.328 0.013 0.000 1.059 69 H CA -0.393 55.716 56.048 0.102 0.000 1.162 69 H CB 0.032 29.853 29.762 0.099 0.000 1.539 69 H HN -0.037 nan 8.280 nan 0.000 0.543 70 M N 0.182 119.590 119.600 -0.319 0.000 2.520 70 M HA 0.588 5.068 4.480 0.000 0.000 0.283 70 M C -1.439 174.325 176.300 -0.893 0.000 1.237 70 M CA -0.317 54.759 55.300 -0.373 0.000 0.885 70 M CB 2.334 34.805 32.600 -0.216 0.000 1.727 70 M HN 0.447 nan 8.290 nan 0.000 0.468 71 G N 2.391 110.722 108.800 -0.781 0.000 2.489 71 G HA2 0.660 4.620 3.960 0.000 0.000 0.305 71 G HA3 0.660 4.620 3.960 0.000 0.000 0.305 71 G C -2.293 172.428 174.900 -0.299 0.000 1.311 71 G CA -0.350 44.246 45.100 -0.839 0.000 0.813 71 G HN 1.148 nan 8.290 nan 0.000 0.480 72 L N -2.159 118.982 121.223 -0.137 0.000 2.999 72 L HA 0.948 5.288 4.340 0.000 0.000 0.274 72 L C -0.411 176.483 176.870 0.040 0.000 1.044 72 L CA -0.620 54.207 54.840 -0.023 0.000 0.943 72 L CB 0.663 42.679 42.059 -0.071 0.000 1.522 72 L HN 1.556 nan 8.230 nan 0.000 0.400 73 S N 0.603 116.330 115.700 0.044 0.000 2.709 73 S HA 0.994 5.464 4.470 0.000 0.000 0.302 73 S C -0.717 173.911 174.600 0.047 0.000 1.127 73 S CA -0.435 57.796 58.200 0.051 0.000 0.905 73 S CB 2.263 65.496 63.200 0.055 0.000 1.151 73 S HN 1.328 nan 8.310 nan 0.000 0.510 74 L N -2.197 119.057 121.223 0.051 0.000 2.465 74 L HA 1.012 5.352 4.340 0.000 0.000 0.257 74 L C -0.846 176.064 176.870 0.066 0.000 0.988 74 L CA -1.202 53.676 54.840 0.064 0.000 0.827 74 L CB 1.643 43.734 42.059 0.053 0.000 1.397 74 L HN 0.983 nan 8.230 nan 0.000 0.410 75 A N 0.904 123.771 122.820 0.079 0.000 2.363 75 A HA 0.996 5.316 4.320 0.000 0.000 0.296 75 A C 0.260 177.888 177.584 0.074 0.000 1.237 75 A CA 0.295 52.372 52.037 0.067 0.000 0.773 75 A CB 0.358 19.395 19.000 0.062 0.000 1.153 75 A HN 1.933 nan 8.150 nan 0.000 0.473 76 G N 0.713 109.552 108.800 0.064 0.000 2.240 76 G HA2 0.142 4.102 3.960 0.000 0.000 0.199 76 G HA3 0.142 4.102 3.960 0.000 0.000 0.199 76 G C -0.960 173.976 174.900 0.060 0.000 1.342 76 G CA -0.643 44.496 45.100 0.065 0.000 1.145 76 G HN 0.950 nan 8.290 nan 0.000 0.477 77 L N 1.888 123.151 121.223 0.067 0.000 2.369 77 L HA 0.483 4.823 4.340 0.000 0.000 0.279 77 L C 2.058 178.965 176.870 0.060 0.000 1.108 77 L CA 0.094 54.969 54.840 0.058 0.000 0.852 77 L CB 1.006 43.100 42.059 0.059 0.000 1.169 77 L HN 0.933 nan 8.230 nan 0.000 0.452 78 A N 6.344 129.192 122.820 0.047 0.000 1.849 78 A HA -0.134 4.186 4.320 0.000 0.000 0.217 78 A C -0.269 177.342 177.584 0.044 0.000 1.202 78 A CA 1.722 53.784 52.037 0.042 0.000 0.629 78 A CB -1.579 17.441 19.000 0.033 0.000 0.834 78 A HN 0.659 nan 8.150 nan 0.000 0.447 79 P HA -0.208 nan 4.420 nan 0.000 0.212 79 P C 0.532 177.871 177.300 0.065 0.000 1.174 79 P CA 1.878 65.002 63.100 0.041 0.000 0.934 79 P CB -0.306 31.412 31.700 0.030 0.000 0.791 80 D N -0.937 119.516 120.400 0.087 0.000 2.133 80 D HA -0.218 4.422 4.640 0.000 0.000 0.192 80 D C 1.989 178.379 176.300 0.150 0.000 1.001 80 D CA 1.930 56.029 54.000 0.165 0.000 0.844 80 D CB -1.063 39.853 40.800 0.193 0.000 0.944 80 D HN 0.122 nan 8.370 nan 0.000 0.447 81 A N 0.728 123.603 122.820 0.091 0.000 1.851 81 A HA -0.247 4.073 4.320 0.000 0.000 0.216 81 A C 2.134 179.723 177.584 0.008 0.000 1.195 81 A CA 2.000 54.058 52.037 0.036 0.000 0.622 81 A CB -0.729 18.293 19.000 0.036 0.000 0.831 81 A HN 0.154 nan 8.150 nan 0.000 0.444 82 R N -0.265 120.249 120.500 0.024 0.000 2.140 82 R HA -0.180 4.160 4.340 0.000 0.000 0.250 82 R C 1.979 178.292 176.300 0.021 0.000 1.150 82 R CA 2.254 58.364 56.100 0.017 0.000 0.966 82 R CB -0.711 29.603 30.300 0.025 0.000 0.869 82 R HN 0.327 nan 8.270 nan 0.000 0.445 83 V N 1.553 121.494 119.914 0.046 0.000 2.233 83 V HA -0.293 3.827 4.120 0.000 0.000 0.247 83 V C 2.562 178.679 176.094 0.039 0.000 1.050 83 V CA 2.143 64.484 62.300 0.069 0.000 1.010 83 V CB -0.495 31.407 31.823 0.132 0.000 0.637 83 V HN 0.339 nan 8.190 nan 0.000 0.444 84 L N 0.785 121.986 121.223 -0.036 0.000 2.013 84 L HA -0.222 4.118 4.340 0.000 0.000 0.212 84 L C 2.764 179.565 176.870 -0.116 0.000 1.073 84 L CA 2.160 56.892 54.840 -0.180 0.000 0.753 84 L CB -0.902 40.952 42.059 -0.341 0.000 0.890 84 L HN 0.583 nan 8.230 nan 0.000 0.432 85 S N -0.681 114.963 115.700 -0.094 0.000 2.382 85 S HA -0.224 4.246 4.470 0.000 0.000 0.228 85 S C 1.886 176.471 174.600 -0.025 0.000 1.027 85 S CA 1.394 59.547 58.200 -0.077 0.000 0.991 85 S CB -0.633 62.526 63.200 -0.069 0.000 0.823 85 S HN 0.445 nan 8.310 nan 0.000 0.469 86 N N 0.736 119.439 118.700 0.005 0.000 2.058 86 N HA -0.188 4.552 4.740 0.000 0.000 0.191 86 N C 1.696 177.237 175.510 0.052 0.000 1.037 86 N CA 1.801 54.863 53.050 0.020 0.000 0.848 86 N CB -0.554 37.950 38.487 0.029 0.000 1.021 86 N HN 0.658 nan 8.380 nan 0.000 0.422 87 Y N 1.382 121.645 120.300 -0.061 0.000 2.114 87 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 87 Y C 2.508 178.366 175.900 -0.070 0.000 1.165 87 Y CA 1.504 59.567 58.100 -0.061 0.000 1.148 87 Y CB -0.548 37.869 38.460 -0.072 0.000 0.972 87 Y HN 0.072 nan 8.280 nan 0.000 0.504 88 L N 1.176 122.551 121.223 0.254 0.000 1.990 88 L HA -0.277 4.063 4.340 0.000 0.000 0.213 88 L C 2.486 179.356 176.870 -0.000 0.000 1.072 88 L CA 1.970 56.883 54.840 0.121 0.000 0.755 88 L CB -0.847 41.211 42.059 -0.001 0.000 0.889 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 R N -0.881 119.601 120.500 -0.031 0.000 2.119 89 R HA -0.241 4.099 4.340 0.000 0.000 0.246 89 R C 2.200 178.466 176.300 -0.057 0.000 1.146 89 R CA 2.080 58.146 56.100 -0.056 0.000 0.962 89 R CB -0.489 29.781 30.300 -0.051 0.000 0.863 89 R HN 0.635 nan 8.270 nan 0.000 0.442 90 Q N 0.260 120.009 119.800 -0.086 0.000 1.993 90 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 90 Q C 2.043 178.003 176.000 -0.066 0.000 0.984 90 Q CA 1.042 56.781 55.803 -0.107 0.000 0.837 90 Q CB -0.334 28.272 28.738 -0.221 0.000 0.902 90 Q HN 0.359 nan 8.270 nan 0.000 0.423 91 Q N 0.497 120.232 119.800 -0.109 0.000 2.197 91 Q HA -0.174 4.166 4.340 0.000 0.000 0.211 91 Q C 2.314 178.354 176.000 0.067 0.000 0.993 91 Q CA 1.528 57.326 55.803 -0.008 0.000 0.883 91 Q CB -0.950 27.788 28.738 0.001 0.000 0.916 91 Q HN 0.488 nan 8.270 nan 0.000 0.418 92 C N 0.402 119.718 119.300 0.027 0.000 2.466 92 C HA -0.027 4.433 4.460 0.000 0.000 0.278 92 C C 2.465 177.485 174.990 0.049 0.000 1.288 92 C CA 0.274 59.311 59.018 0.031 0.000 1.722 92 C CB -1.250 26.477 27.740 -0.022 0.000 2.017 92 C HN 0.594 nan 8.230 nan 0.000 0.488 93 N N -0.198 118.526 118.700 0.041 0.000 2.104 93 N HA -0.195 4.545 4.740 0.000 0.000 0.190 93 N C 1.799 177.380 175.510 0.118 0.000 1.024 93 N CA 1.421 54.503 53.050 0.053 0.000 0.853 93 N CB -0.254 38.249 38.487 0.026 0.000 1.008 93 N HN 0.592 nan 8.380 nan 0.000 0.424 94 Y N 1.933 122.229 120.300 -0.006 0.000 2.070 94 Y HA -0.222 4.328 4.550 0.000 0.000 0.280 94 Y C 2.934 178.888 175.900 0.090 0.000 1.148 94 Y CA 1.773 59.886 58.100 0.021 0.000 1.125 94 Y CB -1.178 37.286 38.460 0.006 0.000 0.975 94 Y HN 0.005 nan 8.280 nan 0.000 0.492 95 S N -0.660 115.055 115.700 0.025 0.000 2.359 95 S HA -0.237 4.233 4.470 0.000 0.000 0.223 95 S C 2.281 176.920 174.600 0.064 0.000 1.039 95 S CA 2.261 60.471 58.200 0.017 0.000 1.042 95 S CB -0.865 62.341 63.200 0.009 0.000 0.915 95 S HN 0.598 nan 8.310 nan 0.000 0.439 96 S N 1.883 117.614 115.700 0.052 0.000 2.359 96 S HA -0.056 4.414 4.470 0.000 0.000 0.224 96 S C 1.871 176.484 174.600 0.022 0.000 1.035 96 S CA 1.712 59.939 58.200 0.045 0.000 1.018 96 S CB -0.718 62.507 63.200 0.042 0.000 0.876 96 S HN 0.487 nan 8.310 nan 0.000 0.448 97 L N 0.989 122.220 121.223 0.013 0.000 1.961 97 L HA -0.102 4.238 4.340 0.000 0.000 0.210 97 L C 2.465 179.292 176.870 -0.071 0.000 1.072 97 L CA 1.068 55.902 54.840 -0.010 0.000 0.749 97 L CB -0.944 41.126 42.059 0.019 0.000 0.889 97 L HN 0.191 nan 8.230 nan 0.000 0.432 98 V N -0.540 119.293 119.914 -0.135 0.000 2.220 98 V HA -0.306 3.814 4.120 0.000 0.000 0.246 98 V C 2.064 177.871 176.094 -0.478 0.000 1.049 98 V CA 2.178 64.261 62.300 -0.362 0.000 1.003 98 V CB -0.684 30.780 31.823 -0.598 0.000 0.634 98 V HN 0.247 nan 8.190 nan 0.000 0.444 99 F N -0.966 118.893 119.950 -0.151 0.000 2.656 99 F HA 0.300 4.827 4.527 0.000 0.000 0.291 99 F C 1.356 177.113 175.800 -0.072 0.000 1.122 99 F CA 0.530 58.463 58.000 -0.111 0.000 1.427 99 F CB -0.213 38.709 39.000 -0.131 0.000 1.125 99 F HN 0.216 nan 8.300 nan 0.000 0.583 100 N N 1.488 120.243 118.700 0.092 0.000 2.771 100 N HA -0.218 4.522 4.740 0.000 0.000 0.249 100 N C -0.325 175.222 175.510 0.061 0.000 1.069 100 N CA 0.165 53.246 53.050 0.053 0.000 0.688 100 N CB -0.511 37.991 38.487 0.025 0.000 0.928 100 N HN 0.464 nan 8.380 nan 0.000 0.551 101 R N 0.516 121.055 120.500 0.064 0.000 2.651 101 R HA 0.377 4.717 4.340 0.000 0.000 0.278 101 R C -1.295 175.019 176.300 0.023 0.000 1.010 101 R CA -0.894 55.222 56.100 0.027 0.000 0.896 101 R CB 1.165 31.465 30.300 -0.000 0.000 1.211 101 R HN -0.021 nan 8.270 nan 0.000 0.456 102 K N 3.180 123.585 120.400 0.008 0.000 2.312 102 K HA 0.138 4.458 4.320 0.000 0.000 0.287 102 K C -0.267 176.303 176.600 -0.051 0.000 1.062 102 K CA -0.720 55.592 56.287 0.041 0.000 0.934 102 K CB 0.808 33.325 32.500 0.028 0.000 1.027 102 K HN 0.378 nan 8.250 nan 0.000 0.478 103 L N 3.338 124.605 121.223 0.072 0.000 2.737 103 L HA -0.137 4.203 4.340 0.000 0.000 0.279 103 L C -0.024 176.769 176.870 -0.128 0.000 1.200 103 L CA 0.849 55.688 54.840 -0.002 0.000 0.952 103 L CB -0.392 41.716 42.059 0.081 0.000 1.240 103 L HN 0.721 nan 8.230 nan 0.000 0.486 104 A N 4.847 127.557 122.820 -0.183 0.000 2.450 104 A HA 0.353 4.673 4.320 0.000 0.000 0.255 104 A C 1.308 178.729 177.584 -0.272 0.000 1.096 104 A CA -0.152 51.726 52.037 -0.264 0.000 0.778 104 A CB 0.391 19.236 19.000 -0.258 0.000 1.031 104 A HN 0.735 nan 8.150 nan 0.000 0.494 105 V N 2.772 122.480 119.914 -0.343 0.000 2.332 105 V HA -0.258 3.862 4.120 0.000 0.000 0.248 105 V C 2.254 178.171 176.094 -0.296 0.000 1.055 105 V CA 2.413 64.544 62.300 -0.282 0.000 1.038 105 V CB -1.301 30.366 31.823 -0.260 0.000 0.651 105 V HN 1.024 nan 8.190 nan 0.000 0.450 106 E N 0.113 120.084 120.200 -0.381 0.000 2.048 106 E HA -0.283 4.067 4.350 0.000 0.000 0.202 106 E C 2.542 178.747 176.600 -0.658 0.000 1.021 106 E CA 1.815 57.988 56.400 -0.378 0.000 0.825 106 E CB -0.238 29.264 29.700 -0.330 0.000 0.756 106 E HN 0.492 nan 8.360 nan 0.000 0.454 107 R N -0.200 119.900 120.500 -0.667 0.000 2.127 107 R HA -0.130 4.210 4.340 0.000 0.000 0.238 107 R C 2.278 178.422 176.300 -0.261 0.000 1.134 107 R CA 0.961 56.696 56.100 -0.608 0.000 0.975 107 R CB -0.271 29.852 30.300 -0.294 0.000 0.865 107 R HN 0.146 nan 8.270 nan 0.000 0.447 108 A N 0.451 123.156 122.820 -0.192 0.000 1.969 108 A HA -0.057 4.263 4.320 0.000 0.000 0.218 108 A C 2.300 179.848 177.584 -0.061 0.000 1.169 108 A CA 1.663 53.647 52.037 -0.087 0.000 0.635 108 A CB -0.687 18.264 19.000 -0.082 0.000 0.810 108 A HN 0.454 nan 8.150 nan 0.000 0.445 109 G N -1.374 107.382 108.800 -0.073 0.000 2.394 109 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 109 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 109 G C 1.388 176.364 174.900 0.126 0.000 1.165 109 G CA 1.001 46.116 45.100 0.025 0.000 0.784 109 G HN 0.561 nan 8.290 nan 0.000 0.535 110 H N 0.853 119.920 119.070 -0.006 0.000 2.265 110 H HA -0.075 4.481 4.556 0.000 0.000 0.293 110 H C 2.705 178.033 175.328 0.000 0.000 1.089 110 H CA 1.296 57.344 56.048 -0.001 0.000 1.244 110 H CB -0.872 28.887 29.762 -0.005 0.000 1.355 110 H HN 0.231 nan 8.280 nan 0.000 0.485 111 L N -0.155 121.161 121.223 0.154 0.000 2.079 111 L HA -0.188 4.152 4.340 0.000 0.000 0.210 111 L C 2.275 179.120 176.870 -0.041 0.000 1.081 111 L CA 0.957 55.853 54.840 0.093 0.000 0.752 111 L CB -0.443 41.715 42.059 0.164 0.000 0.896 111 L HN 0.188 nan 8.230 nan 0.000 0.433 112 L N -1.702 119.481 121.223 -0.067 0.000 2.554 112 L HA -0.125 4.215 4.340 0.000 0.000 0.226 112 L C 2.446 179.305 176.870 -0.018 0.000 1.137 112 L CA -0.003 54.729 54.840 -0.180 0.000 0.863 112 L CB -0.161 41.740 42.059 -0.264 0.000 0.985 112 L HN 0.400 nan 8.230 nan 0.000 0.451 113 C N -0.090 119.235 119.300 0.043 0.000 2.668 113 C HA -0.041 4.420 4.460 0.000 0.000 0.283 113 C C 2.414 177.411 174.990 0.012 0.000 1.317 113 C CA 0.389 59.447 59.018 0.067 0.000 1.696 113 C CB -0.283 27.494 27.740 0.062 0.000 2.138 113 C HN 0.498 nan 8.230 nan 0.000 0.520 114 D N 0.841 121.242 120.400 0.002 0.000 2.271 114 D HA -0.137 4.503 4.640 0.000 0.000 0.207 114 D C 2.043 178.325 176.300 -0.031 0.000 0.983 114 D CA 0.996 54.993 54.000 -0.004 0.000 0.878 114 D CB -0.319 40.490 40.800 0.015 0.000 0.920 114 D HN 0.488 nan 8.370 nan 0.000 0.479 115 K N 1.319 121.653 120.400 -0.110 0.000 1.991 115 K HA 0.048 4.368 4.320 0.000 0.000 0.208 115 K C 1.967 178.504 176.600 -0.105 0.000 1.038 115 K CA 1.082 57.246 56.287 -0.205 0.000 0.943 115 K CB -0.602 31.569 32.500 -0.548 0.000 0.736 115 K HN -0.015 nan 8.250 nan 0.000 0.440 116 A N 2.118 124.851 122.820 -0.145 0.000 2.131 116 A HA -0.175 4.145 4.320 0.000 0.000 0.220 116 A C 2.086 179.742 177.584 0.120 0.000 1.158 116 A CA 1.398 53.439 52.037 0.006 0.000 0.665 116 A CB -0.424 18.579 19.000 0.005 0.000 0.795 116 A HN 0.452 nan 8.150 nan 0.000 0.460 117 Q N 0.515 120.344 119.800 0.048 0.000 2.002 117 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 117 Q C 1.773 177.801 176.000 0.046 0.000 0.988 117 Q CA 2.219 58.044 55.803 0.036 0.000 0.843 117 Q CB -0.351 28.396 28.738 0.016 0.000 0.908 117 Q HN 0.501 nan 8.270 nan 0.000 0.420 118 K N 1.005 121.435 120.400 0.050 0.000 2.127 118 K HA -0.151 4.169 4.320 0.000 0.000 0.212 118 K C 1.729 178.353 176.600 0.040 0.000 1.050 118 K CA 1.760 58.075 56.287 0.046 0.000 0.929 118 K CB -0.479 32.053 32.500 0.054 0.000 0.715 118 K HN 0.392 nan 8.250 nan 0.000 0.457 119 N N -0.280 118.462 118.700 0.070 0.000 2.573 119 N HA -0.089 4.651 4.740 0.000 0.000 0.187 119 N C 1.065 176.562 175.510 -0.021 0.000 1.107 119 N CA 1.457 54.517 53.050 0.016 0.000 0.918 119 N CB 0.067 38.564 38.487 0.017 0.000 0.966 119 N HN 0.486 nan 8.380 nan 0.000 0.448 120 T N -3.113 111.434 114.554 -0.013 0.000 3.044 120 T HA 0.094 4.444 4.350 0.000 0.000 0.250 120 T C 1.571 176.228 174.700 -0.072 0.000 1.081 120 T CA 0.183 62.250 62.100 -0.056 0.000 1.040 120 T CB 0.503 69.338 68.868 -0.054 0.000 0.962 120 T HN 0.021 nan 8.240 nan 0.000 0.506 121 Q N 0.232 120.011 119.800 -0.035 0.000 2.350 121 Q HA 0.358 4.698 4.340 0.000 0.000 0.225 121 Q C -0.116 175.884 176.000 -0.001 0.000 0.878 121 Q CA -0.051 55.738 55.803 -0.022 0.000 0.935 121 Q CB 0.802 29.540 28.738 -0.000 0.000 1.099 121 Q HN 0.375 nan 8.270 nan 0.000 0.527 122 S N -0.133 115.568 115.700 0.002 0.000 2.537 122 S HA 0.284 4.754 4.470 0.000 0.000 0.301 122 S C -1.084 173.538 174.600 0.037 0.000 1.092 122 S CA -0.655 57.563 58.200 0.031 0.000 1.048 122 S CB 0.952 64.167 63.200 0.025 0.000 1.053 122 S HN 0.260 nan 8.310 nan 0.000 0.501 123 Y N 1.757 122.036 120.300 -0.034 0.000 2.330 123 Y HA 0.469 5.019 4.550 0.000 0.000 0.341 123 Y C 1.332 177.211 175.900 -0.034 0.000 1.278 123 Y CA 1.554 59.631 58.100 -0.037 0.000 1.453 123 Y CB 0.057 38.499 38.460 -0.030 0.000 1.342 123 Y HN 0.873 nan 8.280 nan 0.000 0.590 124 G N 1.408 109.504 108.800 -1.172 0.000 3.079 124 G HA2 -0.272 3.688 3.960 0.000 0.000 0.214 124 G HA3 -0.272 3.688 3.960 0.000 0.000 0.214 124 G C 0.669 175.313 174.900 -0.426 0.000 1.335 124 G CA 0.163 44.789 45.100 -0.790 0.000 0.822 124 G HN 1.310 nan 8.290 nan 0.000 0.545 125 G N 0.432 109.065 108.800 -0.278 0.000 2.494 125 G HA2 0.705 4.665 3.960 0.000 0.000 0.270 125 G HA3 0.705 4.665 3.960 0.000 0.000 0.270 125 G C 0.177 174.956 174.900 -0.202 0.000 1.423 125 G CA 0.570 45.544 45.100 -0.209 0.000 1.055 125 G HN 1.397 nan 8.290 nan 0.000 0.536 126 R N -1.173 119.214 120.500 -0.188 0.000 2.781 126 R HA 0.632 4.972 4.340 0.000 0.000 0.269 126 R C -3.038 173.141 176.300 -0.201 0.000 1.025 126 R CA -1.502 54.500 56.100 -0.163 0.000 0.914 126 R CB 1.695 31.913 30.300 -0.137 0.000 1.236 126 R HN 0.425 nan 8.270 nan 0.000 0.465 127 P HA 0.219 nan 4.420 nan 0.000 0.283 127 P C -1.135 176.091 177.300 -0.124 0.000 1.271 127 P CA -0.640 62.392 63.100 -0.113 0.000 0.841 127 P CB 0.619 32.311 31.700 -0.014 0.000 1.122 128 Y N -0.429 119.885 120.300 0.023 0.000 2.544 128 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 128 Y C 1.819 177.753 175.900 0.057 0.000 1.136 128 Y CA 0.351 58.483 58.100 0.054 0.000 1.417 128 Y CB -0.055 38.471 38.460 0.111 0.000 1.229 128 Y HN 0.394 nan 8.280 nan 0.000 0.532 129 G N 2.991 111.888 108.800 0.162 0.000 3.515 129 G HA2 0.447 4.407 3.960 0.000 0.000 0.288 129 G HA3 0.447 4.407 3.960 0.000 0.000 0.288 129 G C -1.206 173.779 174.900 0.142 0.000 1.012 129 G CA -0.274 44.898 45.100 0.120 0.000 1.689 129 G HN 0.571 nan 8.290 nan 0.000 0.572 130 V N 0.433 120.456 119.914 0.181 0.000 2.946 130 V HA 0.686 4.806 4.120 0.000 0.000 0.258 130 V C -0.268 175.992 176.094 0.277 0.000 1.726 130 V CA -0.085 62.327 62.300 0.187 0.000 0.940 130 V CB 1.666 33.592 31.823 0.171 0.000 1.309 130 V HN 0.855 nan 8.190 nan 0.000 0.458 131 G N 4.499 113.431 108.800 0.220 0.000 2.473 131 G HA2 0.835 4.795 3.960 0.000 0.000 0.321 131 G HA3 0.835 4.795 3.960 0.000 0.000 0.321 131 G C -1.574 173.516 174.900 0.316 0.000 1.200 131 G CA -0.782 44.484 45.100 0.278 0.000 0.963 131 G HN 0.924 nan 8.290 nan 0.000 0.483 132 L N 0.134 121.640 121.223 0.471 0.000 2.409 132 L HA 0.550 4.891 4.340 0.000 0.000 0.262 132 L C -0.694 176.285 176.870 0.182 0.000 0.992 132 L CA -0.824 54.152 54.840 0.226 0.000 0.817 132 L CB 2.456 44.541 42.059 0.043 0.000 1.350 132 L HN 0.207 nan 8.230 nan 0.000 0.411 133 L N 3.095 124.378 121.223 0.101 0.000 2.313 133 L HA 0.582 4.922 4.340 0.000 0.000 0.283 133 L C -0.938 175.966 176.870 0.056 0.000 1.013 133 L CA -0.555 54.336 54.840 0.084 0.000 0.816 133 L CB 1.920 44.022 42.059 0.072 0.000 1.236 133 L HN 0.387 nan 8.230 nan 0.000 0.419 134 I N 4.232 124.833 120.570 0.051 0.000 2.603 134 I HA 0.546 4.716 4.170 0.000 0.000 0.300 134 I C -0.119 176.031 176.117 0.055 0.000 1.017 134 I CA -0.450 60.862 61.300 0.020 0.000 1.098 134 I CB 2.063 40.057 38.000 -0.009 0.000 1.279 134 I HN 0.406 nan 8.210 nan 0.000 0.437 135 I N 0.670 121.274 120.570 0.056 0.000 2.865 135 I HA 1.054 5.224 4.170 0.000 0.000 0.302 135 I C -0.335 175.857 176.117 0.124 0.000 1.140 135 I CA -0.436 60.938 61.300 0.124 0.000 1.021 135 I CB 2.339 40.454 38.000 0.191 0.000 1.233 135 I HN 0.654 nan 8.210 nan 0.000 0.427 136 G N 2.435 111.349 108.800 0.191 0.000 2.506 136 G HA2 0.502 4.462 3.960 0.000 0.000 0.292 136 G HA3 0.502 4.462 3.960 0.000 0.000 0.292 136 G C -2.660 172.414 174.900 0.289 0.000 1.425 136 G CA -0.613 44.626 45.100 0.231 0.000 0.788 136 G HN 0.790 nan 8.290 nan 0.000 0.490 137 Y N 1.709 122.075 120.300 0.110 0.000 2.475 137 Y HA 0.409 4.959 4.550 0.000 0.000 0.343 137 Y C -0.229 175.642 175.900 -0.049 0.000 1.068 137 Y CA -0.810 57.330 58.100 0.066 0.000 1.307 137 Y CB 0.734 39.234 38.460 0.067 0.000 1.097 137 Y HN 0.786 nan 8.280 nan 0.000 0.530 138 D N 1.968 122.162 120.400 -0.343 0.000 2.387 138 D HA 0.235 4.875 4.640 0.000 0.000 0.264 138 D C 0.597 176.675 176.300 -0.370 0.000 1.216 138 D CA -0.007 53.779 54.000 -0.358 0.000 1.138 138 D CB 0.603 41.205 40.800 -0.331 0.000 1.176 138 D HN 0.320 nan 8.370 nan 0.000 0.522 139 K N -0.889 119.368 120.400 -0.238 0.000 2.361 139 K HA 0.157 4.477 4.320 0.000 0.000 0.194 139 K C 0.695 177.208 176.600 -0.144 0.000 1.032 139 K CA 0.283 56.466 56.287 -0.174 0.000 1.048 139 K CB 0.360 32.793 32.500 -0.112 0.000 0.842 139 K HN 0.317 nan 8.250 nan 0.000 0.526 140 S N 0.246 115.894 115.700 -0.088 0.000 2.552 140 S HA 0.346 4.816 4.470 0.000 0.000 0.246 140 S C 0.861 175.387 174.600 -0.123 0.000 1.019 140 S CA -0.302 57.894 58.200 -0.007 0.000 1.045 140 S CB 0.115 63.408 63.200 0.156 0.000 0.784 140 S HN 0.411 nan 8.310 nan 0.000 0.453 141 G N 1.855 110.457 108.800 -0.330 0.000 2.564 141 G HA2 -0.045 3.915 3.960 0.000 0.000 0.273 141 G HA3 -0.045 3.915 3.960 0.000 0.000 0.273 141 G C 0.275 174.906 174.900 -0.448 0.000 1.242 141 G CA -0.353 44.428 45.100 -0.532 0.000 0.951 141 G HN 1.440 nan 8.290 nan 0.000 0.564 142 A N 0.002 122.747 122.820 -0.125 0.000 2.386 142 A HA 0.652 4.972 4.320 0.000 0.000 0.246 142 A C 0.354 177.811 177.584 -0.211 0.000 1.089 142 A CA 0.994 53.068 52.037 0.062 0.000 0.790 142 A CB 0.215 19.316 19.000 0.169 0.000 1.042 142 A HN 1.241 nan 8.150 nan 0.000 0.497 143 H N -1.021 118.084 119.070 0.059 0.000 3.068 143 H HA 0.539 5.095 4.556 0.000 0.000 0.342 143 H C -1.652 173.706 175.328 0.051 0.000 1.284 143 H CA -0.522 55.541 56.048 0.025 0.000 1.181 143 H CB 1.532 31.279 29.762 -0.025 0.000 1.898 143 H HN 0.717 nan 8.280 nan 0.000 0.540 144 L N 2.417 123.736 121.223 0.161 0.000 2.493 144 L HA 0.460 4.801 4.340 0.000 0.000 0.265 144 L C -1.960 174.960 176.870 0.083 0.000 0.954 144 L CA -0.795 54.113 54.840 0.115 0.000 0.844 144 L CB 1.602 43.727 42.059 0.110 0.000 1.302 144 L HN 0.296 nan 8.230 nan 0.000 0.405 145 L N 3.942 125.210 121.223 0.074 0.000 2.362 145 L HA 0.608 4.948 4.340 0.000 0.000 0.271 145 L C -0.322 176.603 176.870 0.091 0.000 1.002 145 L CA -0.281 54.602 54.840 0.072 0.000 0.818 145 L CB 1.758 43.853 42.059 0.061 0.000 1.298 145 L HN 0.492 nan 8.230 nan 0.000 0.420 146 E N 2.288 122.544 120.200 0.092 0.000 2.113 146 E HA 0.314 4.664 4.350 0.000 0.000 0.273 146 E C -1.766 174.912 176.600 0.131 0.000 0.924 146 E CA -0.366 56.093 56.400 0.098 0.000 0.764 146 E CB 1.442 31.178 29.700 0.059 0.000 1.104 146 E HN 0.370 nan 8.360 nan 0.000 0.406 147 F N 4.038 123.988 119.950 -0.000 0.000 2.520 147 F HA 0.435 4.962 4.527 0.000 0.000 0.322 147 F C -0.915 174.880 175.800 -0.008 0.000 1.103 147 F CA -0.598 57.395 58.000 -0.013 0.000 0.926 147 F CB 1.294 40.275 39.000 -0.033 0.000 1.154 147 F HN 0.145 nan 8.300 nan 0.000 0.453 148 Q N 5.872 124.971 119.800 -1.169 0.000 2.387 148 Q HA 0.367 4.707 4.340 0.000 0.000 0.273 148 Q C -2.285 172.977 176.000 -1.230 0.000 1.089 148 Q CA -2.254 52.970 55.803 -0.965 0.000 0.824 148 Q CB 1.848 30.345 28.738 -0.401 0.000 1.367 148 Q HN 0.395 nan 8.270 nan 0.000 0.443 149 P HA -0.134 nan 4.420 nan 0.000 0.221 149 P C 0.806 178.030 177.300 -0.126 0.000 1.145 149 P CA 1.295 64.275 63.100 -0.200 0.000 0.795 149 P CB 0.262 31.960 31.700 -0.003 0.000 0.775 150 S N -1.778 113.813 115.700 -0.181 0.000 2.653 150 S HA 0.155 4.625 4.470 0.000 0.000 0.233 150 S C 1.636 176.176 174.600 -0.099 0.000 0.970 150 S CA 0.490 58.625 58.200 -0.108 0.000 0.947 150 S CB -1.492 61.650 63.200 -0.096 0.000 0.771 150 S HN 0.301 nan 8.310 nan 0.000 0.538 151 G N 1.541 110.259 108.800 -0.136 0.000 2.160 151 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 151 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 151 G C -0.321 174.550 174.900 -0.048 0.000 1.008 151 G CA -0.100 44.972 45.100 -0.046 0.000 0.724 151 G HN 0.563 nan 8.290 nan 0.000 0.514 152 N N 0.224 118.849 118.700 -0.124 0.000 2.457 152 N HA 0.467 5.207 4.740 0.000 0.000 0.250 152 N C -0.222 175.263 175.510 -0.042 0.000 0.982 152 N CA -0.088 52.922 53.050 -0.067 0.000 0.941 152 N CB 2.038 40.480 38.487 -0.074 0.000 1.120 152 N HN 0.130 nan 8.380 nan 0.000 0.505 153 V N 1.665 121.604 119.914 0.041 0.000 2.448 153 V HA 0.508 4.628 4.120 0.000 0.000 0.295 153 V C 0.227 176.359 176.094 0.063 0.000 1.025 153 V CA -0.715 61.640 62.300 0.091 0.000 0.859 153 V CB 1.428 33.344 31.823 0.155 0.000 0.988 153 V HN 0.604 nan 8.190 nan 0.000 0.431 154 T N 1.116 115.701 114.554 0.052 0.000 2.863 154 T HA 0.598 4.948 4.350 0.000 0.000 0.285 154 T C -0.574 174.145 174.700 0.033 0.000 1.009 154 T CA -0.698 61.423 62.100 0.035 0.000 0.989 154 T CB 2.230 71.111 68.868 0.021 0.000 1.004 154 T HN 0.755 nan 8.240 nan 0.000 0.455 155 E N 2.150 122.358 120.200 0.014 0.000 2.130 155 E HA 0.461 4.811 4.350 0.000 0.000 0.284 155 E C -1.008 175.557 176.600 -0.057 0.000 1.018 155 E CA -0.625 55.773 56.400 -0.003 0.000 0.817 155 E CB 0.282 29.982 29.700 -0.001 0.000 1.078 155 E HN 0.372 nan 8.360 nan 0.000 0.396 156 L N 3.963 125.162 121.223 -0.040 0.000 2.343 156 L HA 0.322 4.662 4.340 0.000 0.000 0.264 156 L C -0.033 176.797 176.870 -0.067 0.000 1.050 156 L CA -0.511 54.298 54.840 -0.052 0.000 0.956 156 L CB 0.050 42.140 42.059 0.053 0.000 1.576 156 L HN 0.628 nan 8.230 nan 0.000 0.521 157 Y N -0.758 119.612 120.300 0.117 0.000 2.444 157 Y HA 0.631 5.181 4.550 0.000 0.000 0.252 157 Y C 0.750 176.757 175.900 0.178 0.000 1.091 157 Y CA -0.052 58.147 58.100 0.165 0.000 1.276 157 Y CB 0.902 39.482 38.460 0.199 0.000 1.170 157 Y HN 0.545 nan 8.280 nan 0.000 0.517 158 G N -1.381 107.582 108.800 0.272 0.000 2.325 158 G HA2 0.436 4.396 3.960 0.000 0.000 0.297 158 G HA3 0.436 4.396 3.960 0.000 0.000 0.297 158 G C -1.153 173.828 174.900 0.135 0.000 1.448 158 G CA 0.007 45.199 45.100 0.155 0.000 0.838 158 G HN 0.006 nan 8.290 nan 0.000 0.579 159 T N -1.975 112.630 114.554 0.084 0.000 2.678 159 T HA 0.719 5.069 4.350 0.000 0.000 0.298 159 T C -1.497 173.233 174.700 0.050 0.000 1.875 159 T CA 0.806 62.953 62.100 0.079 0.000 0.981 159 T CB 0.558 69.474 68.868 0.079 0.000 1.953 159 T HN 2.552 nan 8.240 nan 0.000 0.510 160 A N 1.157 124.007 122.820 0.050 0.000 2.556 160 A HA 0.963 5.283 4.320 0.000 0.000 0.294 160 A C -1.102 176.507 177.584 0.041 0.000 1.091 160 A CA -0.674 51.386 52.037 0.037 0.000 0.704 160 A CB 1.174 20.192 19.000 0.029 0.000 1.300 160 A HN 1.422 nan 8.150 nan 0.000 0.406 161 I N -1.946 118.646 120.570 0.038 0.000 2.994 161 I HA 0.942 5.113 4.170 0.000 0.000 0.306 161 I C 0.215 176.354 176.117 0.035 0.000 1.195 161 I CA -0.478 60.846 61.300 0.039 0.000 1.001 161 I CB 2.016 40.045 38.000 0.048 0.000 1.244 161 I HN 1.921 nan 8.210 nan 0.000 0.437 162 G N 1.915 110.735 108.800 0.034 0.000 2.422 162 G HA2 0.388 4.348 3.960 0.000 0.000 0.607 162 G HA3 0.388 4.348 3.960 0.000 0.000 0.607 162 G C -0.717 174.199 174.900 0.027 0.000 1.270 162 G CA -0.399 44.720 45.100 0.032 0.000 0.992 162 G HN 1.484 nan 8.290 nan 0.000 0.499 163 A N -0.317 122.518 122.820 0.025 0.000 2.492 163 A HA 0.662 4.982 4.320 0.000 0.000 0.254 163 A C 1.352 178.949 177.584 0.021 0.000 1.091 163 A CA 1.391 53.441 52.037 0.021 0.000 0.768 163 A CB -0.246 18.766 19.000 0.020 0.000 1.028 163 A HN 2.068 nan 8.150 nan 0.000 0.498 164 R N 0.877 121.389 120.500 0.020 0.000 3.651 164 R HA -0.192 4.148 4.340 0.000 0.000 0.292 164 R C 1.316 177.630 176.300 0.024 0.000 1.161 164 R CA 1.066 57.179 56.100 0.021 0.000 0.787 164 R CB -2.695 27.617 30.300 0.019 0.000 1.249 164 R HN 1.058 nan 8.270 nan 0.000 0.476 165 S N -1.330 114.385 115.700 0.026 0.000 2.447 165 S HA -0.234 4.236 4.470 0.000 0.000 0.233 165 S C 1.706 176.328 174.600 0.036 0.000 1.006 165 S CA 0.876 59.093 58.200 0.028 0.000 0.957 165 S CB 0.021 63.239 63.200 0.031 0.000 0.773 165 S HN 0.392 nan 8.310 nan 0.000 0.507 166 Q N 2.581 122.403 119.800 0.037 0.000 1.967 166 Q HA -0.053 4.287 4.340 0.000 0.000 0.210 166 Q C 2.290 178.325 176.000 0.057 0.000 1.005 166 Q CA 2.351 58.181 55.803 0.045 0.000 0.862 166 Q CB -1.567 27.194 28.738 0.039 0.000 0.939 166 Q HN 0.546 nan 8.270 nan 0.000 0.417 167 G N -0.367 108.466 108.800 0.054 0.000 2.626 167 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 167 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 167 G C 1.377 176.335 174.900 0.098 0.000 1.095 167 G CA 1.613 46.755 45.100 0.070 0.000 0.738 167 G HN 0.587 nan 8.290 nan 0.000 0.600 168 A N 0.105 122.968 122.820 0.071 0.000 1.903 168 A HA 0.234 4.554 4.320 0.000 0.000 0.213 168 A C 2.213 179.875 177.584 0.131 0.000 1.185 168 A CA 1.663 53.741 52.037 0.070 0.000 0.628 168 A CB -0.252 18.750 19.000 0.004 0.000 0.830 168 A HN 0.318 nan 8.150 nan 0.000 0.446 169 K N -0.170 120.292 120.400 0.103 0.000 2.113 169 K HA -0.181 4.139 4.320 0.000 0.000 0.208 169 K C 2.217 178.899 176.600 0.137 0.000 1.047 169 K CA 2.162 58.516 56.287 0.112 0.000 0.928 169 K CB -0.271 32.278 32.500 0.083 0.000 0.716 169 K HN 0.763 nan 8.250 nan 0.000 0.446 170 T N -1.961 112.672 114.554 0.132 0.000 2.770 170 T HA -0.180 4.170 4.350 0.000 0.000 0.258 170 T C 1.833 176.631 174.700 0.164 0.000 1.039 170 T CA 0.982 63.155 62.100 0.122 0.000 1.143 170 T CB -0.854 68.070 68.868 0.094 0.000 0.866 170 T HN 0.334 nan 8.240 nan 0.000 0.428 171 Y N 2.227 122.565 120.300 0.062 0.000 2.139 171 Y HA -0.172 4.378 4.550 0.000 0.000 0.282 171 Y C 2.100 178.068 175.900 0.113 0.000 1.179 171 Y CA 1.361 59.504 58.100 0.072 0.000 1.161 171 Y CB -0.458 38.040 38.460 0.064 0.000 0.970 171 Y HN 0.147 nan 8.280 nan 0.000 0.511 172 L N -0.078 121.430 121.223 0.475 0.000 2.027 172 L HA -0.199 4.141 4.340 0.000 0.000 0.206 172 L C 2.511 179.558 176.870 0.295 0.000 1.074 172 L CA 1.725 56.846 54.840 0.468 0.000 0.745 172 L CB -0.696 41.571 42.059 0.346 0.000 0.898 172 L HN 0.188 nan 8.230 nan 0.000 0.433 173 E N 0.444 120.755 120.200 0.185 0.000 2.114 173 E HA -0.249 4.101 4.350 0.000 0.000 0.199 173 E C 2.194 178.807 176.600 0.021 0.000 1.008 173 E CA 1.631 58.091 56.400 0.099 0.000 0.810 173 E CB 0.104 29.852 29.700 0.080 0.000 0.739 173 E HN 0.306 nan 8.360 nan 0.000 0.456 174 R N -0.892 119.604 120.500 -0.006 0.000 2.052 174 R HA 0.005 4.345 4.340 0.000 0.000 0.224 174 R C 2.550 178.767 176.300 -0.139 0.000 1.165 174 R CA 1.617 57.667 56.100 -0.083 0.000 0.939 174 R CB -1.022 29.211 30.300 -0.113 0.000 0.834 174 R HN 0.315 nan 8.270 nan 0.000 0.435 175 T N 1.026 115.482 114.554 -0.164 0.000 3.219 175 T HA -0.066 4.284 4.350 0.000 0.000 0.264 175 T C 1.663 176.165 174.700 -0.331 0.000 1.178 175 T CA 0.404 62.407 62.100 -0.161 0.000 1.057 175 T CB -0.290 68.524 68.868 -0.090 0.000 0.919 175 T HN 0.046 nan 8.240 nan 0.000 0.545 176 L N 2.658 123.618 121.223 -0.438 0.000 1.933 176 L HA -0.104 4.236 4.340 0.000 0.000 0.220 176 L C 1.760 178.111 176.870 -0.865 0.000 1.078 176 L CA 2.236 56.531 54.840 -0.908 0.000 0.773 176 L CB -1.486 40.315 42.059 -0.430 0.000 0.890 176 L HN 0.240 nan 8.230 nan 0.000 0.434 177 D N -0.916 119.208 120.400 -0.460 0.000 2.276 177 D HA -0.232 4.408 4.640 0.000 0.000 0.200 177 D C 1.837 177.963 176.300 -0.291 0.000 1.004 177 D CA 1.914 55.719 54.000 -0.324 0.000 0.898 177 D CB -0.253 40.425 40.800 -0.203 0.000 0.906 177 D HN 0.541 nan 8.370 nan 0.000 0.457 178 T N 0.146 114.517 114.554 -0.305 0.000 2.671 178 T HA -0.089 4.261 4.350 0.000 0.000 0.250 178 T C 1.747 176.390 174.700 -0.095 0.000 1.068 178 T CA 1.108 63.113 62.100 -0.159 0.000 1.177 178 T CB -0.660 68.163 68.868 -0.075 0.000 0.876 178 T HN 0.304 nan 8.240 nan 0.000 0.405 179 F N 2.024 121.971 119.950 -0.005 0.000 2.202 179 F HA 0.028 4.555 4.527 0.000 0.000 0.301 179 F C 1.969 177.768 175.800 -0.001 0.000 1.082 179 F CA -0.048 57.960 58.000 0.013 0.000 1.313 179 F CB -1.386 37.641 39.000 0.044 0.000 1.024 179 F HN 0.067 nan 8.300 nan 0.000 0.495 180 I N 0.792 121.400 120.570 0.063 0.000 2.657 180 I HA -0.172 3.998 4.170 0.000 0.000 0.261 180 I C 1.816 177.960 176.117 0.045 0.000 1.212 180 I CA 1.269 62.609 61.300 0.066 0.000 1.453 180 I CB -0.756 37.080 38.000 -0.274 0.000 1.092 180 I HN 0.173 nan 8.210 nan 0.000 0.452 181 K N 0.074 120.487 120.400 0.022 0.000 2.374 181 K HA 0.262 4.582 4.320 0.000 0.000 0.196 181 K C 0.448 177.088 176.600 0.068 0.000 1.023 181 K CA -0.002 56.301 56.287 0.026 0.000 1.103 181 K CB 0.249 32.741 32.500 -0.014 0.000 0.848 181 K HN 0.292 nan 8.250 nan 0.000 0.528 182 I N 3.264 123.905 120.570 0.117 0.000 2.270 182 I HA 0.012 4.182 4.170 0.000 0.000 0.300 182 I C -0.646 175.550 176.117 0.130 0.000 1.186 182 I CA 0.344 61.715 61.300 0.119 0.000 1.431 182 I CB -0.175 37.908 38.000 0.139 0.000 1.485 182 I HN -0.135 nan 8.210 nan 0.000 0.650 183 D N 4.748 125.214 120.400 0.109 0.000 2.308 183 D HA 0.412 5.052 4.640 0.000 0.000 0.242 183 D C 0.963 177.332 176.300 0.115 0.000 1.059 183 D CA -0.001 54.074 54.000 0.123 0.000 0.830 183 D CB 2.259 43.113 40.800 0.089 0.000 1.161 183 D HN 0.669 nan 8.370 nan 0.000 0.494 184 G N 3.188 112.090 108.800 0.169 0.000 2.213 184 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 184 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 184 G C 0.314 175.276 174.900 0.104 0.000 0.991 184 G CA -0.200 44.985 45.100 0.142 0.000 0.629 184 G HN 0.577 nan 8.290 nan 0.000 0.517 185 N N 0.831 119.575 118.700 0.073 0.000 2.483 185 N HA 0.540 5.280 4.740 0.000 0.000 0.267 185 N C -0.915 174.538 175.510 -0.095 0.000 0.998 185 N CA -1.586 51.461 53.050 -0.005 0.000 0.918 185 N CB 2.246 40.744 38.487 0.018 0.000 1.215 185 N HN 0.007 nan 8.380 nan 0.000 0.500 186 P HA -0.033 nan 4.420 nan 0.000 0.214 186 P C 0.137 177.358 177.300 -0.132 0.000 1.167 186 P CA 1.201 64.103 63.100 -0.330 0.000 0.882 186 P CB 0.325 31.785 31.700 -0.400 0.000 0.777 187 D N 0.070 120.452 120.400 -0.030 0.000 2.203 187 D HA -0.201 4.439 4.640 0.000 0.000 0.199 187 D C 1.944 178.310 176.300 0.110 0.000 0.997 187 D CA 1.122 55.202 54.000 0.134 0.000 0.863 187 D CB -0.368 40.509 40.800 0.129 0.000 0.928 187 D HN 0.177 nan 8.370 nan 0.000 0.458 188 E N 0.266 120.490 120.200 0.041 0.000 2.047 188 E HA -0.062 4.288 4.350 0.000 0.000 0.191 188 E C 2.248 178.870 176.600 0.037 0.000 0.987 188 E CA 0.244 56.675 56.400 0.051 0.000 0.799 188 E CB -0.459 29.271 29.700 0.049 0.000 0.752 188 E HN 0.354 nan 8.360 nan 0.000 0.449 189 L N 0.561 121.783 121.223 -0.001 0.000 2.012 189 L HA -0.207 4.133 4.340 0.000 0.000 0.210 189 L C 2.405 179.223 176.870 -0.087 0.000 1.073 189 L CA 1.028 55.851 54.840 -0.029 0.000 0.748 189 L CB -0.240 41.794 42.059 -0.041 0.000 0.891 189 L HN 0.138 nan 8.230 nan 0.000 0.431 190 I N -0.479 120.010 120.570 -0.135 0.000 2.113 190 I HA -0.358 3.812 4.170 0.000 0.000 0.238 190 I C 2.516 178.546 176.117 -0.146 0.000 1.070 190 I CA 1.482 62.635 61.300 -0.244 0.000 1.332 190 I CB -0.442 37.218 38.000 -0.568 0.000 1.044 190 I HN 0.210 nan 8.210 nan 0.000 0.402 191 K N 0.975 121.375 120.400 -0.000 0.000 2.089 191 K HA -0.253 4.067 4.320 0.000 0.000 0.210 191 K C 2.220 178.841 176.600 0.035 0.000 1.048 191 K CA 1.794 58.135 56.287 0.090 0.000 0.926 191 K CB -0.405 32.178 32.500 0.138 0.000 0.714 191 K HN 0.388 nan 8.250 nan 0.000 0.448 192 A N 1.265 124.109 122.820 0.039 0.000 1.865 192 A HA -0.125 4.195 4.320 0.000 0.000 0.217 192 A C 2.506 180.065 177.584 -0.042 0.000 1.191 192 A CA 2.076 54.163 52.037 0.083 0.000 0.623 192 A CB -1.388 17.681 19.000 0.116 0.000 0.826 192 A HN 0.445 nan 8.150 nan 0.000 0.444 193 G N -0.592 108.137 108.800 -0.120 0.000 2.440 193 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 193 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 193 G C 1.521 176.303 174.900 -0.195 0.000 1.154 193 G CA 1.356 46.347 45.100 -0.183 0.000 0.767 193 G HN 0.344 nan 8.290 nan 0.000 0.552 194 V N 0.625 120.448 119.914 -0.151 0.000 2.287 194 V HA -0.223 3.897 4.120 0.000 0.000 0.248 194 V C 2.577 178.575 176.094 -0.161 0.000 1.053 194 V CA 2.404 64.630 62.300 -0.123 0.000 1.027 194 V CB -0.532 31.261 31.823 -0.051 0.000 0.646 194 V HN 0.537 nan 8.190 nan 0.000 0.447 195 E N -0.052 120.037 120.200 -0.185 0.000 2.077 195 E HA -0.204 4.146 4.350 0.000 0.000 0.193 195 E C 2.277 178.477 176.600 -0.667 0.000 0.989 195 E CA 1.242 57.487 56.400 -0.258 0.000 0.800 195 E CB -0.309 29.355 29.700 -0.060 0.000 0.746 195 E HN 0.568 nan 8.360 nan 0.000 0.452 196 A N 0.912 123.133 122.820 -0.998 0.000 1.948 196 A HA -0.214 4.106 4.320 0.000 0.000 0.220 196 A C 2.189 179.504 177.584 -0.449 0.000 1.177 196 A CA 1.468 52.845 52.037 -1.100 0.000 0.636 196 A CB -0.564 18.094 19.000 -0.569 0.000 0.815 196 A HN 0.474 nan 8.150 nan 0.000 0.449 197 I N 0.026 120.423 120.570 -0.288 0.000 2.277 197 I HA -0.175 3.995 4.170 0.000 0.000 0.243 197 I C 2.526 178.575 176.117 -0.113 0.000 1.094 197 I CA 1.501 62.709 61.300 -0.152 0.000 1.393 197 I CB -0.076 37.858 38.000 -0.110 0.000 1.078 197 I HN 0.408 nan 8.210 nan 0.000 0.417 198 S N -0.125 115.505 115.700 -0.117 0.000 2.462 198 S HA -0.277 4.193 4.470 0.000 0.000 0.243 198 S C 1.611 176.186 174.600 -0.043 0.000 1.003 198 S CA 0.924 59.085 58.200 -0.065 0.000 0.970 198 S CB -0.571 62.598 63.200 -0.053 0.000 0.762 198 S HN 0.501 nan 8.310 nan 0.000 0.510 199 Q N 1.016 120.774 119.800 -0.070 0.000 2.259 199 Q HA 0.314 4.654 4.340 0.000 0.000 0.228 199 Q C 0.290 176.293 176.000 0.005 0.000 0.909 199 Q CA -0.043 55.756 55.803 -0.008 0.000 0.948 199 Q CB -0.511 28.226 28.738 -0.002 0.000 1.041 199 Q HN 0.429 nan 8.270 nan 0.000 0.445 200 S N -1.740 113.957 115.700 -0.005 0.000 2.702 200 S HA 0.217 4.687 4.470 0.000 0.000 0.257 200 S C -0.237 174.366 174.600 0.006 0.000 0.981 200 S CA -0.461 57.742 58.200 0.005 0.000 1.414 200 S CB 0.320 63.519 63.200 -0.002 0.000 1.239 200 S HN 0.287 nan 8.310 nan 0.000 0.676 201 L N 0.861 122.085 121.223 0.002 0.000 2.466 201 L HA 0.559 4.899 4.340 0.000 0.000 0.257 201 L C 1.250 178.127 176.870 0.012 0.000 1.189 201 L CA -0.195 54.648 54.840 0.006 0.000 0.813 201 L CB 0.403 42.463 42.059 0.002 0.000 1.118 201 L HN 0.029 nan 8.230 nan 0.000 0.471 202 R N -0.644 119.865 120.500 0.015 0.000 2.880 202 R HA 0.028 4.368 4.340 0.000 0.000 0.156 202 R C 1.228 177.539 176.300 0.017 0.000 0.884 202 R CA 0.200 56.310 56.100 0.016 0.000 1.623 202 R CB -0.258 30.052 30.300 0.016 0.000 1.687 202 R HN 0.700 nan 8.270 nan 0.000 0.538 203 D N 0.760 121.172 120.400 0.020 0.000 2.084 203 D HA -0.086 4.554 4.640 0.000 0.000 0.194 203 D C 0.239 176.553 176.300 0.022 0.000 0.990 203 D CA 1.805 55.818 54.000 0.023 0.000 0.826 203 D CB 0.428 41.246 40.800 0.030 0.000 0.971 203 D HN 0.389 nan 8.370 nan 0.000 0.453 204 E N -1.804 118.409 120.200 0.022 0.000 2.388 204 E HA 0.123 4.473 4.350 0.000 0.000 0.269 204 E C -1.043 175.565 176.600 0.012 0.000 1.172 204 E CA -0.635 55.776 56.400 0.018 0.000 0.887 204 E CB 0.459 30.173 29.700 0.023 0.000 1.544 204 E HN -0.081 nan 8.360 nan 0.000 0.451 205 S N -0.352 115.353 115.700 0.008 0.000 2.600 205 S HA 0.447 4.917 4.470 0.000 0.000 0.265 205 S C 0.148 174.743 174.600 -0.008 0.000 1.325 205 S CA -0.547 57.653 58.200 0.000 0.000 1.002 205 S CB -0.194 63.007 63.200 0.001 0.000 0.921 205 S HN 0.364 nan 8.310 nan 0.000 0.554 206 L N 2.450 123.661 121.223 -0.019 0.000 2.326 206 L HA 0.664 5.004 4.340 0.000 0.000 0.278 206 L C 0.722 177.568 176.870 -0.041 0.000 1.092 206 L CA -0.531 54.285 54.840 -0.040 0.000 0.810 206 L CB 0.354 42.385 42.059 -0.047 0.000 1.153 206 L HN 0.734 nan 8.230 nan 0.000 0.439 207 T N -1.404 113.109 114.554 -0.067 0.000 2.844 207 T HA 0.464 4.814 4.350 0.000 0.000 0.274 207 T C 0.966 175.619 174.700 -0.078 0.000 0.991 207 T CA -0.427 61.638 62.100 -0.058 0.000 0.983 207 T CB 1.095 69.936 68.868 -0.045 0.000 1.310 207 T HN 0.263 nan 8.240 nan 0.000 0.596 208 V N 1.215 121.095 119.914 -0.057 0.000 2.626 208 V HA -0.064 4.056 4.120 0.000 0.000 0.252 208 V C 1.944 177.985 176.094 -0.088 0.000 1.067 208 V CA 2.002 64.272 62.300 -0.049 0.000 1.081 208 V CB -0.719 31.092 31.823 -0.021 0.000 0.686 208 V HN 0.806 nan 8.190 nan 0.000 0.468 209 D N -0.434 119.880 120.400 -0.142 0.000 2.240 209 D HA -0.068 4.572 4.640 0.000 0.000 0.206 209 D C 1.746 177.654 176.300 -0.653 0.000 0.963 209 D CA 1.055 54.904 54.000 -0.251 0.000 0.863 209 D CB -0.286 40.453 40.800 -0.103 0.000 0.973 209 D HN 0.585 nan 8.370 nan 0.000 0.501 210 N N 0.301 118.618 118.700 -0.639 0.000 2.300 210 N HA -0.037 4.703 4.740 0.000 0.000 0.179 210 N C 0.616 175.938 175.510 -0.314 0.000 1.016 210 N CA -0.068 52.596 53.050 -0.642 0.000 0.876 210 N CB 0.254 38.538 38.487 -0.337 0.000 0.979 210 N HN 0.016 nan 8.380 nan 0.000 0.432 211 L N 0.375 121.477 121.223 -0.202 0.000 2.418 211 L HA 0.382 4.722 4.340 0.000 0.000 0.265 211 L C -0.157 176.668 176.870 -0.075 0.000 1.143 211 L CA 0.215 54.989 54.840 -0.108 0.000 0.809 211 L CB 1.454 43.474 42.059 -0.064 0.000 1.124 211 L HN -0.171 nan 8.230 nan 0.000 0.456 212 S N 3.513 119.184 115.700 -0.048 0.000 2.563 212 S HA 0.723 5.193 4.470 0.000 0.000 0.279 212 S C -1.217 173.365 174.600 -0.030 0.000 1.155 212 S CA -0.602 57.583 58.200 -0.027 0.000 0.928 212 S CB 0.545 63.730 63.200 -0.025 0.000 1.107 212 S HN 0.476 nan 8.310 nan 0.000 0.462 213 I N 2.597 123.156 120.570 -0.018 0.000 2.865 213 I HA 0.854 5.024 4.170 0.000 0.000 0.302 213 I C -0.330 175.729 176.117 -0.096 0.000 1.140 213 I CA -0.962 60.313 61.300 -0.041 0.000 1.021 213 I CB 2.280 40.258 38.000 -0.036 0.000 1.233 213 I HN 0.784 nan 8.210 nan 0.000 0.427 214 A N 4.234 126.969 122.820 -0.141 0.000 2.572 214 A HA 0.932 5.252 4.320 0.000 0.000 0.295 214 A C -1.590 175.834 177.584 -0.266 0.000 1.072 214 A CA -0.411 51.422 52.037 -0.339 0.000 0.691 214 A CB 2.141 20.965 19.000 -0.293 0.000 1.291 214 A HN 0.652 nan 8.150 nan 0.000 0.404 215 I N 0.239 120.552 120.570 -0.427 0.000 3.181 215 I HA 0.848 5.018 4.170 0.000 0.000 0.311 215 I C -1.755 174.274 176.117 -0.145 0.000 1.287 215 I CA -0.670 60.533 61.300 -0.163 0.000 0.958 215 I CB 2.251 40.223 38.000 -0.047 0.000 1.294 215 I HN 1.264 nan 8.210 nan 0.000 0.467 216 V N 4.244 124.224 119.914 0.111 0.000 2.966 216 V HA 0.947 5.067 4.120 0.000 0.000 0.288 216 V C -0.804 175.389 176.094 0.166 0.000 1.380 216 V CA 0.712 63.136 62.300 0.206 0.000 0.966 216 V CB 1.342 33.442 31.823 0.462 0.000 1.115 216 V HN 1.379 nan 8.190 nan 0.000 0.436 217 G N 3.781 112.581 108.800 0.000 0.000 2.490 217 G HA2 0.299 4.259 3.960 0.000 0.000 0.308 217 G HA3 0.299 4.259 3.960 0.000 0.000 0.308 217 G C -0.129 174.226 174.900 -0.908 0.000 1.286 217 G CA -0.049 44.760 45.100 -0.485 0.000 0.825 217 G HN 1.020 nan 8.290 nan 0.000 0.479 218 K N 0.163 119.778 120.400 -1.309 0.000 2.587 218 K HA -0.154 4.166 4.320 0.000 0.000 0.196 218 K C 0.541 176.945 176.600 -0.328 0.000 1.046 218 K CA 2.297 58.048 56.287 -0.893 0.000 0.930 218 K CB -0.055 32.144 32.500 -0.502 0.000 0.771 218 K HN 0.563 nan 8.250 nan 0.000 0.492 219 D N -3.655 116.611 120.400 -0.223 0.000 3.220 219 D HA -0.053 4.587 4.640 0.000 0.000 0.445 219 D C -0.752 175.543 176.300 -0.010 0.000 0.966 219 D CA -0.265 53.699 54.000 -0.059 0.000 0.984 219 D CB -0.589 40.197 40.800 -0.024 0.000 1.740 219 D HN -0.080 nan 8.370 nan 0.000 0.291 220 T N 3.757 118.298 114.554 -0.023 0.000 3.042 220 T HA 0.423 4.774 4.350 0.000 0.000 0.356 220 T C -2.669 172.066 174.700 0.059 0.000 1.233 220 T CA -1.034 61.095 62.100 0.048 0.000 1.038 220 T CB 2.028 70.977 68.868 0.135 0.000 1.089 220 T HN 0.014 nan 8.240 nan 0.000 0.531 221 P HA 0.100 nan 4.420 nan 0.000 0.269 221 P C 0.056 177.427 177.300 0.119 0.000 1.209 221 P CA -0.606 62.562 63.100 0.113 0.000 0.776 221 P CB 0.607 32.360 31.700 0.088 0.000 0.876 222 F N 3.474 123.436 119.950 0.020 0.000 2.580 222 F HA 0.008 4.535 4.527 0.000 0.000 0.398 222 F C 0.439 176.202 175.800 -0.061 0.000 1.023 222 F CA 1.415 59.408 58.000 -0.012 0.000 1.188 222 F CB -0.025 38.964 39.000 -0.018 0.000 1.005 222 F HN 0.325 nan 8.300 nan 0.000 0.546 223 T N 4.999 119.201 114.554 -0.588 0.000 2.900 223 T HA 0.721 5.071 4.350 0.000 0.000 0.303 223 T C -0.631 173.532 174.700 -0.896 0.000 1.142 223 T CA -0.956 60.816 62.100 -0.546 0.000 1.007 223 T CB 1.801 70.457 68.868 -0.353 0.000 1.156 223 T HN 0.451 nan 8.240 nan 0.000 0.490 224 I N 1.090 121.193 120.570 -0.778 0.000 2.646 224 I HA 0.479 4.649 4.170 0.000 0.000 0.299 224 I C -1.287 174.288 176.117 -0.904 0.000 1.036 224 I CA -1.320 59.523 61.300 -0.763 0.000 1.074 224 I CB 2.064 39.850 38.000 -0.358 0.000 1.258 224 I HN 0.630 nan 8.210 nan 0.000 0.430 225 Y N 2.283 122.515 120.300 -0.113 0.000 2.334 225 Y HA 0.374 4.924 4.550 0.000 0.000 0.336 225 Y C -0.453 175.419 175.900 -0.046 0.000 0.960 225 Y CA -1.060 57.000 58.100 -0.067 0.000 1.164 225 Y CB 0.992 39.416 38.460 -0.060 0.000 1.155 225 Y HN 0.402 nan 8.280 nan 0.000 0.478 226 D N 1.804 122.262 120.400 0.097 0.000 2.256 226 D HA 0.511 5.151 4.640 0.000 0.000 0.240 226 D C 0.800 177.131 176.300 0.051 0.000 1.062 226 D CA 0.919 54.948 54.000 0.049 0.000 0.832 226 D CB 1.107 41.918 40.800 0.020 0.000 1.135 226 D HN 0.751 nan 8.370 nan 0.000 0.484 227 G N 3.939 112.755 108.800 0.027 0.000 2.685 227 G HA2 -0.450 3.510 3.960 0.000 0.000 0.329 227 G HA3 -0.450 3.510 3.960 0.000 0.000 0.329 227 G C 1.001 175.914 174.900 0.022 0.000 1.271 227 G CA 1.017 46.124 45.100 0.012 0.000 1.003 227 G HN 0.613 nan 8.290 nan 0.000 0.549 228 E N 1.047 121.258 120.200 0.018 0.000 2.394 228 E HA 0.148 4.498 4.350 0.000 0.000 0.202 228 E C 2.377 178.988 176.600 0.018 0.000 1.029 228 E CA 2.166 58.574 56.400 0.013 0.000 0.855 228 E CB -0.805 28.901 29.700 0.010 0.000 0.770 228 E HN 1.159 nan 8.360 nan 0.000 0.527 229 A N 0.768 123.615 122.820 0.045 0.000 2.072 229 A HA 0.028 4.348 4.320 0.000 0.000 0.216 229 A C 2.225 179.836 177.584 0.044 0.000 1.156 229 A CA 0.911 52.982 52.037 0.058 0.000 0.701 229 A CB -0.292 18.795 19.000 0.144 0.000 0.816 229 A HN 0.308 nan 8.150 nan 0.000 0.458 230 V N -3.448 116.511 119.914 0.076 0.000 3.506 230 V HA 0.304 4.424 4.120 0.000 0.000 0.263 230 V C 2.186 178.333 176.094 0.089 0.000 1.203 230 V CA 0.806 63.181 62.300 0.124 0.000 1.133 230 V CB -1.079 30.808 31.823 0.107 0.000 0.802 230 V HN 0.465 nan 8.190 nan 0.000 0.459 231 A N 2.969 125.799 122.820 0.017 0.000 1.935 231 A HA -0.408 3.912 4.320 0.000 0.000 0.224 231 A C 2.236 179.783 177.584 -0.061 0.000 1.324 231 A CA 3.606 55.631 52.037 -0.021 0.000 0.686 231 A CB -0.908 18.072 19.000 -0.033 0.000 0.837 231 A HN 0.850 nan 8.150 nan 0.000 0.481 232 K N -1.835 118.479 120.400 -0.143 0.000 2.044 232 K HA -0.213 4.107 4.320 0.000 0.000 0.210 232 K C 1.614 178.020 176.600 -0.322 0.000 1.049 232 K CA 1.924 58.035 56.287 -0.293 0.000 0.927 232 K CB -0.718 31.490 32.500 -0.488 0.000 0.713 232 K HN 0.518 nan 8.250 nan 0.000 0.443 233 Y N 1.680 121.935 120.300 -0.076 0.000 2.680 233 Y HA 0.093 4.643 4.550 0.000 0.000 0.303 233 Y C 1.082 176.950 175.900 -0.053 0.000 1.166 233 Y CA -0.045 58.015 58.100 -0.067 0.000 1.344 233 Y CB -0.608 37.807 38.460 -0.076 0.000 1.002 233 Y HN 0.026 nan 8.280 nan 0.000 0.537 234 I N 0.000 120.592 120.570 0.037 0.000 2.984 234 I HA 0.000 4.170 4.170 0.000 0.000 0.288 234 I CA 0.000 61.310 61.300 0.017 0.000 1.566 234 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494