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 3ls3_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD LKVKEGGPLP DATA SEQUENCE FAYDILTMAF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER SMIYEDGGIC DATA SEQUENCE NATNDITLDG DCYICEIRFD GVNFPANGPV MQKRTVKWEL STEKLYVRDG DATA SEQUENCE VLKSDGNYAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHSV DHHIEIISHD DATA SEQUENCE KDYSNVNLHE HAEAHS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.072 0.000 1.055 2 S CA 0.000 58.244 58.200 0.073 0.000 1.107 2 S CB 0.000 63.269 63.200 0.115 0.000 0.593 3 V N 2.192 122.146 119.914 0.067 0.000 3.217 3 V HA 0.390 4.509 4.120 -0.001 0.000 0.264 3 V C 0.665 176.764 176.094 0.008 0.000 1.135 3 V CA 0.525 62.846 62.300 0.035 0.000 1.142 3 V CB -0.541 31.308 31.823 0.043 0.000 0.754 3 V HN 0.722 nan 8.190 nan 0.000 0.484 4 I N 2.825 123.432 120.570 0.062 0.000 2.322 4 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 4 I C 0.237 176.480 176.117 0.211 0.000 1.060 4 I CA -0.141 61.183 61.300 0.039 0.000 1.309 4 I CB 0.358 38.321 38.000 -0.061 0.000 1.415 4 I HN 0.254 nan 8.210 nan 0.000 0.492 5 K N 8.210 128.688 120.400 0.129 0.000 2.087 5 K HA 0.402 4.721 4.320 -0.001 0.000 0.255 5 K C -1.652 175.114 176.600 0.277 0.000 0.988 5 K CA -2.087 54.310 56.287 0.184 0.000 0.915 5 K CB 0.622 33.171 32.500 0.082 0.000 1.043 5 K HN 0.103 nan 8.250 nan 0.000 0.457 6 P HA -0.070 nan 4.420 nan 0.000 0.220 6 P C -0.566 176.863 177.300 0.215 0.000 1.148 6 P CA 1.340 64.625 63.100 0.308 0.000 0.803 6 P CB 0.406 32.218 31.700 0.188 0.000 0.782 7 D N -0.474 120.019 120.400 0.156 0.000 2.549 7 D HA 0.389 5.028 4.640 -0.001 0.000 0.251 7 D C -0.079 176.295 176.300 0.124 0.000 1.153 7 D CA -0.042 54.038 54.000 0.134 0.000 0.861 7 D CB 1.669 42.524 40.800 0.091 0.000 1.207 7 D HN -0.022 nan 8.370 nan 0.000 0.543 8 M N 0.977 120.685 119.600 0.179 0.000 2.667 8 M HA 0.365 4.845 4.480 -0.001 0.000 0.286 8 M C -0.688 175.735 176.300 0.205 0.000 1.270 8 M CA -0.747 54.649 55.300 0.160 0.000 0.826 8 M CB 3.207 35.886 32.600 0.131 0.000 1.743 8 M HN -0.072 nan 8.290 nan 0.000 0.460 9 K N 0.874 121.360 120.400 0.143 0.000 2.185 9 K HA 0.829 5.149 4.320 -0.001 0.000 0.240 9 K C -1.342 175.393 176.600 0.225 0.000 0.983 9 K CA -0.628 55.739 56.287 0.134 0.000 0.873 9 K CB 2.064 34.599 32.500 0.059 0.000 1.118 9 K HN 0.466 nan 8.250 nan 0.000 0.441 10 I N 1.276 121.953 120.570 0.178 0.000 2.619 10 I HA 0.329 4.498 4.170 -0.001 0.000 0.292 10 I C -1.008 175.190 176.117 0.135 0.000 1.100 10 I CA -0.772 60.660 61.300 0.219 0.000 1.043 10 I CB 2.167 40.285 38.000 0.197 0.000 1.239 10 I HN 0.313 nan 8.210 nan 0.000 0.420 11 K N 6.356 126.841 120.400 0.142 0.000 2.426 11 K HA 0.765 5.084 4.320 -0.001 0.000 0.254 11 K C -1.550 175.124 176.600 0.123 0.000 0.936 11 K CA -0.692 55.658 56.287 0.105 0.000 0.801 11 K CB 2.494 35.042 32.500 0.080 0.000 1.139 11 K HN 0.438 nan 8.250 nan 0.000 0.424 12 L N -0.559 120.733 121.223 0.116 0.000 2.393 12 L HA 0.701 5.040 4.340 -0.001 0.000 0.260 12 L C -1.084 175.866 176.870 0.133 0.000 1.002 12 L CA -0.827 54.098 54.840 0.142 0.000 0.818 12 L CB 2.038 44.223 42.059 0.210 0.000 1.369 12 L HN 0.583 nan 8.230 nan 0.000 0.412 13 R N 2.559 123.141 120.500 0.136 0.000 2.538 13 R HA 0.689 5.028 4.340 -0.001 0.000 0.292 13 R C -1.674 174.715 176.300 0.149 0.000 1.008 13 R CA -0.662 55.519 56.100 0.136 0.000 0.896 13 R CB 1.753 32.102 30.300 0.082 0.000 1.187 13 R HN 1.002 nan 8.270 nan 0.000 0.440 14 M N 3.698 123.428 119.600 0.218 0.000 2.238 14 M HA 0.370 4.850 4.480 -0.001 0.000 0.350 14 M C -1.191 175.139 176.300 0.051 0.000 1.138 14 M CA -0.163 55.240 55.300 0.171 0.000 1.040 14 M CB 1.481 34.271 32.600 0.317 0.000 1.639 14 M HN 0.641 nan 8.290 nan 0.000 0.451 15 E N 2.695 122.859 120.200 -0.059 0.000 2.238 15 E HA 0.801 5.150 4.350 -0.001 0.000 0.267 15 E C -0.606 175.796 176.600 -0.330 0.000 0.887 15 E CA -0.793 55.486 56.400 -0.202 0.000 0.769 15 E CB 2.433 32.061 29.700 -0.120 0.000 1.187 15 E HN 0.923 nan 8.360 nan 0.000 0.416 16 G N 0.449 108.840 108.800 -0.682 0.000 2.554 16 G HA2 0.709 4.668 3.960 -0.001 0.000 0.306 16 G HA3 0.709 4.668 3.960 -0.001 0.000 0.306 16 G C -1.814 172.782 174.900 -0.507 0.000 1.320 16 G CA -0.192 44.550 45.100 -0.597 0.000 0.800 16 G HN 0.590 nan 8.290 nan 0.000 0.481 17 A N -1.233 121.590 122.820 0.004 0.000 2.566 17 A HA 0.756 5.075 4.320 -0.001 0.000 0.297 17 A C -1.624 176.191 177.584 0.384 0.000 1.059 17 A CA -0.461 51.731 52.037 0.259 0.000 0.691 17 A CB 1.917 20.988 19.000 0.119 0.000 1.282 17 A HN 1.579 nan 8.150 nan 0.000 0.401 18 V N 2.502 122.625 119.914 0.348 0.000 2.483 18 V HA 0.394 4.514 4.120 -0.001 0.000 0.297 18 V C 0.028 176.219 176.094 0.161 0.000 1.027 18 V CA -0.548 61.814 62.300 0.105 0.000 0.855 18 V CB 1.370 32.863 31.823 -0.550 0.000 0.995 18 V HN 1.016 nan 8.190 nan 0.000 0.424 19 N N 3.867 122.673 118.700 0.176 0.000 2.721 19 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 19 N C 1.191 176.793 175.510 0.153 0.000 1.072 19 N CA 1.882 55.027 53.050 0.159 0.000 0.710 19 N CB -1.058 37.527 38.487 0.163 0.000 0.993 19 N HN 1.532 nan 8.380 nan 0.000 0.547 20 G N -1.461 107.429 108.800 0.150 0.000 2.179 20 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.260 20 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.260 20 G C -0.101 174.903 174.900 0.173 0.000 0.977 20 G CA 0.680 45.859 45.100 0.132 0.000 0.641 20 G HN 0.913 nan 8.290 nan 0.000 0.533 21 H N 2.696 121.862 119.070 0.161 0.000 2.864 21 H HA 0.521 5.077 4.556 -0.001 0.000 0.281 21 H C -1.866 173.638 175.328 0.294 0.000 1.093 21 H CA -1.107 55.066 56.048 0.208 0.000 1.453 21 H CB 1.242 31.148 29.762 0.241 0.000 1.462 21 H HN 0.233 nan 8.280 nan 0.000 0.480 22 P HA 0.175 nan 4.420 nan 0.000 0.276 22 P C -1.171 176.228 177.300 0.165 0.000 1.244 22 P CA -0.218 62.898 63.100 0.027 0.000 0.801 22 P CB 1.068 32.730 31.700 -0.064 0.000 1.006 23 F N -1.813 118.200 119.950 0.105 0.000 2.741 23 F HA 0.823 5.349 4.527 -0.001 0.000 0.313 23 F C -2.102 173.773 175.800 0.125 0.000 1.153 23 F CA -1.417 56.671 58.000 0.146 0.000 0.931 23 F CB 0.806 39.974 39.000 0.281 0.000 1.335 23 F HN 0.519 nan 8.300 nan 0.000 0.460 24 A N 1.682 124.648 122.820 0.243 0.000 2.520 24 A HA 0.854 5.174 4.320 -0.001 0.000 0.298 24 A C -1.798 175.963 177.584 0.294 0.000 1.051 24 A CA -0.697 51.431 52.037 0.151 0.000 0.690 24 A CB 1.434 20.472 19.000 0.064 0.000 1.281 24 A HN 0.838 nan 8.150 nan 0.000 0.402 25 I N 1.042 121.792 120.570 0.301 0.000 2.582 25 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 25 I C -0.383 175.856 176.117 0.204 0.000 1.066 25 I CA -0.263 61.211 61.300 0.289 0.000 1.053 25 I CB 2.485 40.741 38.000 0.428 0.000 1.241 25 I HN 0.731 nan 8.210 nan 0.000 0.421 26 E N 2.984 123.256 120.200 0.121 0.000 2.227 26 E HA 0.735 5.085 4.350 -0.001 0.000 0.268 26 E C -0.554 176.059 176.600 0.021 0.000 0.907 26 E CA -0.806 55.643 56.400 0.082 0.000 0.786 26 E CB 2.672 32.413 29.700 0.067 0.000 1.191 26 E HN 0.764 nan 8.360 nan 0.000 0.411 27 G N 0.299 109.110 108.800 0.018 0.000 2.612 27 G HA2 0.579 4.539 3.960 -0.001 0.000 0.298 27 G HA3 0.579 4.539 3.960 -0.001 0.000 0.298 27 G C -1.088 173.821 174.900 0.014 0.000 1.336 27 G CA -0.658 44.426 45.100 -0.027 0.000 0.953 27 G HN 0.361 nan 8.290 nan 0.000 0.482 28 V N -0.941 118.974 119.914 0.002 0.000 2.709 28 V HA 1.044 5.164 4.120 -0.001 0.000 0.308 28 V C 0.188 176.285 176.094 0.004 0.000 1.062 28 V CA -0.079 62.232 62.300 0.018 0.000 0.901 28 V CB 1.355 33.188 31.823 0.017 0.000 1.003 28 V HN 1.555 nan 8.190 nan 0.000 0.425 29 G N 2.421 111.229 108.800 0.012 0.000 2.721 29 G HA2 0.761 4.720 3.960 -0.001 0.000 0.296 29 G HA3 0.761 4.720 3.960 -0.001 0.000 0.296 29 G C -2.311 172.579 174.900 -0.017 0.000 1.383 29 G CA -0.879 44.207 45.100 -0.023 0.000 0.788 29 G HN 0.753 nan 8.290 nan 0.000 0.500 30 L N -0.359 120.822 121.223 -0.071 0.000 2.445 30 L HA 0.885 5.225 4.340 -0.001 0.000 0.262 30 L C 0.406 177.185 176.870 -0.151 0.000 0.974 30 L CA -0.237 54.574 54.840 -0.048 0.000 0.822 30 L CB 2.016 44.056 42.059 -0.032 0.000 1.339 30 L HN 1.108 nan 8.230 nan 0.000 0.409 31 G N 1.282 110.044 108.800 -0.065 0.000 2.690 31 G HA2 0.623 4.582 3.960 -0.001 0.000 0.291 31 G HA3 0.623 4.582 3.960 -0.001 0.000 0.291 31 G C -1.510 173.528 174.900 0.229 0.000 1.403 31 G CA -0.648 44.371 45.100 -0.135 0.000 0.864 31 G HN 0.323 nan 8.290 nan 0.000 0.480 32 K N 1.850 122.396 120.400 0.243 0.000 2.530 32 K HA 0.269 4.589 4.320 -0.001 0.000 0.230 32 K C -1.982 174.792 176.600 0.291 0.000 1.002 32 K CA -1.637 54.805 56.287 0.258 0.000 1.014 32 K CB 2.843 35.448 32.500 0.175 0.000 1.286 32 K HN 0.097 nan 8.250 nan 0.000 0.480 33 P HA -0.149 nan 4.420 nan 0.000 0.216 33 P C 0.530 177.680 177.300 -0.250 0.000 1.150 33 P CA 1.291 64.274 63.100 -0.195 0.000 0.843 33 P CB 0.130 31.469 31.700 -0.600 0.000 0.787 34 F N -0.687 119.321 119.950 0.096 0.000 2.512 34 F HA 0.040 4.566 4.527 -0.001 0.000 0.296 34 F C 2.053 177.905 175.800 0.087 0.000 1.110 34 F CA 0.829 58.877 58.000 0.079 0.000 1.446 34 F CB -0.495 38.542 39.000 0.061 0.000 1.092 34 F HN -0.064 nan 8.300 nan 0.000 0.554 35 E N -0.232 120.116 120.200 0.246 0.000 2.474 35 E HA 0.139 4.488 4.350 -0.001 0.000 0.194 35 E C 1.378 178.083 176.600 0.176 0.000 1.041 35 E CA 0.342 56.862 56.400 0.201 0.000 0.874 35 E CB 0.135 29.948 29.700 0.188 0.000 0.914 35 E HN 0.337 nan 8.360 nan 0.000 0.498 36 G N 2.463 111.348 108.800 0.140 0.000 2.246 36 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.273 36 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.273 36 G C -0.231 174.756 174.900 0.145 0.000 1.055 36 G CA 0.586 45.737 45.100 0.085 0.000 0.851 36 G HN 0.118 nan 8.290 nan 0.000 0.500 37 K N -0.247 120.261 120.400 0.180 0.000 2.422 37 K HA 0.645 4.965 4.320 -0.001 0.000 0.251 37 K C 0.050 176.603 176.600 -0.078 0.000 0.933 37 K CA -0.781 55.573 56.287 0.111 0.000 0.798 37 K CB 1.883 34.453 32.500 0.117 0.000 1.238 37 K HN 0.562 nan 8.250 nan 0.000 0.428 38 Q N -0.231 119.445 119.800 -0.208 0.000 2.462 38 Q HA 0.606 4.946 4.340 -0.001 0.000 0.285 38 Q C -1.488 174.300 176.000 -0.353 0.000 1.035 38 Q CA -1.005 54.545 55.803 -0.421 0.000 0.799 38 Q CB 2.263 30.514 28.738 -0.810 0.000 1.452 38 Q HN 0.405 nan 8.270 nan 0.000 0.404 39 S N 2.054 117.546 115.700 -0.346 0.000 2.547 39 S HA 0.822 5.291 4.470 -0.001 0.000 0.281 39 S C -1.004 173.511 174.600 -0.141 0.000 1.118 39 S CA -0.705 57.315 58.200 -0.300 0.000 0.947 39 S CB 1.233 64.161 63.200 -0.452 0.000 1.053 39 S HN 0.716 nan 8.310 nan 0.000 0.482 40 M N 2.142 121.714 119.600 -0.046 0.000 2.531 40 M HA 0.677 5.156 4.480 -0.001 0.000 0.286 40 M C -2.026 174.262 176.300 -0.020 0.000 1.232 40 M CA -0.792 54.486 55.300 -0.036 0.000 0.877 40 M CB 2.014 34.587 32.600 -0.045 0.000 1.726 40 M HN 0.297 nan 8.290 nan 0.000 0.463 41 D N 2.970 123.350 120.400 -0.033 0.000 2.256 41 D HA 0.691 5.331 4.640 -0.001 0.000 0.240 41 D C -1.212 175.047 176.300 -0.068 0.000 1.062 41 D CA -0.055 53.922 54.000 -0.039 0.000 0.832 41 D CB 2.121 42.906 40.800 -0.024 0.000 1.135 41 D HN 0.558 nan 8.370 nan 0.000 0.484 42 L N 2.111 123.281 121.223 -0.088 0.000 2.341 42 L HA 0.462 4.801 4.340 -0.001 0.000 0.278 42 L C 0.178 177.032 176.870 -0.027 0.000 1.005 42 L CA -0.693 54.078 54.840 -0.113 0.000 0.818 42 L CB 1.764 43.684 42.059 -0.232 0.000 1.259 42 L HN -0.039 nan 8.230 nan 0.000 0.418 43 K N 2.446 122.851 120.400 0.008 0.000 2.413 43 K HA 0.481 4.800 4.320 -0.001 0.000 0.257 43 K C -1.039 175.620 176.600 0.099 0.000 0.946 43 K CA -0.806 55.509 56.287 0.047 0.000 0.823 43 K CB 2.557 35.077 32.500 0.032 0.000 1.109 43 K HN 0.219 nan 8.250 nan 0.000 0.427 44 V N 4.584 124.579 119.914 0.134 0.000 2.485 44 V HA -0.027 4.092 4.120 -0.001 0.000 0.287 44 V C 1.048 177.219 176.094 0.128 0.000 1.022 44 V CA 0.328 62.727 62.300 0.166 0.000 1.067 44 V CB 0.598 32.520 31.823 0.166 0.000 0.967 44 V HN 0.708 nan 8.190 nan 0.000 0.479 45 K N 2.885 123.370 120.400 0.141 0.000 2.313 45 K HA 0.283 4.602 4.320 -0.001 0.000 0.197 45 K C 0.390 177.053 176.600 0.105 0.000 1.061 45 K CA 0.580 56.931 56.287 0.105 0.000 0.980 45 K CB 0.615 33.172 32.500 0.095 0.000 0.888 45 K HN 0.764 nan 8.250 nan 0.000 0.502 46 E N -1.152 119.133 120.200 0.142 0.000 2.331 46 E HA 0.430 4.779 4.350 -0.001 0.000 0.275 46 E C -0.280 176.443 176.600 0.204 0.000 0.895 46 E CA -0.248 56.231 56.400 0.132 0.000 0.753 46 E CB 2.100 31.855 29.700 0.093 0.000 1.216 46 E HN 0.171 nan 8.360 nan 0.000 0.434 47 G N 1.607 110.513 108.800 0.177 0.000 2.159 47 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.256 47 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.256 47 G C 0.433 175.530 174.900 0.330 0.000 0.977 47 G CA -0.092 45.174 45.100 0.276 0.000 0.652 47 G HN 0.745 nan 8.290 nan 0.000 0.531 48 G N 0.118 109.029 108.800 0.184 0.000 2.477 48 G HA2 0.713 4.672 3.960 -0.001 0.000 0.304 48 G HA3 0.713 4.672 3.960 -0.001 0.000 0.304 48 G C -1.297 173.644 174.900 0.069 0.000 1.175 48 G CA -0.476 44.682 45.100 0.098 0.000 0.907 48 G HN 0.314 nan 8.290 nan 0.000 0.509 49 P HA 0.219 nan 4.420 nan 0.000 0.271 49 P C -0.134 177.085 177.300 -0.134 0.000 1.216 49 P CA -0.324 62.761 63.100 -0.026 0.000 0.776 49 P CB 1.092 32.780 31.700 -0.019 0.000 0.881 50 L N 4.659 125.718 121.223 -0.273 0.000 2.453 50 L HA 0.125 4.465 4.340 -0.001 0.000 0.272 50 L C -1.190 175.288 176.870 -0.653 0.000 1.182 50 L CA -1.355 53.110 54.840 -0.624 0.000 0.858 50 L CB 0.215 41.591 42.059 -1.138 0.000 1.120 50 L HN 0.317 nan 8.230 nan 0.000 0.474 51 P HA 0.095 nan 4.420 nan 0.000 0.249 51 P C -0.873 176.274 177.300 -0.255 0.000 1.544 51 P CA 0.192 63.060 63.100 -0.385 0.000 0.932 51 P CB -0.273 31.209 31.700 -0.362 0.000 1.524 52 F N -2.950 116.803 119.950 -0.328 0.000 2.685 52 F HA 0.770 5.296 4.527 -0.001 0.000 0.315 52 F C -0.787 174.796 175.800 -0.362 0.000 1.126 52 F CA -2.380 55.410 58.000 -0.350 0.000 0.950 52 F CB 0.359 39.123 39.000 -0.394 0.000 1.360 52 F HN -0.207 nan 8.300 nan 0.000 0.469 53 A N 1.226 123.968 122.820 -0.130 0.000 2.545 53 A HA 0.097 4.417 4.320 -0.001 0.000 0.253 53 A C 0.399 177.911 177.584 -0.119 0.000 1.074 53 A CA -0.062 51.849 52.037 -0.210 0.000 0.760 53 A CB -0.858 18.018 19.000 -0.206 0.000 1.005 53 A HN 0.984 nan 8.150 nan 0.000 0.506 54 Y N 1.797 121.854 120.300 -0.405 0.000 2.256 54 Y HA -0.235 4.315 4.550 -0.001 0.000 0.288 54 Y C 1.617 177.515 175.900 -0.004 0.000 1.155 54 Y CA 2.389 60.340 58.100 -0.248 0.000 1.203 54 Y CB 0.200 38.451 38.460 -0.348 0.000 0.980 54 Y HN 0.786 nan 8.280 nan 0.000 0.530 55 D N 0.372 120.863 120.400 0.153 0.000 2.265 55 D HA -0.196 4.444 4.640 -0.001 0.000 0.208 55 D C 2.061 178.656 176.300 0.492 0.000 0.977 55 D CA 1.641 55.817 54.000 0.294 0.000 0.871 55 D CB -0.453 40.343 40.800 -0.006 0.000 0.925 55 D HN 0.691 nan 8.370 nan 0.000 0.485 56 I N -2.235 118.514 120.570 0.298 0.000 3.001 56 I HA -0.096 4.073 4.170 -0.001 0.000 0.268 56 I C 1.612 177.906 176.117 0.295 0.000 1.267 56 I CA 0.800 62.368 61.300 0.446 0.000 1.472 56 I CB -0.194 37.936 38.000 0.217 0.000 1.089 56 I HN -0.108 nan 8.210 nan 0.000 0.468 57 L N 0.981 122.202 121.223 -0.002 0.000 2.513 57 L HA 0.063 4.403 4.340 -0.001 0.000 0.222 57 L C 2.643 179.455 176.870 -0.097 0.000 1.096 57 L CA 0.910 55.557 54.840 -0.323 0.000 0.857 57 L CB -0.585 41.137 42.059 -0.561 0.000 1.026 57 L HN 0.362 nan 8.230 nan 0.000 0.469 58 T N -2.658 112.055 114.554 0.264 0.000 2.904 58 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 58 T C 1.747 176.593 174.700 0.243 0.000 1.059 58 T CA 0.938 63.288 62.100 0.418 0.000 1.137 58 T CB -0.236 68.916 68.868 0.472 0.000 0.879 58 T HN 0.177 nan 8.240 nan 0.000 0.467 59 M N 1.115 120.783 119.600 0.115 0.000 2.476 59 M HA 0.271 4.750 4.480 -0.001 0.000 0.262 59 M C 2.743 179.118 176.300 0.125 0.000 1.079 59 M CA 1.035 56.344 55.300 0.015 0.000 1.104 59 M CB -0.329 32.171 32.600 -0.167 0.000 1.409 59 M HN 0.448 nan 8.290 nan 0.000 0.467 60 A N 0.423 123.342 122.820 0.165 0.000 1.929 60 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 60 A C 0.951 178.690 177.584 0.259 0.000 1.176 60 A CA 0.682 52.901 52.037 0.304 0.000 0.628 60 A CB -0.533 18.646 19.000 0.299 0.000 0.816 60 A HN 0.320 nan 8.150 nan 0.000 0.444 66 R N 2.054 122.481 120.500 -0.122 0.000 2.339 66 R HA 0.186 4.525 4.340 -0.001 0.000 0.199 66 R C 1.364 177.373 176.300 -0.485 0.000 1.018 66 R CA 0.482 56.228 56.100 -0.591 0.000 1.036 66 R CB -0.506 28.809 30.300 -1.641 0.000 0.899 66 R HN 0.444 nan 8.270 nan 0.000 0.473 67 V N -0.045 119.694 119.914 -0.292 0.000 2.594 67 V HA -0.099 4.021 4.120 -0.001 0.000 0.253 67 V C 0.079 175.873 176.094 -0.498 0.000 1.069 67 V CA 1.176 63.254 62.300 -0.371 0.000 1.082 67 V CB -0.288 31.184 31.823 -0.586 0.000 0.680 67 V HN 0.157 nan 8.190 nan 0.000 0.469 68 F N 1.418 121.261 119.950 -0.177 0.000 2.606 68 F HA 0.651 5.177 4.527 -0.001 0.000 0.347 68 F C 0.372 176.116 175.800 -0.094 0.000 1.207 68 F CA 0.250 58.173 58.000 -0.127 0.000 1.306 68 F CB -0.233 38.708 39.000 -0.098 0.000 1.657 68 F HN 0.120 nan 8.300 nan 0.000 0.606 69 A N 1.653 124.496 122.820 0.039 0.000 2.488 69 A HA 0.495 4.815 4.320 -0.001 0.000 0.295 69 A C -0.746 176.872 177.584 0.056 0.000 1.045 69 A CA -1.072 50.970 52.037 0.008 0.000 0.703 69 A CB 1.096 20.106 19.000 0.015 0.000 1.271 69 A HN 0.313 nan 8.150 nan 0.000 0.400 70 K N 2.473 122.847 120.400 -0.044 0.000 2.315 70 K HA 0.370 4.690 4.320 -0.001 0.000 0.291 70 K C -1.560 174.998 176.600 -0.069 0.000 1.074 70 K CA 0.171 56.462 56.287 0.007 0.000 0.936 70 K CB 0.013 32.501 32.500 -0.021 0.000 1.049 70 K HN 0.615 nan 8.250 nan 0.000 0.471 71 Y N 5.666 125.954 120.300 -0.020 0.000 2.328 71 Y HA 0.257 4.806 4.550 -0.001 0.000 0.337 71 Y C -1.520 174.374 175.900 -0.009 0.000 1.008 71 Y CA -1.843 56.236 58.100 -0.036 0.000 1.129 71 Y CB 1.006 39.453 38.460 -0.022 0.000 1.185 71 Y HN 0.658 nan 8.280 nan 0.000 0.476 72 P HA 0.017 nan 4.420 nan 0.000 0.274 72 P C 0.255 177.610 177.300 0.091 0.000 1.256 72 P CA -0.213 62.923 63.100 0.061 0.000 0.795 72 P CB 1.022 32.735 31.700 0.022 0.000 1.038 73 E N 0.604 120.844 120.200 0.066 0.000 2.268 73 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 73 E C 1.087 177.714 176.600 0.045 0.000 0.995 73 E CA 0.775 57.208 56.400 0.055 0.000 0.836 73 E CB -0.069 29.654 29.700 0.038 0.000 0.763 73 E HN 0.409 nan 8.360 nan 0.000 0.491 74 N N 0.512 119.239 118.700 0.044 0.000 2.314 74 N HA 0.023 4.763 4.740 -0.001 0.000 0.200 74 N C -0.025 175.505 175.510 0.034 0.000 1.135 74 N CA 0.117 53.188 53.050 0.036 0.000 0.835 74 N CB 0.188 38.697 38.487 0.036 0.000 0.989 74 N HN 0.113 nan 8.380 nan 0.000 0.478 75 I N 0.804 121.400 120.570 0.043 0.000 2.436 75 I HA 0.244 4.413 4.170 -0.001 0.000 0.289 75 I C -0.273 175.852 176.117 0.015 0.000 1.010 75 I CA -1.257 60.053 61.300 0.016 0.000 1.098 75 I CB 2.622 40.611 38.000 -0.017 0.000 1.266 75 I HN -0.301 nan 8.210 nan 0.000 0.434 76 V N 4.533 124.412 119.914 -0.058 0.000 2.585 76 V HA -0.040 4.079 4.120 -0.001 0.000 0.296 76 V C 0.258 176.191 176.094 -0.268 0.000 1.035 76 V CA 0.336 62.574 62.300 -0.105 0.000 1.084 76 V CB 0.726 32.510 31.823 -0.065 0.000 0.953 76 V HN 0.660 nan 8.190 nan 0.000 0.483 77 D N 3.592 123.767 120.400 -0.375 0.000 2.479 77 D HA 0.093 4.732 4.640 -0.001 0.000 0.218 77 D C 0.532 176.547 176.300 -0.476 0.000 1.131 77 D CA -0.358 53.196 54.000 -0.743 0.000 0.916 77 D CB 0.518 40.960 40.800 -0.597 0.000 1.022 77 D HN 0.575 nan 8.370 nan 0.000 0.515 78 Y N 3.661 123.543 120.300 -0.697 0.000 2.224 78 Y HA -0.209 4.340 4.550 -0.001 0.000 0.289 78 Y C 1.108 176.547 175.900 -0.769 0.000 1.146 78 Y CA 1.724 59.380 58.100 -0.739 0.000 1.182 78 Y CB -0.062 37.811 38.460 -0.979 0.000 0.983 78 Y HN 0.346 nan 8.280 nan 0.000 0.524 79 F N -0.140 119.607 119.950 -0.338 0.000 2.149 79 F HA -0.039 4.487 4.527 -0.001 0.000 0.294 79 F C 2.274 177.983 175.800 -0.152 0.000 1.095 79 F CA 1.223 58.981 58.000 -0.404 0.000 1.276 79 F CB -0.513 38.250 39.000 -0.395 0.000 1.023 79 F HN -0.247 nan 8.300 nan 0.000 0.480 80 K N 0.263 120.669 120.400 0.010 0.000 2.147 80 K HA -0.186 4.134 4.320 -0.001 0.000 0.205 80 K C 1.944 178.586 176.600 0.069 0.000 1.049 80 K CA 1.261 57.584 56.287 0.059 0.000 0.936 80 K CB -0.311 32.157 32.500 -0.054 0.000 0.722 80 K HN 0.403 nan 8.250 nan 0.000 0.446 81 Q N 0.145 119.890 119.800 -0.090 0.000 2.224 81 Q HA -0.099 4.241 4.340 -0.001 0.000 0.203 81 Q C 2.048 177.965 176.000 -0.138 0.000 0.970 81 Q CA 1.522 57.255 55.803 -0.118 0.000 0.865 81 Q CB 0.059 28.669 28.738 -0.212 0.000 0.922 81 Q HN 0.322 nan 8.270 nan 0.000 0.445 82 S N -0.560 115.005 115.700 -0.225 0.000 2.522 82 S HA -0.009 4.461 4.470 -0.001 0.000 0.227 82 S C 0.400 174.802 174.600 -0.330 0.000 0.986 82 S CA -0.076 57.912 58.200 -0.353 0.000 0.929 82 S CB -0.084 62.814 63.200 -0.503 0.000 0.769 82 S HN 0.078 nan 8.310 nan 0.000 0.529 83 F N 2.487 122.443 119.950 0.011 0.000 2.370 83 F HA 0.425 4.952 4.527 -0.001 0.000 0.324 83 F C -1.028 174.780 175.800 0.013 0.000 1.116 83 F CA -2.242 55.788 58.000 0.051 0.000 1.123 83 F CB 0.752 39.812 39.000 0.101 0.000 1.238 83 F HN -0.094 nan 8.300 nan 0.000 0.536 84 P HA -0.061 nan 4.420 nan 0.000 0.225 84 P C 0.640 178.048 177.300 0.180 0.000 1.156 84 P CA 1.095 64.353 63.100 0.262 0.000 0.787 84 P CB 0.239 32.019 31.700 0.133 0.000 0.802 85 E N 0.220 120.431 120.200 0.018 0.000 2.110 85 E HA 0.118 4.467 4.350 -0.001 0.000 0.193 85 E C 1.432 177.953 176.600 -0.131 0.000 0.988 85 E CA 1.372 57.749 56.400 -0.039 0.000 0.804 85 E CB -0.688 28.975 29.700 -0.062 0.000 0.745 85 E HN 0.340 nan 8.360 nan 0.000 0.458 86 G N -0.793 107.757 108.800 -0.418 0.000 2.472 86 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.205 86 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.205 86 G C -1.035 173.680 174.900 -0.309 0.000 1.270 86 G CA -0.449 44.192 45.100 -0.766 0.000 0.974 86 G HN 0.351 nan 8.290 nan 0.000 0.542 87 Y N -1.756 118.367 120.300 -0.296 0.000 2.689 87 Y HA 0.851 5.400 4.550 -0.001 0.000 0.333 87 Y C -0.085 175.845 175.900 0.051 0.000 1.208 87 Y CA -0.535 57.522 58.100 -0.072 0.000 1.055 87 Y CB 0.908 39.386 38.460 0.031 0.000 1.304 87 Y HN 1.858 nan 8.280 nan 0.000 0.455 88 S N 1.200 116.971 115.700 0.118 0.000 2.599 88 S HA 0.840 5.310 4.470 -0.001 0.000 0.294 88 S C -1.388 173.388 174.600 0.292 0.000 1.094 88 S CA -0.637 57.554 58.200 -0.015 0.000 0.931 88 S CB 1.958 65.131 63.200 -0.044 0.000 1.093 88 S HN 1.373 nan 8.310 nan 0.000 0.488 89 W N 0.105 121.470 121.300 0.108 0.000 2.962 89 W HA 0.780 5.439 4.660 -0.001 0.000 0.341 89 W C -1.502 174.999 176.519 -0.031 0.000 1.155 89 W CA -0.833 56.556 57.345 0.075 0.000 1.165 89 W CB 0.923 30.450 29.460 0.111 0.000 1.435 89 W HN 0.706 nan 8.180 nan 0.000 0.546 90 E N 1.834 122.243 120.200 0.348 0.000 2.272 90 E HA 0.554 4.903 4.350 -0.001 0.000 0.269 90 E C -1.229 175.470 176.600 0.166 0.000 0.877 90 E CA -1.037 55.491 56.400 0.213 0.000 0.755 90 E CB 3.472 33.204 29.700 0.053 0.000 1.192 90 E HN 0.399 nan 8.360 nan 0.000 0.422 91 R N 1.319 121.898 120.500 0.131 0.000 2.584 91 R HA 0.414 4.753 4.340 -0.001 0.000 0.276 91 R C -1.540 174.663 176.300 -0.163 0.000 1.046 91 R CA -0.473 55.589 56.100 -0.063 0.000 0.906 91 R CB 1.567 31.791 30.300 -0.127 0.000 1.215 91 R HN 0.672 nan 8.270 nan 0.000 0.449 92 S N 3.786 119.343 115.700 -0.240 0.000 2.501 92 S HA 0.643 5.112 4.470 -0.001 0.000 0.301 92 S C -0.379 173.959 174.600 -0.436 0.000 1.096 92 S CA -0.926 57.107 58.200 -0.279 0.000 1.063 92 S CB 1.678 64.759 63.200 -0.198 0.000 1.042 92 S HN 0.562 nan 8.310 nan 0.000 0.494 93 M N 3.037 122.355 119.600 -0.469 0.000 2.093 93 M HA 0.481 4.961 4.480 -0.001 0.000 0.297 93 M C -1.284 174.785 176.300 -0.386 0.000 0.938 93 M CA -0.175 54.739 55.300 -0.644 0.000 0.920 93 M CB 1.635 33.741 32.600 -0.823 0.000 1.517 93 M HN 0.589 nan 8.290 nan 0.000 0.427 94 I N 3.600 123.951 120.570 -0.366 0.000 2.354 94 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 94 I C -1.022 174.941 176.117 -0.256 0.000 1.007 94 I CA -0.727 60.440 61.300 -0.222 0.000 1.167 94 I CB 0.821 38.727 38.000 -0.156 0.000 1.320 94 I HN 0.562 nan 8.210 nan 0.000 0.458 95 Y N 3.903 124.162 120.300 -0.068 0.000 2.307 95 Y HA 0.059 4.608 4.550 -0.001 0.000 0.324 95 Y C 1.681 177.538 175.900 -0.071 0.000 1.238 95 Y CA -0.457 57.590 58.100 -0.088 0.000 1.280 95 Y CB 0.863 39.330 38.460 0.011 0.000 1.248 95 Y HN 0.594 nan 8.280 nan 0.000 0.508 96 E N -0.339 119.894 120.200 0.055 0.000 2.338 96 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 96 E C 0.224 176.917 176.600 0.155 0.000 1.007 96 E CA 1.443 57.896 56.400 0.087 0.000 0.849 96 E CB -0.151 29.601 29.700 0.086 0.000 0.774 96 E HN 0.757 nan 8.360 nan 0.000 0.506 97 D N -0.563 119.993 120.400 0.260 0.000 2.363 97 D HA 0.128 4.767 4.640 -0.001 0.000 0.214 97 D C 1.301 177.668 176.300 0.110 0.000 1.093 97 D CA 0.390 54.518 54.000 0.214 0.000 0.837 97 D CB 0.647 41.619 40.800 0.286 0.000 0.948 97 D HN 0.320 nan 8.370 nan 0.000 0.507 98 G N -0.514 108.325 108.800 0.065 0.000 2.218 98 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.216 98 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.216 98 G C 0.712 175.523 174.900 -0.149 0.000 0.994 98 G CA -0.159 44.925 45.100 -0.028 0.000 0.637 98 G HN 0.732 nan 8.290 nan 0.000 0.505 99 G N 0.207 108.848 108.800 -0.264 0.000 2.340 99 G HA2 0.474 4.433 3.960 -0.001 0.000 0.245 99 G HA3 0.474 4.433 3.960 -0.001 0.000 0.245 99 G C -0.113 174.506 174.900 -0.467 0.000 1.294 99 G CA 0.255 44.810 45.100 -0.907 0.000 0.896 99 G HN 0.761 nan 8.290 nan 0.000 0.522 100 I N 1.161 121.456 120.570 -0.458 0.000 2.533 100 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 100 I C -0.474 175.568 176.117 -0.125 0.000 1.056 100 I CA -0.670 60.525 61.300 -0.176 0.000 1.057 100 I CB 2.295 40.203 38.000 -0.154 0.000 1.240 100 I HN 0.347 nan 8.210 nan 0.000 0.423 101 C N 4.385 123.651 119.300 -0.058 0.000 2.456 101 C HA 0.576 5.035 4.460 -0.001 0.000 0.325 101 C C -0.108 174.683 174.990 -0.331 0.000 1.217 101 C CA -0.703 58.195 59.018 -0.199 0.000 1.687 101 C CB 1.222 28.849 27.740 -0.189 0.000 2.270 101 C HN 0.627 nan 8.230 nan 0.000 0.499 102 N N 0.926 119.394 118.700 -0.386 0.000 2.319 102 N HA 0.848 5.587 4.740 -0.001 0.000 0.305 102 N C -0.730 174.562 175.510 -0.362 0.000 1.103 102 N CA -0.061 52.812 53.050 -0.296 0.000 0.815 102 N CB 2.000 40.372 38.487 -0.192 0.000 1.288 102 N HN 0.966 nan 8.380 nan 0.000 0.493 103 A N 0.014 122.733 122.820 -0.169 0.000 2.587 103 A HA 0.816 5.135 4.320 -0.001 0.000 0.293 103 A C -0.772 176.867 177.584 0.090 0.000 1.087 103 A CA -0.615 51.406 52.037 -0.027 0.000 0.692 103 A CB 1.162 20.266 19.000 0.173 0.000 1.291 103 A HN 0.620 nan 8.150 nan 0.000 0.407 104 T N -0.733 113.753 114.554 -0.114 0.000 2.903 104 T HA 0.750 5.099 4.350 -0.001 0.000 0.299 104 T C -1.114 173.114 174.700 -0.788 0.000 1.093 104 T CA -0.788 61.098 62.100 -0.357 0.000 1.002 104 T CB 1.887 70.629 68.868 -0.210 0.000 1.127 104 T HN 0.787 nan 8.240 nan 0.000 0.488 105 N N 0.605 118.607 118.700 -1.164 0.000 2.287 105 N HA 0.458 5.198 4.740 -0.001 0.000 0.289 105 N C -2.348 172.769 175.510 -0.655 0.000 1.066 105 N CA -0.467 51.957 53.050 -1.044 0.000 0.841 105 N CB 2.535 39.997 38.487 -1.709 0.000 1.599 105 N HN 0.838 nan 8.380 nan 0.000 0.476 106 D N 2.630 122.800 120.400 -0.384 0.000 2.425 106 D HA 0.465 5.104 4.640 -0.001 0.000 0.240 106 D C -0.692 175.488 176.300 -0.200 0.000 1.080 106 D CA -0.247 53.599 54.000 -0.257 0.000 0.836 106 D CB 0.698 41.404 40.800 -0.157 0.000 1.125 106 D HN 0.456 nan 8.370 nan 0.000 0.525 107 I N 3.294 123.725 120.570 -0.232 0.000 2.362 107 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 107 I C 0.454 176.611 176.117 0.067 0.000 0.994 107 I CA -0.566 60.686 61.300 -0.080 0.000 1.158 107 I CB 1.845 39.742 38.000 -0.171 0.000 1.315 107 I HN 0.337 nan 8.210 nan 0.000 0.451 108 T N 3.366 118.037 114.554 0.194 0.000 2.888 108 T HA 0.744 5.093 4.350 -0.001 0.000 0.288 108 T C -0.907 174.005 174.700 0.353 0.000 1.063 108 T CA -0.867 61.375 62.100 0.236 0.000 1.010 108 T CB 2.262 71.194 68.868 0.106 0.000 1.214 108 T HN 0.296 nan 8.240 nan 0.000 0.533 109 L N 1.407 122.797 121.223 0.278 0.000 2.356 109 L HA 0.700 5.039 4.340 -0.001 0.000 0.277 109 L C -1.555 175.328 176.870 0.022 0.000 0.996 109 L CA -0.347 54.549 54.840 0.093 0.000 0.822 109 L CB 1.662 43.766 42.059 0.074 0.000 1.256 109 L HN 0.857 nan 8.230 nan 0.000 0.413 110 D N 4.171 124.550 120.400 -0.034 0.000 2.461 110 D HA 0.589 5.229 4.640 -0.001 0.000 0.240 110 D C 0.782 177.046 176.300 -0.059 0.000 1.094 110 D CA 0.872 54.857 54.000 -0.025 0.000 0.868 110 D CB 1.121 41.920 40.800 -0.002 0.000 1.062 110 D HN 0.898 nan 8.370 nan 0.000 0.530 111 G N 4.857 113.624 108.800 -0.055 0.000 2.620 111 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.315 111 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.315 111 G C 0.609 175.437 174.900 -0.120 0.000 1.179 111 G CA 0.737 45.798 45.100 -0.064 0.000 0.971 111 G HN 0.642 nan 8.290 nan 0.000 0.544 112 D N 0.042 120.372 120.400 -0.116 0.000 2.402 112 D HA 0.330 4.969 4.640 -0.001 0.000 0.216 112 D C 0.399 176.571 176.300 -0.213 0.000 1.128 112 D CA 0.432 54.336 54.000 -0.161 0.000 0.833 112 D CB -0.297 40.458 40.800 -0.075 0.000 0.971 112 D HN 0.598 nan 8.370 nan 0.000 0.503 113 C N 1.485 120.662 119.300 -0.205 0.000 2.301 113 C HA 0.467 4.927 4.460 -0.001 0.000 0.323 113 C C -0.597 174.288 174.990 -0.175 0.000 1.265 113 C CA -0.781 58.159 59.018 -0.131 0.000 1.503 113 C CB -1.090 26.633 27.740 -0.028 0.000 2.195 113 C HN 0.228 nan 8.230 nan 0.000 0.477 114 Y N 5.979 126.311 120.300 0.054 0.000 2.442 114 Y HA 0.426 4.975 4.550 -0.001 0.000 0.330 114 Y C 0.819 176.779 175.900 0.099 0.000 1.129 114 Y CA -0.151 57.994 58.100 0.076 0.000 1.365 114 Y CB 0.393 38.919 38.460 0.109 0.000 1.233 114 Y HN 0.394 nan 8.280 nan 0.000 0.529 115 I N 3.766 124.480 120.570 0.240 0.000 2.362 115 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 115 I C -0.690 175.513 176.117 0.144 0.000 0.994 115 I CA -0.914 60.480 61.300 0.156 0.000 1.158 115 I CB 0.779 38.838 38.000 0.099 0.000 1.315 115 I HN 0.593 nan 8.210 nan 0.000 0.451 116 C N 4.851 124.224 119.300 0.121 0.000 2.408 116 C HA 0.485 4.944 4.460 -0.001 0.000 0.321 116 C C 0.380 175.393 174.990 0.039 0.000 1.245 116 C CA -0.734 58.328 59.018 0.073 0.000 1.523 116 C CB 1.594 29.408 27.740 0.123 0.000 2.178 116 C HN 0.798 nan 8.230 nan 0.000 0.488 117 E N 3.273 123.454 120.200 -0.030 0.000 2.182 117 E HA 0.645 4.994 4.350 -0.001 0.000 0.258 117 E C -1.346 175.194 176.600 -0.100 0.000 0.879 117 E CA -0.276 56.101 56.400 -0.037 0.000 0.754 117 E CB 0.677 30.350 29.700 -0.045 0.000 1.162 117 E HN 0.679 nan 8.360 nan 0.000 0.419 118 I N 3.510 124.048 120.570 -0.053 0.000 2.441 118 I HA 0.461 4.630 4.170 -0.001 0.000 0.295 118 I C -0.193 175.895 176.117 -0.048 0.000 0.994 118 I CA -0.993 60.254 61.300 -0.089 0.000 1.144 118 I CB 1.740 39.741 38.000 0.002 0.000 1.314 118 I HN 0.375 nan 8.210 nan 0.000 0.445 119 R N 5.567 126.025 120.500 -0.070 0.000 2.562 119 R HA 0.600 4.940 4.340 -0.001 0.000 0.298 119 R C -2.002 174.331 176.300 0.054 0.000 0.961 119 R CA -0.495 55.587 56.100 -0.030 0.000 0.881 119 R CB 1.159 31.417 30.300 -0.070 0.000 1.159 119 R HN 0.524 nan 8.270 nan 0.000 0.450 120 F N 3.369 123.273 119.950 -0.077 0.000 2.539 120 F HA 0.494 5.020 4.527 -0.001 0.000 0.318 120 F C -1.367 174.433 175.800 0.001 0.000 1.135 120 F CA -0.512 57.488 58.000 -0.001 0.000 0.915 120 F CB 1.967 41.016 39.000 0.081 0.000 1.176 120 F HN 0.511 nan 8.300 nan 0.000 0.440 121 D N 4.575 124.809 120.400 -0.276 0.000 2.686 121 D HA 0.359 4.998 4.640 -0.001 0.000 0.249 121 D C -0.695 175.515 176.300 -0.150 0.000 1.260 121 D CA -0.370 53.578 54.000 -0.088 0.000 0.910 121 D CB 2.116 42.871 40.800 -0.075 0.000 1.323 121 D HN 0.764 nan 8.370 nan 0.000 0.561 122 G N 0.475 109.318 108.800 0.071 0.000 2.452 122 G HA2 0.660 4.619 3.960 -0.001 0.000 0.324 122 G HA3 0.660 4.619 3.960 -0.001 0.000 0.324 122 G C -0.225 174.763 174.900 0.148 0.000 1.214 122 G CA -0.608 44.592 45.100 0.166 0.000 0.947 122 G HN 0.330 nan 8.290 nan 0.000 0.478 123 V N -0.635 119.286 119.914 0.012 0.000 3.159 123 V HA 0.689 4.809 4.120 -0.001 0.000 0.308 123 V C 0.262 176.248 176.094 -0.180 0.000 1.190 123 V CA -1.161 61.127 62.300 -0.021 0.000 1.037 123 V CB 1.841 33.641 31.823 -0.039 0.000 1.060 123 V HN 0.751 nan 8.190 nan 0.000 0.437 124 N N -0.645 118.004 118.700 -0.086 0.000 2.741 124 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 124 N C -0.633 174.774 175.510 -0.172 0.000 1.112 124 N CA 1.151 54.132 53.050 -0.115 0.000 0.750 124 N CB -1.442 36.964 38.487 -0.135 0.000 1.119 124 N HN 0.756 nan 8.380 nan 0.000 0.561 125 F N 1.551 121.505 119.950 0.007 0.000 2.506 125 F HA 0.237 4.763 4.527 -0.001 0.000 0.371 125 F C -1.306 174.491 175.800 -0.005 0.000 1.078 125 F CA -1.551 56.446 58.000 -0.004 0.000 1.195 125 F CB 0.231 39.205 39.000 -0.044 0.000 1.099 125 F HN -0.112 nan 8.300 nan 0.000 0.548 126 P HA 0.059 nan 4.420 nan 0.000 0.268 126 P C 0.167 177.511 177.300 0.073 0.000 1.205 126 P CA 0.019 63.173 63.100 0.091 0.000 0.771 126 P CB 0.881 32.621 31.700 0.066 0.000 0.858 127 A N 3.370 126.218 122.820 0.047 0.000 1.978 127 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 127 A C 1.436 179.021 177.584 0.000 0.000 1.170 127 A CA 1.627 53.679 52.037 0.026 0.000 0.636 127 A CB -0.821 18.192 19.000 0.021 0.000 0.810 127 A HN 0.550 nan 8.150 nan 0.000 0.448 128 N N -0.145 118.554 118.700 -0.003 0.000 2.235 128 N HA 0.137 4.877 4.740 -0.001 0.000 0.209 128 N C 0.712 176.194 175.510 -0.046 0.000 1.122 128 N CA 0.669 53.704 53.050 -0.024 0.000 0.845 128 N CB 0.297 38.774 38.487 -0.016 0.000 1.004 128 N HN 0.410 nan 8.380 nan 0.000 0.499 129 G N 1.443 110.215 108.800 -0.046 0.000 2.580 129 G HA2 0.209 4.169 3.960 -0.001 0.000 0.278 129 G HA3 0.209 4.169 3.960 -0.001 0.000 0.278 129 G C -1.405 173.378 174.900 -0.195 0.000 1.212 129 G CA -0.859 44.179 45.100 -0.103 0.000 0.939 129 G HN -0.062 nan 8.290 nan 0.000 0.513 130 P HA -0.034 nan 4.420 nan 0.000 0.225 130 P C 1.793 178.883 177.300 -0.351 0.000 1.156 130 P CA 0.302 63.174 63.100 -0.379 0.000 0.787 130 P CB 0.238 31.597 31.700 -0.567 0.000 0.802 131 V N 0.031 119.720 119.914 -0.375 0.000 2.302 131 V HA -0.157 3.962 4.120 -0.001 0.000 0.243 131 V C 2.549 178.482 176.094 -0.269 0.000 1.036 131 V CA 1.633 63.703 62.300 -0.383 0.000 1.020 131 V CB -1.032 30.367 31.823 -0.706 0.000 0.657 131 V HN 0.014 nan 8.190 nan 0.000 0.453 132 M N -0.534 118.951 119.600 -0.193 0.000 2.394 132 M HA -0.028 4.451 4.480 -0.001 0.000 0.264 132 M C 1.791 178.025 176.300 -0.110 0.000 1.073 132 M CA 1.207 56.443 55.300 -0.108 0.000 1.111 132 M CB -0.941 31.637 32.600 -0.037 0.000 1.401 132 M HN 0.325 nan 8.290 nan 0.000 0.448 133 Q N 0.709 120.431 119.800 -0.130 0.000 2.280 133 Q HA 0.117 4.456 4.340 -0.001 0.000 0.201 133 Q C -0.118 175.796 176.000 -0.143 0.000 0.890 133 Q CA 0.018 55.749 55.803 -0.119 0.000 0.947 133 Q CB 0.148 28.824 28.738 -0.105 0.000 1.081 133 Q HN 0.480 nan 8.270 nan 0.000 0.502 134 K N 0.738 121.031 120.400 -0.179 0.000 3.257 134 K HA -0.212 4.107 4.320 -0.001 0.000 0.270 134 K C 0.112 176.602 176.600 -0.184 0.000 0.984 134 K CA 0.428 56.591 56.287 -0.206 0.000 0.739 134 K CB -1.085 31.285 32.500 -0.218 0.000 1.351 134 K HN 0.223 nan 8.250 nan 0.000 0.463 135 R N 0.344 120.732 120.500 -0.187 0.000 2.586 135 R HA 0.025 4.364 4.340 -0.001 0.000 0.336 135 R C 0.509 176.707 176.300 -0.169 0.000 1.060 135 R CA 0.283 56.287 56.100 -0.160 0.000 1.079 135 R CB 0.610 30.821 30.300 -0.148 0.000 1.317 135 R HN 0.404 nan 8.270 nan 0.000 0.568 136 T N -3.382 111.058 114.554 -0.190 0.000 2.922 136 T HA 0.355 4.704 4.350 -0.001 0.000 0.285 136 T C 1.073 175.681 174.700 -0.154 0.000 1.005 136 T CA -0.749 61.239 62.100 -0.186 0.000 1.061 136 T CB 2.163 70.898 68.868 -0.223 0.000 1.007 136 T HN -0.202 nan 8.240 nan 0.000 0.502 137 V N 1.252 121.085 119.914 -0.136 0.000 2.840 137 V HA 0.377 4.496 4.120 -0.001 0.000 0.234 137 V C 0.507 176.566 176.094 -0.059 0.000 1.159 137 V CA 0.922 63.175 62.300 -0.079 0.000 1.194 137 V CB -0.324 31.464 31.823 -0.059 0.000 0.971 137 V HN 1.160 nan 8.190 nan 0.000 0.494 138 K N -1.607 118.743 120.400 -0.083 0.000 2.642 138 K HA 0.258 4.578 4.320 -0.001 0.000 0.290 138 K C -2.178 174.390 176.600 -0.053 0.000 1.006 138 K CA -0.839 55.431 56.287 -0.029 0.000 0.869 138 K CB 0.797 33.339 32.500 0.071 0.000 1.499 138 K HN 0.023 nan 8.250 nan 0.000 0.403 139 W N 2.002 123.349 121.300 0.078 0.000 2.315 139 W HA 0.250 4.909 4.660 -0.001 0.000 0.316 139 W C 0.414 176.981 176.519 0.080 0.000 1.211 139 W CA -0.193 57.194 57.345 0.070 0.000 1.201 139 W CB 0.895 30.345 29.460 -0.016 0.000 1.184 139 W HN 0.347 nan 8.180 nan 0.000 0.544 140 E N 2.261 122.685 120.200 0.372 0.000 2.409 140 E HA 0.113 4.462 4.350 -0.001 0.000 0.257 140 E C 0.045 176.770 176.600 0.209 0.000 1.150 140 E CA -0.407 56.152 56.400 0.265 0.000 0.942 140 E CB 0.462 30.291 29.700 0.216 0.000 0.979 140 E HN 0.358 nan 8.360 nan 0.000 0.447 141 L N 1.651 122.984 121.223 0.183 0.000 2.559 141 L HA -0.069 4.270 4.340 -0.001 0.000 0.282 141 L C 0.759 177.666 176.870 0.062 0.000 1.232 141 L CA 0.429 55.353 54.840 0.140 0.000 0.885 141 L CB -0.175 41.952 42.059 0.112 0.000 1.131 141 L HN 0.469 nan 8.230 nan 0.000 0.498 142 S N 0.952 116.648 115.700 -0.007 0.000 2.566 142 S HA 0.707 5.177 4.470 -0.001 0.000 0.298 142 S C -0.459 174.176 174.600 0.058 0.000 1.083 142 S CA -0.834 57.321 58.200 -0.076 0.000 0.978 142 S CB 2.169 64.983 63.200 -0.645 0.000 1.073 142 S HN 0.479 nan 8.310 nan 0.000 0.491 143 T N 1.560 116.208 114.554 0.155 0.000 2.847 143 T HA 0.424 4.774 4.350 -0.001 0.000 0.291 143 T C -0.912 173.929 174.700 0.235 0.000 0.998 143 T CA -0.486 61.691 62.100 0.128 0.000 0.967 143 T CB 1.196 70.115 68.868 0.086 0.000 0.954 143 T HN 0.763 nan 8.240 nan 0.000 0.441 144 E N 2.855 123.177 120.200 0.204 0.000 2.216 144 E HA 0.309 4.659 4.350 -0.001 0.000 0.279 144 E C -0.598 176.015 176.600 0.021 0.000 0.997 144 E CA -0.884 55.646 56.400 0.217 0.000 0.817 144 E CB 0.512 30.430 29.700 0.363 0.000 1.096 144 E HN 0.198 nan 8.360 nan 0.000 0.393 145 K N 4.315 124.705 120.400 -0.016 0.000 2.307 145 K HA 0.382 4.702 4.320 -0.001 0.000 0.263 145 K C -0.939 175.520 176.600 -0.236 0.000 0.973 145 K CA -0.779 55.405 56.287 -0.171 0.000 0.846 145 K CB 1.206 33.678 32.500 -0.047 0.000 1.100 145 K HN 0.414 nan 8.250 nan 0.000 0.438 146 L N 4.137 125.049 121.223 -0.518 0.000 2.329 146 L HA 0.528 4.867 4.340 -0.001 0.000 0.279 146 L C -0.616 176.024 176.870 -0.384 0.000 1.014 146 L CA -0.899 53.685 54.840 -0.426 0.000 0.814 146 L CB 0.858 42.584 42.059 -0.555 0.000 1.257 146 L HN 0.528 nan 8.230 nan 0.000 0.424 147 Y N 0.560 120.722 120.300 -0.229 0.000 2.571 147 Y HA 0.805 5.354 4.550 -0.001 0.000 0.341 147 Y C -1.103 174.777 175.900 -0.034 0.000 1.076 147 Y CA -1.566 56.498 58.100 -0.059 0.000 1.029 147 Y CB 0.940 39.468 38.460 0.114 0.000 1.308 147 Y HN 0.171 nan 8.280 nan 0.000 0.461 148 V N 3.723 123.684 119.914 0.078 0.000 2.607 148 V HA 0.595 4.715 4.120 -0.001 0.000 0.289 148 V C -0.203 175.934 176.094 0.072 0.000 1.053 148 V CA -0.467 61.816 62.300 -0.028 0.000 0.996 148 V CB 1.299 33.130 31.823 0.013 0.000 0.995 148 V HN 0.856 nan 8.190 nan 0.000 0.476 149 R N 2.665 123.155 120.500 -0.016 0.000 2.566 149 R HA 0.328 4.667 4.340 -0.001 0.000 0.271 149 R C -1.020 175.290 176.300 0.016 0.000 1.071 149 R CA -0.508 55.627 56.100 0.058 0.000 0.915 149 R CB 1.350 31.729 30.300 0.133 0.000 1.228 149 R HN 0.764 nan 8.270 nan 0.000 0.449 150 D N 2.851 123.271 120.400 0.033 0.000 2.751 150 D HA -0.180 4.459 4.640 -0.001 0.000 0.233 150 D C 0.670 176.982 176.300 0.019 0.000 1.149 150 D CA 2.057 56.071 54.000 0.024 0.000 0.682 150 D CB -1.032 39.779 40.800 0.019 0.000 1.068 150 D HN 1.060 nan 8.370 nan 0.000 0.429 151 G N -2.152 106.661 108.800 0.021 0.000 2.162 151 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 151 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 151 G C 0.491 175.414 174.900 0.038 0.000 0.976 151 G CA 1.312 46.430 45.100 0.030 0.000 0.655 151 G HN 1.311 nan 8.290 nan 0.000 0.533 152 V N -3.173 116.739 119.914 -0.003 0.000 3.164 152 V HA 0.933 5.052 4.120 -0.001 0.000 0.313 152 V C -0.123 175.851 176.094 -0.199 0.000 1.188 152 V CA -1.373 60.910 62.300 -0.029 0.000 1.058 152 V CB 2.054 33.888 31.823 0.019 0.000 1.110 152 V HN 0.855 nan 8.190 nan 0.000 0.453 153 L N 1.561 122.574 121.223 -0.350 0.000 2.296 153 L HA 0.673 5.012 4.340 -0.001 0.000 0.286 153 L C -0.169 176.554 176.870 -0.246 0.000 1.023 153 L CA -0.019 54.546 54.840 -0.458 0.000 0.812 153 L CB 1.031 42.511 42.059 -0.964 0.000 1.223 153 L HN 0.834 nan 8.230 nan 0.000 0.421 154 K N 2.627 122.765 120.400 -0.436 0.000 2.281 154 K HA 0.829 5.148 4.320 -0.001 0.000 0.242 154 K C -0.945 175.399 176.600 -0.426 0.000 0.971 154 K CA -0.729 55.258 56.287 -0.501 0.000 0.834 154 K CB 2.043 34.058 32.500 -0.809 0.000 1.181 154 K HN 0.757 nan 8.250 nan 0.000 0.435 155 S N 0.067 115.639 115.700 -0.213 0.000 2.579 155 S HA 0.605 5.074 4.470 -0.001 0.000 0.272 155 S C -1.840 172.761 174.600 0.001 0.000 1.141 155 S CA -1.010 57.162 58.200 -0.047 0.000 0.843 155 S CB 1.768 65.040 63.200 0.119 0.000 1.122 155 S HN 0.635 nan 8.310 nan 0.000 0.468 156 D N -0.909 119.519 120.400 0.046 0.000 2.596 156 D HA 0.761 5.400 4.640 -0.001 0.000 0.234 156 D C -0.433 175.819 176.300 -0.080 0.000 1.181 156 D CA -0.768 53.220 54.000 -0.020 0.000 0.856 156 D CB 1.254 42.061 40.800 0.012 0.000 1.498 156 D HN 0.917 nan 8.370 nan 0.000 0.446 157 G N -0.512 108.116 108.800 -0.286 0.000 2.719 157 G HA2 0.500 4.460 3.960 -0.001 0.000 0.298 157 G HA3 0.500 4.460 3.960 -0.001 0.000 0.298 157 G C -1.443 173.059 174.900 -0.663 0.000 1.411 157 G CA -1.106 43.660 45.100 -0.556 0.000 0.991 157 G HN 0.474 nan 8.290 nan 0.000 0.509 158 N N 1.352 119.870 118.700 -0.304 0.000 2.699 158 N HA 0.382 5.121 4.740 -0.001 0.000 0.232 158 N C -1.041 174.509 175.510 0.067 0.000 1.027 158 N CA -0.503 52.464 53.050 -0.139 0.000 0.920 158 N CB 0.966 39.440 38.487 -0.021 0.000 1.148 158 N HN 0.357 nan 8.380 nan 0.000 0.509 159 Y N 1.009 121.298 120.300 -0.018 0.000 2.458 159 Y HA 0.742 5.292 4.550 -0.001 0.000 0.322 159 Y C 0.340 176.392 175.900 0.254 0.000 1.259 159 Y CA -2.083 56.035 58.100 0.030 0.000 1.302 159 Y CB 1.094 39.379 38.460 -0.291 0.000 1.314 159 Y HN 0.267 nan 8.280 nan 0.000 0.509 160 A N 1.625 124.799 122.820 0.589 0.000 2.459 160 A HA 0.653 4.972 4.320 -0.001 0.000 0.296 160 A C -1.678 176.148 177.584 0.403 0.000 1.039 160 A CA -0.671 51.624 52.037 0.431 0.000 0.698 160 A CB 0.774 19.917 19.000 0.238 0.000 1.261 160 A HN 0.707 nan 8.150 nan 0.000 0.405 161 L N 2.682 123.964 121.223 0.098 0.000 2.275 161 L HA 0.434 4.773 4.340 -0.001 0.000 0.288 161 L C 0.971 177.864 176.870 0.038 0.000 1.046 161 L CA -0.427 54.300 54.840 -0.189 0.000 0.805 161 L CB 1.772 43.566 42.059 -0.440 0.000 1.193 161 L HN 0.877 nan 8.230 nan 0.000 0.426 162 S N 4.593 120.283 115.700 -0.017 0.000 2.565 162 S HA 0.559 5.028 4.470 -0.001 0.000 0.276 162 S C -0.369 174.120 174.600 -0.184 0.000 1.326 162 S CA -0.771 57.293 58.200 -0.228 0.000 1.045 162 S CB 0.832 63.924 63.200 -0.179 0.000 0.918 162 S HN 0.448 nan 8.310 nan 0.000 0.505 163 L N 1.718 122.817 121.223 -0.208 0.000 2.334 163 L HA 0.466 4.806 4.340 -0.001 0.000 0.270 163 L C 0.587 177.384 176.870 -0.123 0.000 1.018 163 L CA -0.950 53.803 54.840 -0.145 0.000 0.811 163 L CB 1.052 43.037 42.059 -0.122 0.000 1.271 163 L HN 0.720 nan 8.230 nan 0.000 0.443 164 E N 1.034 121.172 120.200 -0.103 0.000 2.417 164 E HA 0.143 4.492 4.350 -0.001 0.000 0.261 164 E C 0.819 177.378 176.600 -0.068 0.000 1.000 164 E CA 0.858 57.212 56.400 -0.077 0.000 0.919 164 E CB 0.408 30.065 29.700 -0.071 0.000 0.955 164 E HN 0.873 nan 8.360 nan 0.000 0.455 165 G N 2.342 111.110 108.800 -0.054 0.000 2.179 165 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.260 165 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.260 165 G C 0.532 175.405 174.900 -0.046 0.000 0.977 165 G CA -0.031 45.043 45.100 -0.043 0.000 0.641 165 G HN 1.244 nan 8.290 nan 0.000 0.533 166 G N -1.931 106.827 108.800 -0.070 0.000 2.497 166 G HA2 0.579 4.538 3.960 -0.001 0.000 0.686 166 G HA3 0.579 4.538 3.960 -0.001 0.000 0.686 166 G C 0.938 175.776 174.900 -0.103 0.000 1.288 166 G CA 1.027 46.079 45.100 -0.080 0.000 0.899 166 G HN 2.625 nan 8.290 nan 0.000 0.608 167 G N -0.904 107.827 108.800 -0.114 0.000 2.795 167 G HA2 0.381 4.340 3.960 -0.001 0.000 0.664 167 G HA3 0.381 4.340 3.960 -0.001 0.000 0.664 167 G C -0.567 174.169 174.900 -0.273 0.000 1.381 167 G CA 0.607 45.664 45.100 -0.071 0.000 0.853 167 G HN 1.995 nan 8.290 nan 0.000 0.545 168 H N -1.534 117.588 119.070 0.086 0.000 2.797 168 H HA 0.664 5.219 4.556 -0.001 0.000 0.372 168 H C -1.026 174.423 175.328 0.202 0.000 1.168 168 H CA -0.447 55.673 56.048 0.120 0.000 1.163 168 H CB 1.957 31.785 29.762 0.110 0.000 1.778 168 H HN 0.744 nan 8.280 nan 0.000 0.551 169 Y N 1.517 121.923 120.300 0.177 0.000 2.326 169 Y HA 0.452 5.002 4.550 -0.001 0.000 0.329 169 Y C -0.826 175.223 175.900 0.248 0.000 0.973 169 Y CA -0.999 57.203 58.100 0.170 0.000 1.162 169 Y CB 0.722 39.242 38.460 0.099 0.000 1.147 169 Y HN 0.558 nan 8.280 nan 0.000 0.456 170 R N 4.201 124.705 120.500 0.006 0.000 2.404 170 R HA 0.656 4.996 4.340 -0.001 0.000 0.291 170 R C -1.283 174.953 176.300 -0.108 0.000 1.025 170 R CA -0.503 55.609 56.100 0.019 0.000 0.991 170 R CB 1.302 31.632 30.300 0.049 0.000 1.053 170 R HN 0.736 nan 8.270 nan 0.000 0.479 171 C N 2.138 121.429 119.300 -0.015 0.000 2.535 171 C HA 0.378 4.838 4.460 -0.001 0.000 0.319 171 C C -1.393 173.554 174.990 -0.071 0.000 1.171 171 C CA -0.746 58.157 59.018 -0.192 0.000 1.394 171 C CB 1.240 28.831 27.740 -0.249 0.000 1.990 171 C HN 0.730 nan 8.230 nan 0.000 0.466 172 D N 3.836 124.150 120.400 -0.144 0.000 2.232 172 D HA 0.424 5.064 4.640 -0.001 0.000 0.242 172 D C -0.754 175.475 176.300 -0.118 0.000 1.093 172 D CA 0.182 54.101 54.000 -0.135 0.000 0.845 172 D CB 0.952 41.676 40.800 -0.127 0.000 1.124 172 D HN 0.354 nan 8.370 nan 0.000 0.467 173 F N 2.080 121.736 119.950 -0.490 0.000 2.420 173 F HA 0.331 4.858 4.527 -0.001 0.000 0.342 173 F C 0.713 176.318 175.800 -0.326 0.000 1.113 173 F CA -0.513 57.229 58.000 -0.431 0.000 1.059 173 F CB 1.301 39.950 39.000 -0.584 0.000 1.128 173 F HN -0.174 nan 8.300 nan 0.000 0.475 174 K N 3.217 123.518 120.400 -0.166 0.000 2.545 174 K HA 0.504 4.823 4.320 -0.001 0.000 0.252 174 K C -1.047 175.444 176.600 -0.181 0.000 0.948 174 K CA -0.547 55.660 56.287 -0.135 0.000 0.827 174 K CB 2.165 34.597 32.500 -0.113 0.000 1.128 174 K HN 0.521 nan 8.250 nan 0.000 0.429 175 T N 1.176 115.603 114.554 -0.211 0.000 2.863 175 T HA 0.424 4.774 4.350 -0.001 0.000 0.285 175 T C -0.437 174.040 174.700 -0.372 0.000 1.009 175 T CA -0.501 61.387 62.100 -0.353 0.000 0.989 175 T CB 1.769 70.281 68.868 -0.593 0.000 1.004 175 T HN 0.313 nan 8.240 nan 0.000 0.455 176 T N 2.776 117.136 114.554 -0.322 0.000 2.792 176 T HA 0.526 4.875 4.350 -0.001 0.000 0.280 176 T C -1.201 173.385 174.700 -0.190 0.000 0.990 176 T CA -0.500 61.463 62.100 -0.228 0.000 0.960 176 T CB 0.346 69.161 68.868 -0.089 0.000 0.939 176 T HN 0.403 nan 8.240 nan 0.000 0.439 177 Y N 1.928 122.305 120.300 0.128 0.000 2.341 177 Y HA 0.522 5.072 4.550 -0.001 0.000 0.337 177 Y C 0.668 176.730 175.900 0.270 0.000 1.014 177 Y CA -0.991 57.299 58.100 0.317 0.000 1.111 177 Y CB 1.273 39.935 38.460 0.337 0.000 1.194 177 Y HN 0.344 nan 8.280 nan 0.000 0.462 178 K N 2.536 123.252 120.400 0.528 0.000 2.572 178 K HA 0.655 4.974 4.320 -0.001 0.000 0.244 178 K C -0.665 176.130 176.600 0.326 0.000 0.965 178 K CA -0.697 55.809 56.287 0.365 0.000 0.943 178 K CB 1.660 34.283 32.500 0.205 0.000 1.154 178 K HN 0.774 nan 8.250 nan 0.000 0.447 179 A N 2.535 125.483 122.820 0.214 0.000 2.498 179 A HA 0.029 4.348 4.320 -0.001 0.000 0.239 179 A C 0.453 178.022 177.584 -0.024 0.000 1.068 179 A CA 0.151 52.144 52.037 -0.073 0.000 0.766 179 A CB 0.189 18.913 19.000 -0.459 0.000 1.003 179 A HN 0.782 nan 8.150 nan 0.000 0.497 180 K N 0.701 121.066 120.400 -0.058 0.000 2.458 180 K HA 0.045 4.365 4.320 -0.001 0.000 0.194 180 K C 0.258 176.821 176.600 -0.062 0.000 1.024 180 K CA 0.713 56.971 56.287 -0.047 0.000 1.108 180 K CB -0.206 32.260 32.500 -0.055 0.000 0.846 180 K HN 0.783 nan 8.250 nan 0.000 0.518 181 K N -1.964 118.382 120.400 -0.090 0.000 2.533 181 K HA 0.289 4.609 4.320 -0.001 0.000 0.284 181 K C -0.844 175.698 176.600 -0.097 0.000 1.025 181 K CA -0.977 55.262 56.287 -0.081 0.000 0.900 181 K CB 1.185 33.635 32.500 -0.084 0.000 1.519 181 K HN -0.294 nan 8.250 nan 0.000 0.432 182 V N 2.042 121.913 119.914 -0.072 0.000 2.479 182 V HA 0.207 4.326 4.120 -0.001 0.000 0.281 182 V C 0.234 176.265 176.094 -0.106 0.000 1.031 182 V CA -0.209 62.051 62.300 -0.067 0.000 1.038 182 V CB 0.384 32.184 31.823 -0.039 0.000 0.981 182 V HN 0.563 nan 8.190 nan 0.000 0.478 183 V N 2.433 122.266 119.914 -0.136 0.000 3.126 183 V HA 0.593 4.713 4.120 -0.001 0.000 0.314 183 V C -0.304 175.739 176.094 -0.085 0.000 1.138 183 V CA -1.145 61.054 62.300 -0.169 0.000 1.034 183 V CB 1.769 33.375 31.823 -0.363 0.000 1.075 183 V HN 0.771 nan 8.190 nan 0.000 0.442 184 Q N 0.891 120.647 119.800 -0.074 0.000 2.337 184 Q HA 0.442 4.782 4.340 -0.001 0.000 0.270 184 Q C -1.086 174.925 176.000 0.019 0.000 1.002 184 Q CA -0.235 55.553 55.803 -0.025 0.000 0.888 184 Q CB 0.832 29.550 28.738 -0.033 0.000 1.222 184 Q HN 0.732 nan 8.270 nan 0.000 0.400 185 L N 6.737 127.989 121.223 0.048 0.000 2.312 185 L HA 0.513 4.852 4.340 -0.001 0.000 0.281 185 L C -1.891 175.005 176.870 0.044 0.000 1.070 185 L CA -2.085 52.801 54.840 0.076 0.000 0.805 185 L CB 0.982 43.076 42.059 0.059 0.000 1.174 185 L HN 0.645 nan 8.230 nan 0.000 0.434 186 P HA 0.190 nan 4.420 nan 0.000 0.278 186 P C -1.048 176.319 177.300 0.113 0.000 1.258 186 P CA -0.603 62.528 63.100 0.052 0.000 0.811 186 P CB 1.074 32.815 31.700 0.068 0.000 1.063 187 D N -0.285 120.197 120.400 0.136 0.000 2.371 187 D HA 0.043 4.682 4.640 -0.001 0.000 0.242 187 D C -0.055 176.443 176.300 0.328 0.000 1.218 187 D CA 0.130 54.249 54.000 0.197 0.000 0.945 187 D CB 0.248 41.146 40.800 0.163 0.000 1.137 187 D HN 0.350 nan 8.370 nan 0.000 0.464 188 Y N 1.894 122.306 120.300 0.187 0.000 2.717 188 Y HA -0.036 4.513 4.550 -0.001 0.000 0.330 188 Y C 0.652 176.699 175.900 0.244 0.000 1.217 188 Y CA 0.813 59.023 58.100 0.182 0.000 1.506 188 Y CB 0.092 38.620 38.460 0.114 0.000 1.268 188 Y HN 0.349 nan 8.280 nan 0.000 0.561 189 H N 1.311 120.265 119.070 -0.194 0.000 2.918 189 H HA 0.594 5.150 4.556 -0.001 0.000 0.303 189 H C -1.577 173.647 175.328 -0.173 0.000 1.380 189 H CA -0.718 55.296 56.048 -0.057 0.000 1.134 189 H CB 0.824 30.597 29.762 0.019 0.000 1.842 189 H HN 0.524 nan 8.280 nan 0.000 0.533 190 S N 0.132 115.816 115.700 -0.028 0.000 2.600 190 S HA 0.695 5.164 4.470 -0.001 0.000 0.300 190 S C -0.852 173.690 174.600 -0.097 0.000 1.087 190 S CA -0.740 57.400 58.200 -0.100 0.000 0.965 190 S CB 2.060 65.266 63.200 0.011 0.000 1.089 190 S HN 0.488 nan 8.310 nan 0.000 0.496 191 V N 1.815 121.618 119.914 -0.186 0.000 2.531 191 V HA 0.452 4.572 4.120 -0.001 0.000 0.301 191 V C -1.136 174.666 176.094 -0.488 0.000 1.034 191 V CA -0.707 61.372 62.300 -0.369 0.000 0.865 191 V CB 1.753 33.330 31.823 -0.410 0.000 0.995 191 V HN 0.913 nan 8.190 nan 0.000 0.424 192 D N 3.305 123.475 120.400 -0.384 0.000 2.210 192 D HA 0.501 5.140 4.640 -0.001 0.000 0.249 192 D C -0.338 175.712 176.300 -0.417 0.000 1.078 192 D CA 0.013 53.848 54.000 -0.275 0.000 0.875 192 D CB 0.754 41.553 40.800 -0.001 0.000 1.175 192 D HN 0.622 nan 8.370 nan 0.000 0.440 193 H N 0.564 119.589 119.070 -0.075 0.000 2.821 193 H HA 0.364 4.919 4.556 -0.001 0.000 0.373 193 H C -0.650 174.694 175.328 0.025 0.000 1.165 193 H CA -0.678 55.323 56.048 -0.079 0.000 1.154 193 H CB 2.601 32.251 29.762 -0.185 0.000 1.765 193 H HN 0.465 nan 8.280 nan 0.000 0.549 194 H N 1.841 120.983 119.070 0.120 0.000 2.782 194 H HA 0.421 4.976 4.556 -0.001 0.000 0.347 194 H C -1.492 173.897 175.328 0.102 0.000 1.038 194 H CA -0.600 55.511 56.048 0.105 0.000 1.255 194 H CB 2.152 32.002 29.762 0.146 0.000 1.623 194 H HN 0.584 nan 8.280 nan 0.000 0.525 195 I N 4.223 124.598 120.570 -0.326 0.000 2.545 195 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 195 I C -1.322 174.642 176.117 -0.255 0.000 1.040 195 I CA -0.464 60.701 61.300 -0.226 0.000 1.068 195 I CB 1.967 39.906 38.000 -0.101 0.000 1.251 195 I HN 0.720 nan 8.210 nan 0.000 0.424 196 E N 7.069 127.187 120.200 -0.136 0.000 2.304 196 E HA 0.402 4.752 4.350 -0.001 0.000 0.277 196 E C -1.483 175.134 176.600 0.027 0.000 0.898 196 E CA -0.699 55.662 56.400 -0.065 0.000 0.764 196 E CB 2.029 31.664 29.700 -0.108 0.000 1.216 196 E HN 0.553 nan 8.360 nan 0.000 0.419 197 I N 6.184 126.793 120.570 0.065 0.000 2.363 197 I HA 0.027 4.196 4.170 -0.001 0.000 0.292 197 I C 1.159 177.274 176.117 -0.002 0.000 1.075 197 I CA -0.298 61.034 61.300 0.053 0.000 1.333 197 I CB 0.511 38.565 38.000 0.090 0.000 1.415 197 I HN 0.653 nan 8.210 nan 0.000 0.502 198 I N 3.883 124.400 120.570 -0.088 0.000 2.406 198 I HA -0.045 4.124 4.170 -0.001 0.000 0.249 198 I C 1.084 177.125 176.117 -0.127 0.000 1.122 198 I CA 1.120 62.315 61.300 -0.175 0.000 1.431 198 I CB -0.796 36.961 38.000 -0.406 0.000 1.087 198 I HN 0.666 nan 8.210 nan 0.000 0.424 199 S N 0.271 115.904 115.700 -0.112 0.000 2.565 199 S HA 0.655 5.125 4.470 -0.001 0.000 0.269 199 S C -0.870 173.630 174.600 -0.167 0.000 1.153 199 S CA -0.748 57.348 58.200 -0.173 0.000 0.835 199 S CB 2.246 65.342 63.200 -0.173 0.000 1.122 199 S HN 0.478 nan 8.310 nan 0.000 0.462 200 H N -1.455 117.423 119.070 -0.320 0.000 3.037 200 H HA 0.709 5.264 4.556 -0.001 0.000 0.336 200 H C -1.492 173.598 175.328 -0.397 0.000 1.323 200 H CA -0.852 54.917 56.048 -0.464 0.000 1.159 200 H CB 0.275 29.497 29.762 -0.900 0.000 1.882 200 H HN 0.632 nan 8.280 nan 0.000 0.535 201 D N 0.370 120.621 120.400 -0.249 0.000 2.433 201 D HA 0.094 4.733 4.640 -0.001 0.000 0.255 201 D C 1.213 177.443 176.300 -0.118 0.000 1.226 201 D CA -0.619 53.265 54.000 -0.193 0.000 1.015 201 D CB 1.052 41.782 40.800 -0.118 0.000 1.091 201 D HN 0.846 nan 8.370 nan 0.000 0.527 202 K N -0.374 119.983 120.400 -0.072 0.000 2.089 202 K HA -0.249 4.071 4.320 -0.001 0.000 0.210 202 K C 0.262 176.906 176.600 0.074 0.000 1.048 202 K CA 1.911 58.197 56.287 -0.001 0.000 0.926 202 K CB -0.525 31.970 32.500 -0.009 0.000 0.714 202 K HN 0.524 nan 8.250 nan 0.000 0.448 203 D N -1.621 118.816 120.400 0.062 0.000 2.462 203 D HA -0.002 4.638 4.640 -0.001 0.000 0.221 203 D C -0.577 175.855 176.300 0.220 0.000 1.173 203 D CA -0.709 53.371 54.000 0.133 0.000 0.831 203 D CB -0.356 40.476 40.800 0.053 0.000 1.001 203 D HN 0.330 nan 8.370 nan 0.000 0.499 204 Y N -0.190 120.069 120.300 -0.069 0.000 4.409 204 Y HA -0.321 4.228 4.550 -0.001 0.000 0.228 204 Y C 1.753 177.599 175.900 -0.090 0.000 1.108 204 Y CA 0.535 58.531 58.100 -0.173 0.000 1.955 204 Y CB -2.665 35.624 38.460 -0.284 0.000 1.615 204 Y HN 0.060 nan 8.280 nan 0.000 0.665 205 S N -0.424 115.310 115.700 0.056 0.000 2.419 205 S HA -0.080 4.390 4.470 -0.001 0.000 0.233 205 S C 0.732 175.348 174.600 0.027 0.000 1.016 205 S CA 1.164 59.398 58.200 0.057 0.000 0.974 205 S CB -0.040 63.180 63.200 0.033 0.000 0.786 205 S HN 0.478 nan 8.310 nan 0.000 0.492 206 N N 0.708 119.384 118.700 -0.039 0.000 2.352 206 N HA 0.471 5.211 4.740 -0.001 0.000 0.291 206 N C -1.613 173.815 175.510 -0.137 0.000 1.040 206 N CA -0.121 52.889 53.050 -0.066 0.000 0.864 206 N CB 2.481 40.932 38.487 -0.061 0.000 1.440 206 N HN -0.104 nan 8.380 nan 0.000 0.483 207 V N 2.118 121.947 119.914 -0.143 0.000 2.760 207 V HA 0.368 4.487 4.120 -0.001 0.000 0.309 207 V C -0.242 175.789 176.094 -0.104 0.000 1.077 207 V CA -0.963 61.221 62.300 -0.192 0.000 0.910 207 V CB 2.488 34.080 31.823 -0.384 0.000 1.008 207 V HN 0.628 nan 8.190 nan 0.000 0.424 208 N N 3.732 122.385 118.700 -0.078 0.000 2.424 208 N HA 0.547 5.286 4.740 -0.001 0.000 0.271 208 N C -1.666 173.858 175.510 0.024 0.000 0.985 208 N CA -0.446 52.594 53.050 -0.016 0.000 0.921 208 N CB 1.834 40.312 38.487 -0.016 0.000 1.149 208 N HN 0.532 nan 8.380 nan 0.000 0.492 209 L N 3.796 125.078 121.223 0.099 0.000 2.365 209 L HA 0.490 4.829 4.340 -0.001 0.000 0.273 209 L C -1.357 175.689 176.870 0.292 0.000 1.000 209 L CA -0.500 54.428 54.840 0.147 0.000 0.819 209 L CB 1.372 43.511 42.059 0.132 0.000 1.284 209 L HN 0.596 nan 8.230 nan 0.000 0.418 210 H N 2.982 122.054 119.070 0.004 0.000 2.572 210 H HA 0.637 5.192 4.556 -0.001 0.000 0.359 210 H C -1.073 174.254 175.328 -0.002 0.000 1.134 210 H CA -0.592 55.456 56.048 -0.000 0.000 1.187 210 H CB 1.776 31.548 29.762 0.017 0.000 1.597 210 H HN 0.572 nan 8.280 nan 0.000 0.524 211 E N 1.792 122.043 120.200 0.084 0.000 2.293 211 E HA 0.223 4.572 4.350 -0.001 0.000 0.270 211 E C -1.432 175.262 176.600 0.156 0.000 0.879 211 E CA -0.645 55.804 56.400 0.082 0.000 0.756 211 E CB 2.131 31.852 29.700 0.034 0.000 1.208 211 E HN 0.703 nan 8.360 nan 0.000 0.428 212 H N 1.782 120.911 119.070 0.098 0.000 2.589 212 H HA 0.691 5.246 4.556 -0.001 0.000 0.351 212 H C -1.918 173.467 175.328 0.096 0.000 1.074 212 H CA -0.433 55.677 56.048 0.104 0.000 1.203 212 H CB 1.716 31.563 29.762 0.142 0.000 1.558 212 H HN 0.555 nan 8.280 nan 0.000 0.522 213 A N 4.493 127.091 122.820 -0.370 0.000 2.455 213 A HA 0.491 4.811 4.320 -0.001 0.000 0.300 213 A C -1.289 176.023 177.584 -0.452 0.000 1.040 213 A CA -0.784 51.057 52.037 -0.327 0.000 0.697 213 A CB 1.680 20.622 19.000 -0.097 0.000 1.265 213 A HN 0.823 nan 8.150 nan 0.000 0.407 214 E N 1.283 121.203 120.200 -0.466 0.000 2.290 214 E HA 0.688 5.037 4.350 -0.001 0.000 0.274 214 E C -0.515 175.663 176.600 -0.703 0.000 0.889 214 E CA -0.843 55.254 56.400 -0.504 0.000 0.760 214 E CB 1.925 31.383 29.700 -0.404 0.000 1.206 214 E HN 0.971 nan 8.360 nan 0.000 0.419 215 A N 3.596 125.949 122.820 -0.779 0.000 2.316 215 A HA 0.539 4.858 4.320 -0.001 0.000 0.284 215 A C -0.743 176.384 177.584 -0.762 0.000 1.115 215 A CA -0.395 51.170 52.037 -0.786 0.000 0.812 215 A CB 0.422 18.666 19.000 -1.259 0.000 1.064 215 A HN 0.695 nan 8.150 nan 0.000 0.489 216 H N 0.144 119.133 119.070 -0.136 0.000 2.961 216 H HA 0.655 5.211 4.556 -0.001 0.000 0.371 216 H C -0.308 175.034 175.328 0.024 0.000 1.190 216 H CA -0.008 56.008 56.048 -0.052 0.000 1.138 216 H CB 2.108 31.846 29.762 -0.039 0.000 1.816 216 H HN 0.881 nan 8.280 nan 0.000 0.551 217 S N 0.000 115.805 115.700 0.175 0.000 2.498 217 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 217 S CA 0.000 58.297 58.200 0.162 0.000 1.107 217 S CB 0.000 63.288 63.200 0.146 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517