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 2qcz_1_A DATA FIRST_RESID 22 DATA SEQUENCE EGFVVKDIHF EGLQRVAVGA ALLSMPVRTG DTVNDEDISN TIRALFATGN DATA SEQUENCE FEDVRVLRDG DTLLVQVKER PTIASITFSG NKSVKDDMLK QNLEASGVRV DATA SEQUENCE GESLDRTTIA DIEKGLEDFY YSVGKYSASV KAVVTPLPRN RVDLKLVFQE DATA SEQUENCE GVSAEIQQIN IVGNHAFTTD ELISHFQLXX XXXXXXXXXX XXXXXQKLAG DATA SEQUENCE DLETLRSYYL DRGYARFNID STQVSLTPDK KGIYVTVNIT EGDQYKLSGV DATA SEQUENCE EVSGNLAGHS AEIEQLTKXE PGELYNGTKV TKMEDDIKKL LGRYGYAYPR DATA SEQUENCE VQSMPEINDA XXTVKLRVNV DAGNRFYVRK 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.623 176.600 0.039 0.000 1.382 22 E CA 0.000 56.418 56.400 0.029 0.000 0.976 22 E CB 0.000 29.719 29.700 0.031 0.000 0.812 23 G N -0.033 108.806 108.800 0.065 0.000 2.340 23 G HA2 0.469 4.429 3.960 -0.001 0.000 0.298 23 G HA3 0.469 4.429 3.960 -0.001 0.000 0.298 23 G C -1.917 173.092 174.900 0.182 0.000 1.498 23 G CA -0.235 44.915 45.100 0.083 0.000 0.847 23 G HN 0.716 nan 8.290 nan 0.000 0.594 24 F N 0.651 120.589 119.950 -0.020 0.000 3.075 24 F HA 0.412 4.938 4.527 -0.001 0.000 0.327 24 F C -0.572 175.211 175.800 -0.028 0.000 1.038 24 F CA -1.126 56.858 58.000 -0.026 0.000 1.285 24 F CB 0.566 39.548 39.000 -0.030 0.000 1.570 24 F HN 0.873 nan 8.300 nan 0.000 0.762 25 V N 3.887 123.675 119.914 -0.210 0.000 2.415 25 V HA 0.405 4.525 4.120 -0.001 0.000 0.267 25 V C 0.060 175.824 176.094 -0.551 0.000 1.042 25 V CA -0.557 61.539 62.300 -0.340 0.000 1.000 25 V CB 0.539 32.285 31.823 -0.128 0.000 1.015 25 V HN 0.561 nan 8.190 nan 0.000 0.478 26 V N 5.891 125.402 119.914 -0.673 0.000 2.421 26 V HA 0.132 4.252 4.120 -0.001 0.000 0.271 26 V C 1.332 177.283 176.094 -0.238 0.000 1.031 26 V CA 0.043 62.021 62.300 -0.538 0.000 1.032 26 V CB 0.285 31.854 31.823 -0.423 0.000 1.009 26 V HN 0.940 nan 8.190 nan 0.000 0.477 27 K N 2.889 123.204 120.400 -0.141 0.000 2.305 27 K HA 0.078 4.398 4.320 -0.001 0.000 0.199 27 K C 0.329 176.886 176.600 -0.073 0.000 1.047 27 K CA 0.658 56.898 56.287 -0.078 0.000 0.976 27 K CB -0.015 32.463 32.500 -0.036 0.000 0.765 27 K HN 1.038 nan 8.250 nan 0.000 0.474 28 D N -2.023 118.320 120.400 -0.095 0.000 2.807 28 D HA 0.144 4.784 4.640 -0.001 0.000 0.279 28 D C -0.981 175.248 176.300 -0.118 0.000 1.247 28 D CA -0.555 53.394 54.000 -0.085 0.000 0.749 28 D CB 0.447 41.200 40.800 -0.078 0.000 1.264 28 D HN -0.131 nan 8.370 nan 0.000 0.421 29 I N 0.251 120.785 120.570 -0.060 0.000 2.498 29 I HA 0.357 4.527 4.170 -0.001 0.000 0.290 29 I C -0.475 175.652 176.117 0.015 0.000 1.032 29 I CA -0.643 60.594 61.300 -0.106 0.000 1.073 29 I CB 1.842 39.788 38.000 -0.091 0.000 1.251 29 I HN 0.262 nan 8.210 nan 0.000 0.426 30 H N 5.119 124.053 119.070 -0.228 0.000 2.529 30 H HA 0.564 5.119 4.556 -0.001 0.000 0.348 30 H C -1.359 173.769 175.328 -0.332 0.000 1.152 30 H CA -0.701 55.266 56.048 -0.135 0.000 1.202 30 H CB 2.263 31.982 29.762 -0.072 0.000 1.562 30 H HN 0.330 nan 8.280 nan 0.000 0.515 31 F N 0.953 120.938 119.950 0.059 0.000 2.532 31 F HA 0.322 4.849 4.527 -0.000 0.000 0.321 31 F C -0.070 175.709 175.800 -0.034 0.000 1.089 31 F CA -0.643 57.352 58.000 -0.008 0.000 0.926 31 F CB 2.055 41.041 39.000 -0.023 0.000 1.168 31 F HN 0.442 nan 8.300 nan 0.000 0.459 32 E N 0.164 120.446 120.200 0.137 0.000 2.293 32 E HA 0.534 4.884 4.350 -0.001 0.000 0.270 32 E C 0.207 176.842 176.600 0.059 0.000 0.879 32 E CA -0.355 56.084 56.400 0.064 0.000 0.756 32 E CB 2.079 31.790 29.700 0.018 0.000 1.208 32 E HN 0.836 nan 8.360 nan 0.000 0.428 33 G N 2.022 110.850 108.800 0.048 0.000 2.175 33 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 33 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 33 G C 0.175 175.116 174.900 0.069 0.000 0.982 33 G CA -0.230 44.899 45.100 0.049 0.000 0.641 33 G HN 0.374 nan 8.290 nan 0.000 0.527 34 L N -0.226 121.036 121.223 0.064 0.000 2.439 34 L HA 0.541 4.881 4.340 -0.001 0.000 0.269 34 L C 1.267 178.157 176.870 0.033 0.000 1.179 34 L CA 0.502 55.373 54.840 0.053 0.000 0.828 34 L CB 1.292 43.341 42.059 -0.017 0.000 1.106 34 L HN 0.430 nan 8.230 nan 0.000 0.467 35 Q N 0.370 120.189 119.800 0.032 0.000 1.782 35 Q HA 0.039 4.379 4.340 -0.001 0.000 0.147 35 Q C 1.505 177.508 176.000 0.005 0.000 0.546 35 Q CA -0.532 55.281 55.803 0.015 0.000 0.849 35 Q CB 0.179 28.929 28.738 0.021 0.000 0.972 35 Q HN 0.517 nan 8.270 nan 0.000 0.242 36 R N 1.224 121.729 120.500 0.008 0.000 2.189 36 R HA 0.082 4.421 4.340 -0.001 0.000 0.218 36 R C -0.224 176.066 176.300 -0.016 0.000 1.074 36 R CA 0.669 56.764 56.100 -0.010 0.000 0.991 36 R CB 0.361 30.651 30.300 -0.018 0.000 0.883 36 R HN 0.063 nan 8.270 nan 0.000 0.457 37 V N 2.238 122.153 119.914 0.003 0.000 2.383 37 V HA 0.352 4.472 4.120 -0.001 0.000 0.275 37 V C 0.264 176.343 176.094 -0.025 0.000 1.036 37 V CA -0.773 61.528 62.300 0.002 0.000 0.889 37 V CB 1.080 32.954 31.823 0.086 0.000 0.985 37 V HN 0.247 nan 8.190 nan 0.000 0.459 38 A N 4.616 127.409 122.820 -0.046 0.000 2.440 38 A HA 0.445 4.765 4.320 -0.001 0.000 0.251 38 A C 1.311 178.814 177.584 -0.134 0.000 1.089 38 A CA -0.263 51.729 52.037 -0.074 0.000 0.779 38 A CB 0.550 19.518 19.000 -0.054 0.000 1.022 38 A HN 0.838 nan 8.150 nan 0.000 0.492 39 V N 3.790 123.585 119.914 -0.198 0.000 2.278 39 V HA -0.318 3.802 4.120 -0.001 0.000 0.251 39 V C 2.739 178.682 176.094 -0.253 0.000 1.062 39 V CA 2.684 64.772 62.300 -0.354 0.000 1.038 39 V CB -1.778 29.869 31.823 -0.293 0.000 0.646 39 V HN 1.043 nan 8.190 nan 0.000 0.447 40 G N -0.452 108.271 108.800 -0.129 0.000 2.469 40 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.220 40 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.220 40 G C 1.687 176.558 174.900 -0.049 0.000 1.136 40 G CA 1.263 46.321 45.100 -0.069 0.000 0.759 40 G HN 0.712 nan 8.290 nan 0.000 0.562 41 A N 0.825 123.615 122.820 -0.050 0.000 1.930 41 A HA 0.468 4.788 4.320 -0.001 0.000 0.215 41 A C 2.786 180.372 177.584 0.004 0.000 1.176 41 A CA 1.782 53.808 52.037 -0.017 0.000 0.632 41 A CB -0.628 18.363 19.000 -0.016 0.000 0.819 41 A HN 0.702 nan 8.150 nan 0.000 0.445 42 A N 0.206 123.007 122.820 -0.033 0.000 1.865 42 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 42 A C 2.153 179.770 177.584 0.055 0.000 1.191 42 A CA 1.610 53.657 52.037 0.017 0.000 0.623 42 A CB -0.769 18.121 19.000 -0.183 0.000 0.826 42 A HN 0.458 nan 8.150 nan 0.000 0.444 43 L N -0.685 120.543 121.223 0.009 0.000 2.042 43 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 43 L C 2.636 179.550 176.870 0.073 0.000 1.076 43 L CA 1.081 55.983 54.840 0.104 0.000 0.749 43 L CB -0.476 41.635 42.059 0.087 0.000 0.893 43 L HN 0.420 nan 8.230 nan 0.000 0.432 44 L N -0.203 121.045 121.223 0.042 0.000 2.042 44 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 44 L C 2.702 179.602 176.870 0.050 0.000 1.076 44 L CA 2.033 56.896 54.840 0.038 0.000 0.749 44 L CB -0.361 41.712 42.059 0.023 0.000 0.893 44 L HN 0.464 nan 8.230 nan 0.000 0.432 45 S N -1.599 114.141 115.700 0.067 0.000 2.555 45 S HA -0.013 4.457 4.470 -0.001 0.000 0.230 45 S C 0.823 175.473 174.600 0.084 0.000 0.978 45 S CA 0.189 58.437 58.200 0.080 0.000 0.934 45 S CB -0.289 62.975 63.200 0.108 0.000 0.766 45 S HN 0.259 nan 8.310 nan 0.000 0.533 46 M N 2.743 122.394 119.600 0.085 0.000 2.233 46 M HA 0.303 4.783 4.480 -0.001 0.000 0.355 46 M C -1.826 174.505 176.300 0.051 0.000 1.191 46 M CA -2.039 53.307 55.300 0.075 0.000 1.101 46 M CB 1.413 34.071 32.600 0.097 0.000 1.592 46 M HN -0.088 nan 8.290 nan 0.000 0.461 47 P HA 0.073 nan 4.420 nan 0.000 0.257 47 P C -0.632 176.676 177.300 0.013 0.000 1.325 47 P CA 0.322 63.438 63.100 0.027 0.000 0.850 47 P CB -0.249 31.467 31.700 0.028 0.000 1.324 48 V N -3.075 116.846 119.914 0.011 0.000 3.102 48 V HA 0.749 4.869 4.120 -0.001 0.000 0.312 48 V C -0.666 175.425 176.094 -0.005 0.000 1.135 48 V CA -1.301 60.992 62.300 -0.011 0.000 1.022 48 V CB 2.745 34.550 31.823 -0.029 0.000 1.056 48 V HN -0.117 nan 8.190 nan 0.000 0.436 49 R N -0.074 120.410 120.500 -0.027 0.000 2.734 49 R HA 0.569 4.909 4.340 -0.001 0.000 0.271 49 R C -0.893 175.376 176.300 -0.051 0.000 1.021 49 R CA -0.794 55.295 56.100 -0.017 0.000 0.893 49 R CB 1.920 32.216 30.300 -0.007 0.000 1.244 49 R HN 0.828 nan 8.270 nan 0.000 0.464 50 T N 0.874 115.405 114.554 -0.038 0.000 2.933 50 T HA 0.177 4.527 4.350 -0.001 0.000 0.306 50 T C 1.292 175.948 174.700 -0.074 0.000 1.045 50 T CA 1.691 63.754 62.100 -0.062 0.000 1.143 50 T CB 0.513 69.363 68.868 -0.031 0.000 1.003 50 T HN 0.897 nan 8.240 nan 0.000 0.540 51 G N 3.116 111.851 108.800 -0.108 0.000 2.317 51 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.227 51 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.227 51 G C -0.106 174.725 174.900 -0.115 0.000 1.042 51 G CA -0.148 44.894 45.100 -0.098 0.000 0.623 51 G HN 0.692 nan 8.290 nan 0.000 0.509 52 D N 1.937 122.266 120.400 -0.120 0.000 2.399 52 D HA 0.475 5.115 4.640 -0.001 0.000 0.241 52 D C 1.072 177.266 176.300 -0.178 0.000 1.133 52 D CA 1.081 55.012 54.000 -0.115 0.000 0.890 52 D CB 1.054 41.799 40.800 -0.092 0.000 1.201 52 D HN 0.548 nan 8.370 nan 0.000 0.432 53 T N -1.675 112.798 114.554 -0.136 0.000 2.771 53 T HA 0.508 4.858 4.350 -0.001 0.000 0.291 53 T C -0.087 174.540 174.700 -0.122 0.000 0.954 53 T CA -0.808 61.199 62.100 -0.155 0.000 1.045 53 T CB 0.700 69.522 68.868 -0.076 0.000 0.917 53 T HN 0.025 nan 8.240 nan 0.000 0.484 54 V N 5.182 125.002 119.914 -0.157 0.000 2.555 54 V HA 0.629 4.748 4.120 -0.001 0.000 0.302 54 V C -0.157 176.027 176.094 0.150 0.000 1.038 54 V CA -0.960 61.332 62.300 -0.012 0.000 0.887 54 V CB 1.585 33.383 31.823 -0.042 0.000 0.991 54 V HN 1.116 nan 8.190 nan 0.000 0.434 55 N N 1.616 120.377 118.700 0.103 0.000 2.357 55 N HA 0.257 4.997 4.740 -0.001 0.000 0.284 55 N C 0.059 175.609 175.510 0.067 0.000 1.236 55 N CA -0.573 52.534 53.050 0.094 0.000 0.774 55 N CB 2.041 40.563 38.487 0.059 0.000 1.534 55 N HN 0.408 nan 8.380 nan 0.000 0.478 56 D N 0.507 120.937 120.400 0.049 0.000 2.218 56 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 56 D C 1.229 177.548 176.300 0.032 0.000 1.007 56 D CA 1.642 55.661 54.000 0.033 0.000 0.879 56 D CB 0.265 41.076 40.800 0.019 0.000 0.918 56 D HN 0.537 nan 8.370 nan 0.000 0.449 57 E N 0.300 120.518 120.200 0.030 0.000 2.077 57 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 57 E C 1.571 178.188 176.600 0.028 0.000 0.989 57 E CA 0.900 57.316 56.400 0.027 0.000 0.800 57 E CB -0.110 29.603 29.700 0.023 0.000 0.746 57 E HN 0.458 nan 8.360 nan 0.000 0.452 58 D N 0.461 120.879 120.400 0.030 0.000 2.123 58 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 58 D C 2.211 178.528 176.300 0.029 0.000 0.976 58 D CA 0.488 54.504 54.000 0.026 0.000 0.831 58 D CB -0.236 40.577 40.800 0.021 0.000 0.974 58 D HN 0.207 nan 8.370 nan 0.000 0.469 59 I N 1.140 121.732 120.570 0.037 0.000 2.163 59 I HA -0.275 3.895 4.170 -0.001 0.000 0.243 59 I C 2.366 178.501 176.117 0.029 0.000 1.085 59 I CA 0.946 62.264 61.300 0.031 0.000 1.347 59 I CB -0.240 37.780 38.000 0.034 0.000 1.044 59 I HN -0.098 nan 8.210 nan 0.000 0.408 60 S N 0.816 116.537 115.700 0.035 0.000 2.382 60 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 60 S C 1.731 176.364 174.600 0.054 0.000 1.027 60 S CA 1.216 59.444 58.200 0.046 0.000 0.991 60 S CB -0.389 62.837 63.200 0.043 0.000 0.823 60 S HN 0.448 nan 8.310 nan 0.000 0.469 61 N N 1.188 119.915 118.700 0.044 0.000 2.166 61 N HA -0.063 4.677 4.740 -0.001 0.000 0.186 61 N C 1.758 177.299 175.510 0.051 0.000 1.019 61 N CA 1.481 54.559 53.050 0.047 0.000 0.856 61 N CB -0.759 37.750 38.487 0.037 0.000 0.993 61 N HN 0.380 nan 8.380 nan 0.000 0.426 62 T N 1.829 116.405 114.554 0.037 0.000 2.737 62 T HA 0.040 4.390 4.350 -0.001 0.000 0.265 62 T C 2.170 176.886 174.700 0.027 0.000 1.038 62 T CA 0.529 62.646 62.100 0.028 0.000 1.144 62 T CB -0.149 68.722 68.868 0.005 0.000 0.866 62 T HN 0.151 nan 8.240 nan 0.000 0.434 63 I N 0.848 121.432 120.570 0.024 0.000 2.208 63 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 63 I C 2.849 179.047 176.117 0.135 0.000 1.097 63 I CA 1.357 62.671 61.300 0.024 0.000 1.363 63 I CB -0.313 37.725 38.000 0.065 0.000 1.051 63 I HN 0.151 nan 8.210 nan 0.000 0.413 64 R N 1.108 121.701 120.500 0.154 0.000 2.073 64 R HA -0.201 4.138 4.340 -0.001 0.000 0.234 64 R C 2.361 178.770 176.300 0.183 0.000 1.134 64 R CA 1.711 57.925 56.100 0.189 0.000 0.952 64 R CB -0.292 30.081 30.300 0.121 0.000 0.850 64 R HN 0.353 nan 8.270 nan 0.000 0.433 65 A N 1.158 124.055 122.820 0.128 0.000 1.877 65 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 65 A C 2.238 179.921 177.584 0.165 0.000 1.186 65 A CA 1.365 53.475 52.037 0.123 0.000 0.620 65 A CB -0.649 18.405 19.000 0.090 0.000 0.822 65 A HN 0.368 nan 8.150 nan 0.000 0.443 66 L N -2.109 119.203 121.223 0.150 0.000 2.017 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 66 L C 2.551 179.639 176.870 0.363 0.000 1.073 66 L CA 1.583 56.553 54.840 0.216 0.000 0.745 66 L CB -0.511 41.516 42.059 -0.053 0.000 0.894 66 L HN 0.463 nan 8.230 nan 0.000 0.432 67 F N -0.323 119.767 119.950 0.233 0.000 2.216 67 F HA -0.230 4.296 4.527 -0.001 0.000 0.300 67 F C 2.471 178.357 175.800 0.143 0.000 1.085 67 F CA 0.629 58.759 58.000 0.217 0.000 1.326 67 F CB -0.161 38.916 39.000 0.128 0.000 1.027 67 F HN 0.062 nan 8.300 nan 0.000 0.497 68 A N -0.945 122.064 122.820 0.314 0.000 2.248 68 A HA -0.113 4.207 4.320 -0.001 0.000 0.210 68 A C 1.883 179.544 177.584 0.128 0.000 1.174 68 A CA 1.733 53.878 52.037 0.180 0.000 0.750 68 A CB -0.928 18.153 19.000 0.134 0.000 0.780 68 A HN 0.315 nan 8.150 nan 0.000 0.478 69 T N -1.384 113.253 114.554 0.138 0.000 3.054 69 T HA 0.324 4.673 4.350 -0.001 0.000 0.259 69 T C 1.588 176.266 174.700 -0.038 0.000 1.092 69 T CA 1.020 63.143 62.100 0.039 0.000 1.121 69 T CB 0.047 68.925 68.868 0.018 0.000 0.912 69 T HN 1.332 nan 8.240 nan 0.000 0.489 70 G N 1.811 110.603 108.800 -0.012 0.000 2.179 70 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 70 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 70 G C 0.958 175.750 174.900 -0.180 0.000 0.977 70 G CA 0.427 45.500 45.100 -0.045 0.000 0.641 70 G HN 0.448 nan 8.290 nan 0.000 0.533 71 N N -0.357 118.065 118.700 -0.464 0.000 2.333 71 N HA 0.149 4.888 4.740 -0.001 0.000 0.178 71 N C 0.567 175.625 175.510 -0.753 0.000 1.018 71 N CA 0.981 53.563 53.050 -0.779 0.000 0.882 71 N CB -0.037 37.621 38.487 -1.381 0.000 0.984 71 N HN 0.463 nan 8.380 nan 0.000 0.434 72 F N 0.285 120.273 119.950 0.064 0.000 2.470 72 F HA 0.360 4.886 4.527 -0.000 0.000 0.329 72 F C 1.646 177.556 175.800 0.183 0.000 1.072 72 F CA -1.076 56.960 58.000 0.061 0.000 0.989 72 F CB 1.336 40.298 39.000 -0.063 0.000 1.193 72 F HN -0.171 nan 8.300 nan 0.000 0.481 73 E N -0.396 120.009 120.200 0.341 0.000 2.364 73 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 73 E C -0.713 176.152 176.600 0.443 0.000 0.990 73 E CA 0.369 56.953 56.400 0.308 0.000 0.886 73 E CB 0.491 30.297 29.700 0.176 0.000 0.866 73 E HN 0.597 nan 8.360 nan 0.000 0.493 74 D N -0.457 120.160 120.400 0.361 0.000 2.927 74 D HA 0.247 4.887 4.640 -0.001 0.000 0.219 74 D C -1.712 174.492 176.300 -0.160 0.000 1.248 74 D CA -0.476 53.690 54.000 0.277 0.000 0.861 74 D CB 2.288 43.200 40.800 0.188 0.000 1.677 74 D HN -0.121 nan 8.370 nan 0.000 0.511 75 V N 3.435 123.037 119.914 -0.519 0.000 2.656 75 V HA 0.641 4.760 4.120 -0.001 0.000 0.307 75 V C -0.231 175.697 176.094 -0.276 0.000 1.051 75 V CA -0.748 61.164 62.300 -0.646 0.000 0.893 75 V CB 2.091 33.209 31.823 -1.176 0.000 0.999 75 V HN 0.503 nan 8.190 nan 0.000 0.426 76 R N 2.848 123.222 120.500 -0.210 0.000 2.514 76 R HA 0.791 5.131 4.340 -0.001 0.000 0.296 76 R C -2.041 174.183 176.300 -0.126 0.000 1.012 76 R CA -0.296 55.738 56.100 -0.109 0.000 0.897 76 R CB 2.063 32.322 30.300 -0.068 0.000 1.184 76 R HN 0.544 nan 8.270 nan 0.000 0.440 77 V N 6.830 126.688 119.914 -0.093 0.000 2.525 77 V HA 0.559 4.678 4.120 -0.001 0.000 0.299 77 V C -0.680 175.378 176.094 -0.060 0.000 1.034 77 V CA -0.645 61.598 62.300 -0.095 0.000 0.863 77 V CB 1.441 33.209 31.823 -0.090 0.000 0.999 77 V HN 0.735 nan 8.190 nan 0.000 0.423 78 L N 2.395 123.579 121.223 -0.064 0.000 2.600 78 L HA 0.842 5.182 4.340 -0.001 0.000 0.257 78 L C -0.561 176.269 176.870 -0.067 0.000 1.048 78 L CA -1.299 53.506 54.840 -0.057 0.000 0.869 78 L CB 2.086 44.107 42.059 -0.063 0.000 1.482 78 L HN 0.613 nan 8.230 nan 0.000 0.408 79 R N 0.153 120.574 120.500 -0.132 0.000 2.539 79 R HA 0.481 4.821 4.340 -0.001 0.000 0.275 79 R C -1.099 175.083 176.300 -0.197 0.000 1.077 79 R CA 0.266 56.210 56.100 -0.260 0.000 1.097 79 R CB 0.881 30.799 30.300 -0.637 0.000 1.018 79 R HN 0.860 nan 8.270 nan 0.000 0.483 80 D N 2.699 122.997 120.400 -0.170 0.000 2.668 80 D HA 0.301 4.941 4.640 -0.001 0.000 0.247 80 D C 0.149 176.392 176.300 -0.095 0.000 1.268 80 D CA 0.753 54.686 54.000 -0.111 0.000 0.842 80 D CB 0.529 41.289 40.800 -0.067 0.000 1.399 80 D HN 0.861 nan 8.370 nan 0.000 0.530 81 G N 2.614 111.338 108.800 -0.127 0.000 2.523 81 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.271 81 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.271 81 G C 0.495 175.384 174.900 -0.018 0.000 1.146 81 G CA 0.222 45.278 45.100 -0.073 0.000 0.961 81 G HN 0.439 nan 8.290 nan 0.000 0.549 82 D N 1.415 121.872 120.400 0.094 0.000 2.349 82 D HA 0.219 4.858 4.640 -0.001 0.000 0.214 82 D C 0.792 177.256 176.300 0.273 0.000 1.063 82 D CA 0.897 55.075 54.000 0.296 0.000 0.847 82 D CB 0.220 41.099 40.800 0.132 0.000 0.933 82 D HN 0.297 nan 8.370 nan 0.000 0.513 83 T N 1.167 115.797 114.554 0.127 0.000 2.882 83 T HA 0.304 4.654 4.350 -0.001 0.000 0.287 83 T C -0.180 174.590 174.700 0.118 0.000 0.992 83 T CA -0.480 61.621 62.100 0.001 0.000 1.076 83 T CB 1.861 70.601 68.868 -0.215 0.000 0.961 83 T HN -0.106 nan 8.240 nan 0.000 0.490 84 L N 4.355 125.595 121.223 0.027 0.000 2.265 84 L HA 0.528 4.868 4.340 -0.001 0.000 0.289 84 L C -0.889 175.905 176.870 -0.128 0.000 1.033 84 L CA -0.362 54.494 54.840 0.025 0.000 0.814 84 L CB 0.524 42.566 42.059 -0.028 0.000 1.203 84 L HN 0.552 nan 8.230 nan 0.000 0.423 85 L N 6.211 127.366 121.223 -0.114 0.000 2.287 85 L HA 0.545 4.885 4.340 -0.001 0.000 0.287 85 L C -1.061 175.681 176.870 -0.213 0.000 1.022 85 L CA -0.660 54.091 54.840 -0.149 0.000 0.814 85 L CB 1.647 43.664 42.059 -0.071 0.000 1.217 85 L HN 0.360 nan 8.230 nan 0.000 0.420 86 V N 5.137 124.833 119.914 -0.364 0.000 2.370 86 V HA 0.336 4.455 4.120 -0.001 0.000 0.283 86 V C -0.320 175.657 176.094 -0.195 0.000 1.023 86 V CA -0.545 61.550 62.300 -0.342 0.000 0.857 86 V CB 1.612 33.104 31.823 -0.553 0.000 0.985 86 V HN 0.731 nan 8.190 nan 0.000 0.443 87 Q N 3.767 123.476 119.800 -0.151 0.000 2.348 87 Q HA 0.676 5.016 4.340 -0.001 0.000 0.265 87 Q C -1.113 174.797 176.000 -0.150 0.000 0.998 87 Q CA -0.448 55.295 55.803 -0.100 0.000 0.831 87 Q CB 2.764 31.460 28.738 -0.071 0.000 1.251 87 Q HN 0.522 nan 8.270 nan 0.000 0.456 88 V N 1.725 121.562 119.914 -0.129 0.000 2.735 88 V HA 0.726 4.846 4.120 -0.001 0.000 0.310 88 V C -0.749 175.331 176.094 -0.024 0.000 1.061 88 V CA -0.527 61.654 62.300 -0.200 0.000 0.913 88 V CB 1.827 33.396 31.823 -0.423 0.000 1.005 88 V HN 0.720 nan 8.190 nan 0.000 0.428 89 K N 3.770 124.196 120.400 0.042 0.000 2.527 89 K HA 0.577 4.897 4.320 -0.001 0.000 0.240 89 K C -0.080 176.643 176.600 0.206 0.000 0.989 89 K CA -0.547 55.805 56.287 0.108 0.000 0.985 89 K CB 0.737 33.289 32.500 0.087 0.000 1.221 89 K HN 0.824 nan 8.250 nan 0.000 0.458 90 E N 1.418 121.751 120.200 0.223 0.000 2.415 90 E HA 0.061 4.410 4.350 -0.001 0.000 0.262 90 E C -0.205 176.454 176.600 0.099 0.000 1.038 90 E CA -0.158 56.361 56.400 0.198 0.000 0.921 90 E CB 0.695 30.475 29.700 0.134 0.000 0.950 90 E HN 0.472 nan 8.360 nan 0.000 0.438 91 R N 2.814 123.340 120.500 0.043 0.000 2.590 91 R HA 0.123 4.463 4.340 -0.001 0.000 0.274 91 R C -2.150 174.156 176.300 0.011 0.000 1.061 91 R CA -1.442 54.674 56.100 0.027 0.000 1.081 91 R CB -0.135 30.163 30.300 -0.004 0.000 0.984 91 R HN 0.292 nan 8.270 nan 0.000 0.448 92 P HA 0.034 nan 4.420 nan 0.000 0.272 92 P C -0.685 176.610 177.300 -0.009 0.000 1.230 92 P CA 0.049 63.151 63.100 0.004 0.000 0.788 92 P CB 0.698 32.400 31.700 0.004 0.000 0.949 93 T N 2.317 116.864 114.554 -0.012 0.000 2.829 93 T HA 0.405 4.755 4.350 -0.001 0.000 0.282 93 T C 0.469 175.157 174.700 -0.020 0.000 0.990 93 T CA -0.385 61.704 62.100 -0.018 0.000 1.028 93 T CB 0.091 68.948 68.868 -0.018 0.000 0.951 93 T HN 0.194 nan 8.240 nan 0.000 0.460 94 I N 3.287 123.843 120.570 -0.024 0.000 2.389 94 I HA 0.133 4.302 4.170 -0.001 0.000 0.295 94 I C 1.497 177.596 176.117 -0.031 0.000 1.117 94 I CA -0.316 60.966 61.300 -0.029 0.000 1.317 94 I CB 0.580 38.562 38.000 -0.031 0.000 1.431 94 I HN 0.806 nan 8.210 nan 0.000 0.521 95 A N 5.081 127.882 122.820 -0.031 0.000 1.968 95 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 95 A C 0.980 178.541 177.584 -0.038 0.000 1.169 95 A CA 1.227 53.246 52.037 -0.030 0.000 0.638 95 A CB -0.056 18.928 19.000 -0.026 0.000 0.812 95 A HN 0.712 nan 8.150 nan 0.000 0.446 96 S N -2.056 113.613 115.700 -0.052 0.000 2.565 96 S HA 0.689 5.159 4.470 -0.001 0.000 0.269 96 S C -1.152 173.382 174.600 -0.110 0.000 1.153 96 S CA -0.716 57.441 58.200 -0.071 0.000 0.835 96 S CB 0.927 64.087 63.200 -0.067 0.000 1.122 96 S HN 0.307 nan 8.310 nan 0.000 0.462 97 I N 2.137 122.610 120.570 -0.162 0.000 2.468 97 I HA 0.453 4.623 4.170 -0.001 0.000 0.284 97 I C -0.533 175.286 176.117 -0.496 0.000 1.038 97 I CA -0.452 60.675 61.300 -0.288 0.000 1.083 97 I CB 2.179 40.030 38.000 -0.249 0.000 1.223 97 I HN 0.915 nan 8.210 nan 0.000 0.443 98 T N 2.200 116.449 114.554 -0.507 0.000 2.841 98 T HA 0.701 5.050 4.350 -0.001 0.000 0.283 98 T C -0.712 173.673 174.700 -0.525 0.000 1.000 98 T CA -0.619 61.181 62.100 -0.499 0.000 0.977 98 T CB 1.331 70.088 68.868 -0.186 0.000 0.979 98 T HN 0.149 nan 8.240 nan 0.000 0.446 99 F N 1.384 121.404 119.950 0.116 0.000 2.421 99 F HA 0.682 5.208 4.527 -0.001 0.000 0.337 99 F C 0.864 176.773 175.800 0.181 0.000 1.105 99 F CA -0.867 57.268 58.000 0.225 0.000 1.049 99 F CB 2.044 41.161 39.000 0.195 0.000 1.139 99 F HN 0.671 nan 8.300 nan 0.000 0.479 100 S N 1.546 117.507 115.700 0.434 0.000 2.733 100 S HA 0.585 5.055 4.470 -0.001 0.000 0.294 100 S C 0.229 175.022 174.600 0.322 0.000 1.149 100 S CA 0.163 58.528 58.200 0.274 0.000 1.034 100 S CB 0.924 64.217 63.200 0.155 0.000 1.015 100 S HN 1.294 nan 8.310 nan 0.000 0.486 101 G N 4.266 113.198 108.800 0.221 0.000 2.184 101 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.206 101 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.206 101 G C -0.086 174.896 174.900 0.137 0.000 0.995 101 G CA 0.022 45.232 45.100 0.184 0.000 0.651 101 G HN 1.089 nan 8.290 nan 0.000 0.511 102 N N 0.733 119.464 118.700 0.051 0.000 3.259 102 N HA 0.373 5.112 4.740 -0.001 0.000 0.308 102 N C 1.603 177.083 175.510 -0.050 0.000 1.334 102 N CA -0.237 52.734 53.050 -0.131 0.000 1.202 102 N CB 0.553 38.737 38.487 -0.504 0.000 1.485 102 N HN 0.112 nan 8.380 nan 0.000 0.549 103 K N 0.268 120.674 120.400 0.009 0.000 2.113 103 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 103 K C 1.052 177.655 176.600 0.005 0.000 1.047 103 K CA 1.242 57.537 56.287 0.013 0.000 0.928 103 K CB -0.243 32.272 32.500 0.026 0.000 0.716 103 K HN 0.414 nan 8.250 nan 0.000 0.446 104 S N 0.199 115.915 115.700 0.026 0.000 2.486 104 S HA 0.051 4.521 4.470 -0.001 0.000 0.220 104 S C 0.769 175.349 174.600 -0.033 0.000 1.011 104 S CA -0.094 58.117 58.200 0.019 0.000 0.921 104 S CB 0.509 63.752 63.200 0.072 0.000 0.785 104 S HN -0.064 nan 8.310 nan 0.000 0.517 105 V N 2.897 122.768 119.914 -0.071 0.000 2.448 105 V HA 0.301 4.421 4.120 -0.001 0.000 0.295 105 V C -0.284 175.695 176.094 -0.192 0.000 1.025 105 V CA -1.121 61.088 62.300 -0.151 0.000 0.859 105 V CB 1.774 33.450 31.823 -0.245 0.000 0.988 105 V HN 0.165 nan 8.190 nan 0.000 0.431 106 K N 2.532 122.835 120.400 -0.161 0.000 2.355 106 K HA 0.134 4.454 4.320 -0.001 0.000 0.270 106 K C 0.458 176.902 176.600 -0.260 0.000 1.003 106 K CA -0.449 55.743 56.287 -0.159 0.000 0.957 106 K CB 0.641 33.080 32.500 -0.102 0.000 0.939 106 K HN 0.563 nan 8.250 nan 0.000 0.482 107 D N 1.986 122.256 120.400 -0.217 0.000 2.133 107 D HA -0.205 4.434 4.640 -0.001 0.000 0.192 107 D C 1.115 177.241 176.300 -0.290 0.000 1.001 107 D CA 1.540 55.371 54.000 -0.282 0.000 0.844 107 D CB -0.046 40.778 40.800 0.039 0.000 0.944 107 D HN 0.517 nan 8.370 nan 0.000 0.447 108 D N -0.216 120.096 120.400 -0.147 0.000 2.104 108 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 108 D C 2.112 178.298 176.300 -0.190 0.000 0.994 108 D CA 0.784 54.716 54.000 -0.114 0.000 0.830 108 D CB -0.173 40.585 40.800 -0.070 0.000 0.959 108 D HN 0.171 nan 8.370 nan 0.000 0.452 109 M N 0.329 119.789 119.600 -0.233 0.000 2.108 109 M HA -0.094 4.385 4.480 -0.001 0.000 0.261 109 M C 2.473 178.462 176.300 -0.519 0.000 1.066 109 M CA 0.938 56.070 55.300 -0.279 0.000 1.107 109 M CB -0.980 31.514 32.600 -0.177 0.000 1.356 109 M HN 0.066 nan 8.290 nan 0.000 0.406 110 L N -0.625 120.208 121.223 -0.651 0.000 2.044 110 L HA -0.168 4.172 4.340 -0.001 0.000 0.205 110 L C 2.570 179.166 176.870 -0.456 0.000 1.075 110 L CA 0.999 55.360 54.840 -0.799 0.000 0.747 110 L CB -0.862 40.445 42.059 -1.253 0.000 0.903 110 L HN 0.293 nan 8.230 nan 0.000 0.435 111 K N 0.544 120.763 120.400 -0.301 0.000 2.211 111 K HA -0.226 4.094 4.320 -0.001 0.000 0.204 111 K C 1.909 178.505 176.600 -0.006 0.000 1.047 111 K CA 1.568 57.931 56.287 0.126 0.000 0.935 111 K CB 0.083 32.707 32.500 0.206 0.000 0.728 111 K HN 0.438 nan 8.250 nan 0.000 0.452 112 Q N -0.249 119.479 119.800 -0.120 0.000 2.204 112 Q HA -0.030 4.310 4.340 -0.001 0.000 0.198 112 Q C 1.976 177.898 176.000 -0.130 0.000 0.946 112 Q CA 0.588 56.329 55.803 -0.104 0.000 0.859 112 Q CB 0.006 28.681 28.738 -0.106 0.000 0.946 112 Q HN 0.369 nan 8.270 nan 0.000 0.474 113 N N 0.730 119.277 118.700 -0.254 0.000 2.149 113 N HA -0.164 4.576 4.740 -0.001 0.000 0.188 113 N C 1.724 177.160 175.510 -0.123 0.000 1.019 113 N CA 0.909 53.800 53.050 -0.265 0.000 0.857 113 N CB 0.053 38.168 38.487 -0.620 0.000 0.997 113 N HN 0.228 nan 8.380 nan 0.000 0.426 114 L N 0.781 121.955 121.223 -0.082 0.000 2.044 114 L HA -0.064 4.276 4.340 -0.001 0.000 0.205 114 L C 2.440 179.309 176.870 -0.002 0.000 1.075 114 L CA 0.938 55.777 54.840 -0.003 0.000 0.747 114 L CB -0.435 41.669 42.059 0.075 0.000 0.903 114 L HN 0.158 nan 8.230 nan 0.000 0.435 115 E N 0.110 120.306 120.200 -0.007 0.000 2.085 115 E HA -0.269 4.080 4.350 -0.001 0.000 0.194 115 E C 2.237 178.831 176.600 -0.010 0.000 0.994 115 E CA 1.289 57.685 56.400 -0.006 0.000 0.801 115 E CB -0.104 29.591 29.700 -0.009 0.000 0.743 115 E HN 0.483 nan 8.360 nan 0.000 0.453 116 A N 0.323 123.131 122.820 -0.019 0.000 1.948 116 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 116 A C 2.134 179.716 177.584 -0.003 0.000 1.177 116 A CA 1.809 53.840 52.037 -0.010 0.000 0.636 116 A CB -0.253 18.739 19.000 -0.013 0.000 0.815 116 A HN 0.164 nan 8.150 nan 0.000 0.449 117 S N -1.595 114.103 115.700 -0.003 0.000 2.671 117 S HA 0.376 4.846 4.470 -0.001 0.000 0.220 117 S C 1.473 176.074 174.600 0.002 0.000 0.951 117 S CA 0.795 58.996 58.200 0.003 0.000 0.932 117 S CB -0.016 63.188 63.200 0.006 0.000 0.777 117 S HN 1.557 nan 8.310 nan 0.000 0.508 118 G N 1.239 110.038 108.800 -0.000 0.000 2.267 118 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.257 118 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.257 118 G C 0.341 175.240 174.900 -0.002 0.000 0.998 118 G CA 0.312 45.411 45.100 -0.002 0.000 0.620 118 G HN 0.852 nan 8.290 nan 0.000 0.529 119 V N 2.149 122.065 119.914 0.003 0.000 2.470 119 V HA 0.783 4.902 4.120 -0.001 0.000 0.276 119 V C 0.302 176.401 176.094 0.009 0.000 1.040 119 V CA 0.720 63.023 62.300 0.004 0.000 1.008 119 V CB 0.349 32.178 31.823 0.011 0.000 0.990 119 V HN 1.144 nan 8.190 nan 0.000 0.477 120 R N 3.620 124.120 120.500 -0.000 0.000 2.765 120 R HA 0.544 4.884 4.340 -0.001 0.000 0.277 120 R C -1.722 174.571 176.300 -0.012 0.000 1.028 120 R CA -1.058 55.042 56.100 0.001 0.000 0.860 120 R CB 1.151 31.452 30.300 0.002 0.000 1.270 120 R HN 0.403 nan 8.270 nan 0.000 0.484 121 V N 1.526 121.432 119.914 -0.014 0.000 2.763 121 V HA 0.308 4.428 4.120 -0.001 0.000 0.306 121 V C 1.544 177.628 176.094 -0.018 0.000 1.059 121 V CA 2.027 64.315 62.300 -0.021 0.000 1.138 121 V CB 0.686 32.495 31.823 -0.023 0.000 0.940 121 V HN 1.113 nan 8.190 nan 0.000 0.489 122 G N 3.219 112.006 108.800 -0.020 0.000 2.358 122 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.224 122 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.224 122 G C 0.231 175.118 174.900 -0.022 0.000 1.073 122 G CA 0.048 45.137 45.100 -0.020 0.000 0.635 122 G HN 0.602 nan 8.290 nan 0.000 0.509 123 E N 1.180 121.367 120.200 -0.022 0.000 2.385 123 E HA 0.573 4.922 4.350 -0.001 0.000 0.254 123 E C 0.833 177.417 176.600 -0.028 0.000 1.228 123 E CA 0.345 56.729 56.400 -0.026 0.000 0.956 123 E CB 1.008 30.696 29.700 -0.021 0.000 1.116 123 E HN 0.709 nan 8.360 nan 0.000 0.507 124 S N 0.083 115.763 115.700 -0.032 0.000 2.687 124 S HA 0.476 4.945 4.470 -0.001 0.000 0.283 124 S C -0.083 174.504 174.600 -0.022 0.000 1.170 124 S CA -0.956 57.226 58.200 -0.031 0.000 1.008 124 S CB 0.941 64.114 63.200 -0.045 0.000 1.026 124 S HN 0.399 nan 8.310 nan 0.000 0.541 125 L N 2.202 123.415 121.223 -0.016 0.000 2.298 125 L HA 0.455 4.795 4.340 -0.001 0.000 0.284 125 L C -1.027 175.842 176.870 -0.002 0.000 1.013 125 L CA -0.220 54.613 54.840 -0.010 0.000 0.824 125 L CB 1.228 43.280 42.059 -0.012 0.000 1.221 125 L HN 0.887 nan 8.230 nan 0.000 0.418 126 D N 5.140 125.540 120.400 -0.000 0.000 2.393 126 D HA 0.126 4.765 4.640 -0.001 0.000 0.232 126 D C 1.117 177.421 176.300 0.007 0.000 1.192 126 D CA -0.339 53.666 54.000 0.009 0.000 0.882 126 D CB 0.800 41.603 40.800 0.006 0.000 1.038 126 D HN 0.617 nan 8.370 nan 0.000 0.499 127 R N 1.293 121.800 120.500 0.013 0.000 2.328 127 R HA 0.015 4.354 4.340 -0.001 0.000 0.206 127 R C 0.993 177.296 176.300 0.005 0.000 0.990 127 R CA 0.472 56.576 56.100 0.007 0.000 1.085 127 R CB -0.605 29.702 30.300 0.011 0.000 0.998 127 R HN 0.249 nan 8.270 nan 0.000 0.484 128 T N -3.600 110.956 114.554 0.004 0.000 3.054 128 T HA 0.015 4.364 4.350 -0.001 0.000 0.255 128 T C 1.380 176.077 174.700 -0.007 0.000 1.035 128 T CA 0.293 62.391 62.100 -0.003 0.000 0.941 128 T CB 0.712 69.574 68.868 -0.010 0.000 1.026 128 T HN 0.278 nan 8.240 nan 0.000 0.533 129 T N -0.983 113.568 114.554 -0.005 0.000 3.085 129 T HA 0.333 4.683 4.350 -0.001 0.000 0.264 129 T C 1.678 176.375 174.700 -0.006 0.000 1.019 129 T CA -0.430 61.667 62.100 -0.005 0.000 0.910 129 T CB -0.424 68.442 68.868 -0.003 0.000 1.059 129 T HN 0.120 nan 8.240 nan 0.000 0.542 130 I N 2.484 123.049 120.570 -0.008 0.000 2.145 130 I HA -0.189 3.980 4.170 -0.001 0.000 0.244 130 I C 2.976 179.084 176.117 -0.016 0.000 1.075 130 I CA 1.777 63.069 61.300 -0.014 0.000 1.332 130 I CB -1.582 36.407 38.000 -0.017 0.000 1.033 130 I HN 0.485 nan 8.210 nan 0.000 0.410 131 A N 0.525 123.338 122.820 -0.012 0.000 1.933 131 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 131 A C 1.949 179.530 177.584 -0.005 0.000 1.175 131 A CA 2.176 54.207 52.037 -0.010 0.000 0.628 131 A CB -0.794 18.203 19.000 -0.006 0.000 0.814 131 A HN 0.438 nan 8.150 nan 0.000 0.444 132 D N -0.076 120.323 120.400 -0.001 0.000 2.117 132 D HA -0.081 4.559 4.640 -0.001 0.000 0.198 132 D C 1.739 178.042 176.300 0.006 0.000 0.982 132 D CA 1.134 55.137 54.000 0.004 0.000 0.828 132 D CB -0.226 40.577 40.800 0.005 0.000 0.967 132 D HN 0.511 nan 8.370 nan 0.000 0.464 133 I N 0.962 121.532 120.570 0.001 0.000 2.179 133 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 133 I C 2.144 178.262 176.117 0.002 0.000 1.088 133 I CA 1.330 62.633 61.300 0.005 0.000 1.357 133 I CB -0.307 37.693 38.000 -0.001 0.000 1.051 133 I HN 0.045 nan 8.210 nan 0.000 0.409 134 E N 0.696 120.885 120.200 -0.019 0.000 2.051 134 E HA -0.288 4.062 4.350 -0.001 0.000 0.192 134 E C 2.087 178.679 176.600 -0.013 0.000 0.991 134 E CA 1.284 57.660 56.400 -0.040 0.000 0.799 134 E CB -0.087 29.580 29.700 -0.055 0.000 0.748 134 E HN 0.195 nan 8.360 nan 0.000 0.449 135 K N 0.762 121.160 120.400 -0.003 0.000 2.097 135 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 135 K C 1.934 178.536 176.600 0.002 0.000 1.050 135 K CA 1.457 57.745 56.287 0.002 0.000 0.938 135 K CB -0.613 31.893 32.500 0.010 0.000 0.718 135 K HN 0.161 nan 8.250 nan 0.000 0.442 136 G N 0.702 109.514 108.800 0.020 0.000 2.421 136 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 136 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 136 G C 1.497 176.444 174.900 0.079 0.000 1.171 136 G CA 0.940 46.062 45.100 0.035 0.000 0.775 136 G HN 0.287 nan 8.290 nan 0.000 0.543 137 L N 0.203 121.496 121.223 0.117 0.000 2.046 137 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 137 L C 2.922 179.986 176.870 0.323 0.000 1.077 137 L CA 1.306 56.305 54.840 0.265 0.000 0.747 137 L CB -0.461 41.783 42.059 0.308 0.000 0.896 137 L HN 0.305 nan 8.230 nan 0.000 0.432 138 E N 0.035 120.317 120.200 0.136 0.000 2.160 138 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 138 E C 1.583 178.033 176.600 -0.251 0.000 0.991 138 E CA 1.534 57.956 56.400 0.036 0.000 0.810 138 E CB -0.139 29.546 29.700 -0.025 0.000 0.742 138 E HN 0.517 nan 8.360 nan 0.000 0.466 139 D N -0.055 120.167 120.400 -0.297 0.000 2.149 139 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 139 D C 1.469 177.544 176.300 -0.375 0.000 0.972 139 D CA 0.581 54.224 54.000 -0.594 0.000 0.835 139 D CB -0.088 40.584 40.800 -0.214 0.000 0.966 139 D HN 0.098 nan 8.370 nan 0.000 0.476 140 F N -0.279 119.550 119.950 -0.202 0.000 2.269 140 F HA -0.188 4.338 4.527 -0.001 0.000 0.301 140 F C 1.396 177.058 175.800 -0.231 0.000 1.082 140 F CA 1.049 58.948 58.000 -0.169 0.000 1.360 140 F CB -0.187 38.732 39.000 -0.136 0.000 1.041 140 F HN 0.017 nan 8.300 nan 0.000 0.512 141 Y N -1.007 119.147 120.300 -0.244 0.000 2.574 141 Y HA -0.199 4.351 4.550 -0.000 0.000 0.294 141 Y C 1.684 177.390 175.900 -0.324 0.000 1.142 141 Y CA 0.897 58.834 58.100 -0.272 0.000 1.314 141 Y CB -0.520 37.897 38.460 -0.072 0.000 0.991 141 Y HN 0.119 nan 8.280 nan 0.000 0.555 142 Y N -1.057 119.059 120.300 -0.306 0.000 2.314 142 Y HA -0.196 4.354 4.550 -0.001 0.000 0.293 142 Y C 2.666 178.249 175.900 -0.528 0.000 1.129 142 Y CA 0.740 58.509 58.100 -0.551 0.000 1.201 142 Y CB -1.261 37.087 38.460 -0.187 0.000 0.999 142 Y HN 0.158 nan 8.280 nan 0.000 0.541 143 S N -1.307 114.200 115.700 -0.322 0.000 2.474 143 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 143 S C 1.646 176.040 174.600 -0.344 0.000 0.997 143 S CA 0.888 58.892 58.200 -0.327 0.000 0.949 143 S CB -0.644 62.286 63.200 -0.450 0.000 0.766 143 S HN 0.157 nan 8.310 nan 0.000 0.517 144 V N 1.019 120.688 119.914 -0.409 0.000 3.444 144 V HA 0.478 4.597 4.120 -0.001 0.000 0.308 144 V C 1.444 177.427 176.094 -0.185 0.000 1.371 144 V CA 0.547 62.672 62.300 -0.290 0.000 1.141 144 V CB -0.529 31.092 31.823 -0.338 0.000 1.037 144 V HN 0.773 nan 8.190 nan 0.000 0.433 145 G N 1.125 109.772 108.800 -0.255 0.000 2.159 145 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.256 145 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.256 145 G C 0.292 175.052 174.900 -0.233 0.000 0.977 145 G CA 0.275 45.279 45.100 -0.159 0.000 0.652 145 G HN 0.515 nan 8.290 nan 0.000 0.531 146 K N 0.497 120.718 120.400 -0.299 0.000 2.290 146 K HA 0.427 4.747 4.320 -0.001 0.000 0.250 146 K C 0.095 176.644 176.600 -0.084 0.000 1.092 146 K CA -0.619 55.627 56.287 -0.069 0.000 1.006 146 K CB 0.219 32.814 32.500 0.159 0.000 1.549 146 K HN 0.361 nan 8.250 nan 0.000 0.436 147 Y N 0.177 120.591 120.300 0.189 0.000 2.471 147 Y HA -0.053 4.496 4.550 -0.001 0.000 0.286 147 Y C 1.405 177.433 175.900 0.213 0.000 1.188 147 Y CA -0.128 58.084 58.100 0.186 0.000 1.286 147 Y CB 0.420 38.810 38.460 -0.118 0.000 1.072 147 Y HN 0.393 nan 8.280 nan 0.000 0.517 148 S N -1.333 114.513 115.700 0.243 0.000 2.941 148 S HA 0.619 5.089 4.470 -0.001 0.000 0.251 148 S C 0.335 174.985 174.600 0.083 0.000 1.029 148 S CA -0.524 57.774 58.200 0.164 0.000 1.062 148 S CB -0.346 62.925 63.200 0.119 0.000 0.977 148 S HN 0.167 nan 8.310 nan 0.000 0.552 149 A N 1.362 124.215 122.820 0.055 0.000 2.445 149 A HA 0.681 5.001 4.320 -0.001 0.000 0.242 149 A C 0.311 177.866 177.584 -0.048 0.000 1.075 149 A CA -0.219 51.760 52.037 -0.096 0.000 0.777 149 A CB 0.567 19.382 19.000 -0.308 0.000 1.013 149 A HN 0.553 nan 8.150 nan 0.000 0.493 150 S N 0.454 116.108 115.700 -0.076 0.000 2.561 150 S HA 0.569 5.038 4.470 -0.001 0.000 0.303 150 S C -1.083 173.456 174.600 -0.101 0.000 1.110 150 S CA -0.230 57.938 58.200 -0.055 0.000 1.034 150 S CB 1.129 64.310 63.200 -0.033 0.000 1.010 150 S HN 1.966 nan 8.310 nan 0.000 0.482 151 V N 4.910 124.747 119.914 -0.128 0.000 2.569 151 V HA 0.817 4.937 4.120 -0.001 0.000 0.301 151 V C -1.149 174.818 176.094 -0.212 0.000 1.044 151 V CA -0.695 61.448 62.300 -0.262 0.000 0.874 151 V CB 1.651 33.210 31.823 -0.440 0.000 1.002 151 V HN 0.847 nan 8.190 nan 0.000 0.424 152 K N 5.550 125.823 120.400 -0.211 0.000 2.182 152 K HA 0.890 5.210 4.320 -0.001 0.000 0.262 152 K C -0.401 176.102 176.600 -0.162 0.000 0.957 152 K CA 0.250 56.451 56.287 -0.143 0.000 0.842 152 K CB 1.903 34.346 32.500 -0.096 0.000 1.099 152 K HN 1.175 nan 8.250 nan 0.000 0.438 153 A N 3.451 126.201 122.820 -0.116 0.000 2.288 153 A HA 0.578 4.897 4.320 -0.001 0.000 0.320 153 A C -1.162 176.380 177.584 -0.070 0.000 1.217 153 A CA -0.743 51.233 52.037 -0.101 0.000 0.840 153 A CB 0.954 19.906 19.000 -0.080 0.000 1.179 153 A HN 0.459 nan 8.150 nan 0.000 0.504 154 V N 3.817 123.691 119.914 -0.067 0.000 2.334 154 V HA 0.311 4.431 4.120 -0.001 0.000 0.281 154 V C -0.248 175.818 176.094 -0.047 0.000 1.016 154 V CA -0.526 61.744 62.300 -0.049 0.000 0.832 154 V CB 1.262 33.059 31.823 -0.043 0.000 0.999 154 V HN 0.609 nan 8.190 nan 0.000 0.439 155 V N 4.305 124.197 119.914 -0.037 0.000 2.383 155 V HA 0.398 4.518 4.120 -0.001 0.000 0.275 155 V C 0.439 176.517 176.094 -0.027 0.000 1.036 155 V CA -0.082 62.198 62.300 -0.033 0.000 0.889 155 V CB 1.616 33.423 31.823 -0.026 0.000 0.985 155 V HN 0.917 nan 8.190 nan 0.000 0.459 156 T N 8.280 122.817 114.554 -0.028 0.000 2.770 156 T HA 0.397 4.746 4.350 -0.001 0.000 0.283 156 T C -2.561 172.128 174.700 -0.019 0.000 0.988 156 T CA -1.165 60.922 62.100 -0.022 0.000 0.957 156 T CB 1.735 70.589 68.868 -0.024 0.000 0.930 156 T HN 0.472 nan 8.240 nan 0.000 0.443 157 P HA 0.278 nan 4.420 nan 0.000 0.271 157 P C -0.541 176.753 177.300 -0.010 0.000 1.216 157 P CA -0.324 62.771 63.100 -0.009 0.000 0.776 157 P CB 1.076 32.773 31.700 -0.004 0.000 0.881 158 L N 3.829 125.047 121.223 -0.009 0.000 2.464 158 L HA 0.425 4.764 4.340 -0.001 0.000 0.264 158 L C -0.504 176.363 176.870 -0.006 0.000 1.062 158 L CA -2.003 52.831 54.840 -0.009 0.000 0.935 158 L CB 0.503 42.555 42.059 -0.012 0.000 1.603 158 L HN 0.213 nan 8.230 nan 0.000 0.528 159 P HA -0.066 nan 4.420 nan 0.000 0.208 159 P C 1.011 178.310 177.300 -0.002 0.000 1.195 159 P CA 1.135 64.233 63.100 -0.004 0.000 0.927 159 P CB 0.159 31.856 31.700 -0.004 0.000 0.778 160 R N -0.334 120.164 120.500 -0.002 0.000 0.636 160 R HA -0.009 4.331 4.340 -0.001 0.000 0.050 160 R C 1.527 177.828 176.300 0.003 0.000 0.437 160 R CA 1.312 57.412 56.100 -0.000 0.000 2.156 160 R CB -0.690 29.609 30.300 -0.002 0.000 0.476 160 R HN 0.128 nan 8.270 nan 0.000 0.806 161 N N 0.467 119.169 118.700 0.003 0.000 2.467 161 N HA 0.100 4.840 4.740 -0.001 0.000 0.278 161 N C -1.209 174.301 175.510 0.001 0.000 1.306 161 N CA -0.116 52.938 53.050 0.007 0.000 0.905 161 N CB 0.400 38.896 38.487 0.014 0.000 1.236 161 N HN 0.144 nan 8.380 nan 0.000 0.509 162 R N -0.644 119.854 120.500 -0.004 0.000 2.596 162 R HA 0.664 5.004 4.340 -0.001 0.000 0.267 162 R C -0.925 175.369 176.300 -0.011 0.000 1.026 162 R CA -0.903 55.191 56.100 -0.009 0.000 1.087 162 R CB 1.897 32.189 30.300 -0.012 0.000 1.132 162 R HN -0.088 nan 8.270 nan 0.000 0.531 163 V N 0.104 120.008 119.914 -0.017 0.000 3.188 163 V HA 0.184 4.304 4.120 -0.001 0.000 0.305 163 V C -1.628 174.447 176.094 -0.031 0.000 1.232 163 V CA -0.722 61.566 62.300 -0.021 0.000 1.043 163 V CB 2.798 34.610 31.823 -0.018 0.000 1.068 163 V HN 0.937 nan 8.190 nan 0.000 0.439 164 D N 2.347 122.725 120.400 -0.036 0.000 2.256 164 D HA 0.554 5.193 4.640 -0.001 0.000 0.246 164 D C -1.272 174.993 176.300 -0.059 0.000 1.042 164 D CA -0.440 53.530 54.000 -0.051 0.000 0.841 164 D CB 1.916 42.686 40.800 -0.050 0.000 1.223 164 D HN 0.427 nan 8.370 nan 0.000 0.470 165 L N 3.272 124.446 121.223 -0.081 0.000 2.294 165 L HA 0.492 4.832 4.340 -0.001 0.000 0.283 165 L C -1.075 175.718 176.870 -0.127 0.000 1.015 165 L CA -0.541 54.245 54.840 -0.089 0.000 0.831 165 L CB 0.929 42.939 42.059 -0.082 0.000 1.217 165 L HN 0.463 nan 8.230 nan 0.000 0.420 166 K N 5.286 125.624 120.400 -0.103 0.000 2.265 166 K HA 0.604 4.923 4.320 -0.001 0.000 0.267 166 K C -1.475 175.069 176.600 -0.094 0.000 0.994 166 K CA -0.424 55.799 56.287 -0.107 0.000 0.860 166 K CB 0.822 33.281 32.500 -0.069 0.000 1.099 166 K HN 0.711 nan 8.250 nan 0.000 0.448 167 L N 5.195 126.371 121.223 -0.079 0.000 2.264 167 L HA 0.358 4.698 4.340 -0.001 0.000 0.287 167 L C -0.700 176.069 176.870 -0.169 0.000 1.039 167 L CA -1.141 53.611 54.840 -0.146 0.000 0.829 167 L CB 1.516 43.541 42.059 -0.056 0.000 1.211 167 L HN 0.327 nan 8.230 nan 0.000 0.427 168 V N 3.763 123.541 119.914 -0.226 0.000 2.461 168 V HA 0.302 4.422 4.120 -0.001 0.000 0.275 168 V C -0.086 175.857 176.094 -0.250 0.000 1.047 168 V CA -0.151 62.087 62.300 -0.104 0.000 0.955 168 V CB 0.706 32.493 31.823 -0.060 0.000 0.988 168 V HN 0.329 nan 8.190 nan 0.000 0.471 169 F N 2.828 122.797 119.950 0.033 0.000 2.450 169 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 169 F C 0.660 176.425 175.800 -0.058 0.000 1.093 169 F CA -0.521 57.464 58.000 -0.026 0.000 1.003 169 F CB 1.561 40.554 39.000 -0.012 0.000 1.151 169 F HN 0.369 nan 8.300 nan 0.000 0.474 170 Q N 2.451 122.287 119.800 0.059 0.000 2.965 170 Q HA 0.174 4.514 4.340 -0.001 0.000 0.288 170 Q C -0.784 175.182 176.000 -0.058 0.000 0.974 170 Q CA -0.348 55.459 55.803 0.006 0.000 0.849 170 Q CB 0.958 29.689 28.738 -0.012 0.000 1.280 170 Q HN 0.679 nan 8.270 nan 0.000 0.441 171 E N 0.313 120.462 120.200 -0.084 0.000 2.481 171 E HA 0.053 4.403 4.350 -0.001 0.000 0.263 171 E C 0.491 177.049 176.600 -0.069 0.000 0.992 171 E CA 0.202 56.494 56.400 -0.181 0.000 0.938 171 E CB 0.704 30.356 29.700 -0.080 0.000 0.933 171 E HN 0.500 nan 8.360 nan 0.000 0.453 172 G N 1.301 110.071 108.800 -0.050 0.000 2.606 172 G HA2 0.332 4.292 3.960 -0.001 0.000 0.262 172 G HA3 0.332 4.292 3.960 -0.001 0.000 0.262 172 G C -0.563 174.356 174.900 0.031 0.000 1.394 172 G CA -0.588 44.517 45.100 0.008 0.000 1.044 172 G HN 0.423 nan 8.290 nan 0.000 0.553 173 V N -0.284 119.658 119.914 0.046 0.000 2.834 173 V HA 0.515 4.635 4.120 -0.001 0.000 0.301 173 V C 0.606 176.741 176.094 0.070 0.000 1.066 173 V CA -0.416 61.915 62.300 0.050 0.000 1.052 173 V CB 1.403 33.254 31.823 0.046 0.000 1.021 173 V HN 0.687 nan 8.190 nan 0.000 0.480 174 S N 3.652 119.390 115.700 0.063 0.000 2.614 174 S HA 0.753 5.223 4.470 -0.001 0.000 0.265 174 S C -0.069 174.589 174.600 0.097 0.000 1.303 174 S CA 0.054 58.299 58.200 0.076 0.000 1.000 174 S CB 1.339 64.569 63.200 0.049 0.000 0.935 174 S HN 1.339 nan 8.310 nan 0.000 0.551 175 A N 1.326 124.232 122.820 0.143 0.000 2.498 175 A HA 0.682 5.002 4.320 -0.001 0.000 0.298 175 A C -1.124 176.512 177.584 0.086 0.000 1.075 175 A CA -0.952 51.157 52.037 0.120 0.000 0.714 175 A CB 1.150 20.245 19.000 0.160 0.000 1.299 175 A HN 0.793 nan 8.150 nan 0.000 0.407 176 E N 1.810 122.015 120.200 0.008 0.000 2.199 176 E HA 0.584 4.933 4.350 -0.001 0.000 0.269 176 E C -0.940 175.601 176.600 -0.098 0.000 0.899 176 E CA -0.775 55.610 56.400 -0.024 0.000 0.772 176 E CB 1.754 31.439 29.700 -0.025 0.000 1.155 176 E HN 0.531 nan 8.360 nan 0.000 0.408 177 I N 3.146 123.657 120.570 -0.098 0.000 2.742 177 I HA -0.161 4.009 4.170 -0.001 0.000 0.287 177 I C 1.214 177.212 176.117 -0.198 0.000 1.186 177 I CA 0.373 61.580 61.300 -0.155 0.000 1.417 177 I CB 0.367 38.314 38.000 -0.088 0.000 1.377 177 I HN 0.569 nan 8.210 nan 0.000 0.556 178 Q N 4.731 124.312 119.800 -0.367 0.000 2.349 178 Q HA 0.145 4.485 4.340 -0.001 0.000 0.209 178 Q C 0.312 176.124 176.000 -0.312 0.000 0.920 178 Q CA 0.736 56.280 55.803 -0.433 0.000 0.901 178 Q CB 0.716 28.904 28.738 -0.918 0.000 1.021 178 Q HN 0.701 nan 8.270 nan 0.000 0.519 179 Q N -0.651 118.974 119.800 -0.293 0.000 2.472 179 Q HA 0.588 4.928 4.340 -0.001 0.000 0.281 179 Q C -1.987 173.996 176.000 -0.028 0.000 0.997 179 Q CA -0.321 55.435 55.803 -0.079 0.000 0.828 179 Q CB 2.193 30.978 28.738 0.078 0.000 1.443 179 Q HN 0.153 nan 8.270 nan 0.000 0.390 180 I N 2.577 123.163 120.570 0.027 0.000 2.610 180 I HA 0.481 4.650 4.170 -0.001 0.000 0.289 180 I C -1.838 174.316 176.117 0.062 0.000 1.163 180 I CA -0.490 60.847 61.300 0.062 0.000 1.044 180 I CB 1.930 40.009 38.000 0.132 0.000 1.251 180 I HN 0.689 nan 8.210 nan 0.000 0.424 181 N N 7.267 126.005 118.700 0.063 0.000 2.238 181 N HA 0.615 5.354 4.740 -0.001 0.000 0.302 181 N C -1.679 173.865 175.510 0.056 0.000 1.072 181 N CA -0.436 52.642 53.050 0.046 0.000 0.792 181 N CB 2.080 40.588 38.487 0.036 0.000 1.425 181 N HN 0.460 nan 8.380 nan 0.000 0.478 182 I N 1.952 122.548 120.570 0.043 0.000 2.404 182 I HA 0.430 4.600 4.170 -0.001 0.000 0.293 182 I C -0.688 175.440 176.117 0.018 0.000 0.992 182 I CA -1.071 60.261 61.300 0.053 0.000 1.149 182 I CB 1.875 39.920 38.000 0.076 0.000 1.315 182 I HN 0.142 nan 8.210 nan 0.000 0.446 183 V N 4.711 124.629 119.914 0.007 0.000 2.483 183 V HA 0.688 4.808 4.120 -0.001 0.000 0.297 183 V C 0.575 176.638 176.094 -0.052 0.000 1.027 183 V CA -0.009 62.278 62.300 -0.022 0.000 0.855 183 V CB 1.220 33.039 31.823 -0.006 0.000 0.995 183 V HN 1.106 nan 8.190 nan 0.000 0.424 184 G N 3.928 112.648 108.800 -0.133 0.000 2.318 184 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.172 184 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.172 184 G C 0.046 174.700 174.900 -0.409 0.000 1.002 184 G CA -0.125 44.858 45.100 -0.195 0.000 0.697 184 G HN 0.753 nan 8.290 nan 0.000 0.483 185 N N 0.696 119.213 118.700 -0.305 0.000 2.520 185 N HA 0.419 5.159 4.740 -0.001 0.000 0.273 185 N C 0.158 175.405 175.510 -0.438 0.000 1.155 185 N CA 0.298 53.242 53.050 -0.178 0.000 0.967 185 N CB 0.847 39.384 38.487 0.083 0.000 1.092 185 N HN 0.326 nan 8.380 nan 0.000 0.457 186 H N 0.234 119.369 119.070 0.107 0.000 3.876 186 H HA 0.248 4.804 4.556 -0.001 0.000 0.262 186 H C 0.631 175.954 175.328 -0.009 0.000 1.158 186 H CA 0.244 56.322 56.048 0.050 0.000 1.170 186 H CB 0.593 30.384 29.762 0.048 0.000 1.528 186 H HN 0.750 nan 8.280 nan 0.000 0.689 187 A N 0.312 123.153 122.820 0.035 0.000 2.169 187 A HA 0.360 4.680 4.320 -0.001 0.000 0.210 187 A C -0.068 177.046 177.584 -0.784 0.000 1.168 187 A CA 0.354 52.197 52.037 -0.323 0.000 0.813 187 A CB 0.230 19.014 19.000 -0.360 0.000 0.861 187 A HN 0.085 nan 8.150 nan 0.000 0.481 188 F N -0.629 119.367 119.950 0.077 0.000 2.619 188 F HA 0.375 4.902 4.527 -0.000 0.000 0.308 188 F C 0.263 176.064 175.800 0.001 0.000 1.097 188 F CA -0.690 57.321 58.000 0.019 0.000 0.953 188 F CB 1.626 40.596 39.000 -0.050 0.000 1.287 188 F HN -0.044 nan 8.300 nan 0.000 0.446 189 T N -2.614 112.038 114.554 0.162 0.000 2.884 189 T HA 0.186 4.535 4.350 -0.001 0.000 0.298 189 T C 1.252 175.955 174.700 0.006 0.000 0.998 189 T CA 0.082 62.218 62.100 0.060 0.000 1.124 189 T CB 1.331 70.217 68.868 0.030 0.000 0.931 189 T HN 0.872 nan 8.240 nan 0.000 0.531 190 T N 0.087 114.631 114.554 -0.015 0.000 2.721 190 T HA -0.282 4.067 4.350 -0.001 0.000 0.268 190 T C 1.427 176.044 174.700 -0.139 0.000 1.038 190 T CA 1.857 63.918 62.100 -0.065 0.000 1.145 190 T CB -0.824 68.017 68.868 -0.044 0.000 0.858 190 T HN 0.741 nan 8.240 nan 0.000 0.459 191 D N 0.765 121.101 120.400 -0.106 0.000 2.144 191 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 191 D C 2.325 178.505 176.300 -0.201 0.000 0.984 191 D CA 0.961 54.879 54.000 -0.137 0.000 0.834 191 D CB -0.200 40.547 40.800 -0.087 0.000 0.955 191 D HN 0.343 nan 8.370 nan 0.000 0.465 192 E N -0.028 120.072 120.200 -0.167 0.000 2.046 192 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 192 E C 2.387 178.760 176.600 -0.378 0.000 0.982 192 E CA 0.498 56.769 56.400 -0.215 0.000 0.800 192 E CB -0.256 29.412 29.700 -0.053 0.000 0.756 192 E HN 0.382 nan 8.360 nan 0.000 0.449 193 L N 0.458 121.452 121.223 -0.381 0.000 2.046 193 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 193 L C 2.651 179.070 176.870 -0.751 0.000 1.077 193 L CA 1.000 55.508 54.840 -0.554 0.000 0.747 193 L CB -0.425 41.427 42.059 -0.345 0.000 0.896 193 L HN 0.116 nan 8.230 nan 0.000 0.432 194 I N -0.164 119.937 120.570 -0.782 0.000 2.252 194 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 194 I C 2.688 178.384 176.117 -0.701 0.000 1.102 194 I CA 1.364 62.009 61.300 -1.091 0.000 1.385 194 I CB -0.373 37.272 38.000 -0.591 0.000 1.064 194 I HN 0.337 nan 8.210 nan 0.000 0.414 195 S N -0.178 115.219 115.700 -0.505 0.000 2.462 195 S HA -0.224 4.245 4.470 -0.001 0.000 0.243 195 S C 1.702 176.063 174.600 -0.397 0.000 1.003 195 S CA 1.140 59.094 58.200 -0.409 0.000 0.970 195 S CB -0.662 62.279 63.200 -0.433 0.000 0.762 195 S HN 0.504 nan 8.310 nan 0.000 0.510 196 H N -0.351 118.569 119.070 -0.249 0.000 2.562 196 H HA 0.255 4.810 4.556 -0.000 0.000 0.267 196 H C 1.336 176.727 175.328 0.106 0.000 0.959 196 H CA 0.266 56.261 56.048 -0.087 0.000 1.204 196 H CB -0.233 29.457 29.762 -0.119 0.000 1.430 196 H HN 0.389 nan 8.280 nan 0.000 0.545 197 F N 2.038 122.000 119.950 0.020 0.000 2.095 197 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 197 F C 2.214 178.016 175.800 0.004 0.000 1.104 197 F CA 0.949 58.953 58.000 0.007 0.000 1.232 197 F CB -1.139 37.852 39.000 -0.014 0.000 0.987 197 F HN 0.165 nan 8.300 nan 0.000 0.475 198 Q N 2.135 122.049 119.800 0.190 0.000 2.348 198 Q HA 0.531 4.870 4.340 -0.001 0.000 0.251 198 Q C -0.492 175.549 176.000 0.069 0.000 1.113 198 Q CA 0.232 56.091 55.803 0.094 0.000 0.902 198 Q CB 0.010 28.775 28.738 0.045 0.000 1.333 198 Q HN 0.331 nan 8.270 nan 0.000 0.457 218 K N 1.008 121.385 120.400 -0.038 0.000 2.102 218 K HA 0.341 4.661 4.320 -0.001 0.000 0.244 218 K C 1.043 177.602 176.600 -0.069 0.000 1.021 218 K CA -0.536 55.730 56.287 -0.035 0.000 0.913 218 K CB 0.975 33.459 32.500 -0.028 0.000 1.062 218 K HN 0.431 nan 8.250 nan 0.000 0.485 219 L N 1.363 122.566 121.223 -0.033 0.000 1.971 219 L HA -0.292 4.047 4.340 -0.001 0.000 0.215 219 L C 2.155 178.972 176.870 -0.088 0.000 1.072 219 L CA 2.040 56.844 54.840 -0.060 0.000 0.758 219 L CB -0.518 41.565 42.059 0.041 0.000 0.889 219 L HN 0.821 nan 8.230 nan 0.000 0.433 220 A N -0.251 122.544 122.820 -0.041 0.000 1.958 220 A HA -0.237 4.083 4.320 -0.001 0.000 0.221 220 A C 2.245 179.782 177.584 -0.079 0.000 1.178 220 A CA 2.010 54.018 52.037 -0.050 0.000 0.642 220 A CB -1.364 17.601 19.000 -0.057 0.000 0.816 220 A HN 0.590 nan 8.150 nan 0.000 0.453 221 G N -0.544 108.199 108.800 -0.095 0.000 2.404 221 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.215 221 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.215 221 G C 1.183 175.972 174.900 -0.184 0.000 1.174 221 G CA 1.116 46.154 45.100 -0.103 0.000 0.780 221 G HN 0.479 nan 8.290 nan 0.000 0.537 222 D N 0.394 120.593 120.400 -0.336 0.000 2.117 222 D HA -0.080 4.560 4.640 -0.001 0.000 0.197 222 D C 2.507 178.465 176.300 -0.571 0.000 0.987 222 D CA 0.483 54.017 54.000 -0.777 0.000 0.829 222 D CB -0.177 39.889 40.800 -1.222 0.000 0.961 222 D HN 0.085 nan 8.370 nan 0.000 0.460 223 L N 1.327 122.373 121.223 -0.296 0.000 2.083 223 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 223 L C 2.186 179.046 176.870 -0.016 0.000 1.083 223 L CA 1.415 56.194 54.840 -0.102 0.000 0.752 223 L CB -0.927 41.108 42.059 -0.039 0.000 0.899 223 L HN 0.082 nan 8.230 nan 0.000 0.433 224 E N -1.423 118.754 120.200 -0.038 0.000 2.152 224 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 224 E C 2.087 178.709 176.600 0.036 0.000 0.983 224 E CA 1.478 57.886 56.400 0.014 0.000 0.818 224 E CB -0.067 29.633 29.700 -0.001 0.000 0.758 224 E HN 0.551 nan 8.360 nan 0.000 0.467 225 T N 0.445 115.005 114.554 0.010 0.000 2.942 225 T HA -0.055 4.295 4.350 -0.001 0.000 0.265 225 T C 1.900 176.701 174.700 0.167 0.000 1.062 225 T CA 0.254 62.403 62.100 0.081 0.000 1.139 225 T CB -0.010 68.924 68.868 0.110 0.000 0.883 225 T HN 0.063 nan 8.240 nan 0.000 0.468 226 L N 0.485 121.825 121.223 0.195 0.000 2.093 226 L HA 0.099 4.438 4.340 -0.001 0.000 0.208 226 L C 2.610 179.611 176.870 0.218 0.000 1.085 226 L CA 1.659 56.680 54.840 0.302 0.000 0.755 226 L CB -0.830 41.459 42.059 0.383 0.000 0.904 226 L HN 0.340 nan 8.230 nan 0.000 0.435 227 R N -0.842 119.784 120.500 0.209 0.000 2.062 227 R HA -0.109 4.230 4.340 -0.001 0.000 0.231 227 R C 2.441 178.802 176.300 0.103 0.000 1.136 227 R CA 1.672 57.909 56.100 0.228 0.000 0.948 227 R CB -0.051 30.416 30.300 0.280 0.000 0.845 227 R HN 0.300 nan 8.270 nan 0.000 0.430 228 S N -0.111 115.647 115.700 0.097 0.000 2.359 228 S HA -0.215 4.254 4.470 -0.001 0.000 0.224 228 S C 1.478 176.068 174.600 -0.016 0.000 1.035 228 S CA 1.444 59.670 58.200 0.043 0.000 1.018 228 S CB -0.486 62.728 63.200 0.023 0.000 0.876 228 S HN 0.380 nan 8.310 nan 0.000 0.448 229 Y N 0.947 121.178 120.300 -0.114 0.000 2.030 229 Y HA -0.358 4.192 4.550 -0.000 0.000 0.272 229 Y C 2.074 177.811 175.900 -0.272 0.000 1.185 229 Y CA 2.045 59.998 58.100 -0.245 0.000 1.120 229 Y CB -0.730 37.558 38.460 -0.287 0.000 0.955 229 Y HN 0.299 nan 8.280 nan 0.000 0.495 230 Y N -0.659 119.470 120.300 -0.284 0.000 2.220 230 Y HA -0.198 4.352 4.550 -0.001 0.000 0.291 230 Y C 2.409 178.316 175.900 0.010 0.000 1.129 230 Y CA 1.604 59.537 58.100 -0.279 0.000 1.161 230 Y CB -0.500 37.421 38.460 -0.899 0.000 0.997 230 Y HN 0.097 nan 8.280 nan 0.000 0.522 231 L N -0.379 120.938 121.223 0.157 0.000 2.191 231 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 231 L C 1.336 178.281 176.870 0.124 0.000 1.103 231 L CA 1.208 56.211 54.840 0.271 0.000 0.769 231 L CB -0.396 41.827 42.059 0.273 0.000 0.908 231 L HN 0.169 nan 8.230 nan 0.000 0.438 232 D N -0.295 120.087 120.400 -0.030 0.000 2.347 232 D HA -0.065 4.574 4.640 -0.001 0.000 0.215 232 D C 1.794 178.031 176.300 -0.105 0.000 0.976 232 D CA 0.753 54.678 54.000 -0.124 0.000 0.884 232 D CB 0.100 40.785 40.800 -0.192 0.000 0.915 232 D HN 0.092 nan 8.370 nan 0.000 0.526 233 R N -1.030 119.452 120.500 -0.030 0.000 2.466 233 R HA 0.298 4.638 4.340 -0.001 0.000 0.279 233 R C 0.974 177.332 176.300 0.097 0.000 0.976 233 R CA 0.366 56.487 56.100 0.037 0.000 1.081 233 R CB 0.629 30.968 30.300 0.065 0.000 1.215 233 R HN 0.127 nan 8.270 nan 0.000 0.546 234 G N -0.163 108.733 108.800 0.160 0.000 2.195 234 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.246 234 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.246 234 G C -0.122 174.910 174.900 0.220 0.000 0.984 234 G CA -0.232 44.975 45.100 0.178 0.000 0.633 234 G HN 0.364 nan 8.290 nan 0.000 0.525 235 Y N 1.524 122.040 120.300 0.360 0.000 2.889 235 Y HA 0.447 4.997 4.550 -0.001 0.000 0.367 235 Y C 2.163 178.237 175.900 0.289 0.000 1.197 235 Y CA 0.310 58.650 58.100 0.400 0.000 1.993 235 Y CB -0.400 38.364 38.460 0.507 0.000 2.112 235 Y HN 0.375 nan 8.280 nan 0.000 0.413 236 A N 0.765 123.677 122.820 0.154 0.000 2.148 236 A HA -0.235 4.084 4.320 -0.001 0.000 0.222 236 A C 2.204 179.650 177.584 -0.230 0.000 1.161 236 A CA 1.534 53.386 52.037 -0.307 0.000 0.662 236 A CB -0.273 18.191 19.000 -0.893 0.000 0.799 236 A HN 0.655 nan 8.150 nan 0.000 0.466 237 R N -2.182 118.291 120.500 -0.044 0.000 2.468 237 R HA 0.259 4.598 4.340 -0.001 0.000 0.280 237 R C -0.094 176.280 176.300 0.122 0.000 0.963 237 R CA -0.577 55.523 56.100 -0.000 0.000 1.083 237 R CB -0.042 30.269 30.300 0.018 0.000 1.200 237 R HN 0.454 nan 8.270 nan 0.000 0.541 238 F N 1.584 121.589 119.950 0.092 0.000 2.602 238 F HA 0.070 4.597 4.527 -0.001 0.000 0.367 238 F C -0.115 175.680 175.800 -0.008 0.000 1.126 238 F CA 0.486 58.507 58.000 0.035 0.000 1.321 238 F CB 0.412 39.453 39.000 0.069 0.000 1.094 238 F HN -0.018 nan 8.300 nan 0.000 0.594 239 N N 6.512 124.520 118.700 -1.154 0.000 2.452 239 N HA 0.199 4.938 4.740 -0.001 0.000 0.277 239 N C -1.588 173.441 175.510 -0.802 0.000 1.078 239 N CA -0.590 51.975 53.050 -0.807 0.000 0.947 239 N CB 1.362 39.656 38.487 -0.322 0.000 1.655 239 N HN 0.681 nan 8.380 nan 0.000 0.490 240 I N 3.518 123.767 120.570 -0.536 0.000 2.329 240 I HA 0.032 4.202 4.170 -0.001 0.000 0.295 240 I C 0.988 177.002 176.117 -0.171 0.000 1.109 240 I CA -0.310 60.823 61.300 -0.277 0.000 1.297 240 I CB 0.501 38.449 38.000 -0.086 0.000 1.433 240 I HN 0.474 nan 8.210 nan 0.000 0.509 241 D N 3.811 124.118 120.400 -0.155 0.000 2.123 241 D HA -0.049 4.591 4.640 -0.001 0.000 0.200 241 D C 0.741 177.012 176.300 -0.049 0.000 0.976 241 D CA 1.116 55.060 54.000 -0.093 0.000 0.831 241 D CB 0.287 41.039 40.800 -0.080 0.000 0.974 241 D HN 0.616 nan 8.370 nan 0.000 0.469 242 S N -1.146 114.530 115.700 -0.039 0.000 2.578 242 S HA 0.451 4.921 4.470 -0.001 0.000 0.272 242 S C -0.840 173.756 174.600 -0.007 0.000 1.145 242 S CA -0.903 57.289 58.200 -0.013 0.000 0.835 242 S CB 2.073 65.269 63.200 -0.007 0.000 1.104 242 S HN 0.062 nan 8.310 nan 0.000 0.458 243 T N -0.279 114.277 114.554 0.003 0.000 2.937 243 T HA 0.606 4.956 4.350 -0.001 0.000 0.297 243 T C -1.000 173.692 174.700 -0.013 0.000 0.991 243 T CA -0.732 61.367 62.100 -0.002 0.000 0.990 243 T CB 1.395 70.264 68.868 0.002 0.000 0.991 243 T HN 0.823 nan 8.240 nan 0.000 0.440 244 Q N 2.386 122.175 119.800 -0.019 0.000 2.243 244 Q HA 0.656 4.996 4.340 -0.001 0.000 0.252 244 Q C -0.987 174.975 176.000 -0.062 0.000 0.909 244 Q CA -1.079 54.706 55.803 -0.031 0.000 0.922 244 Q CB 2.005 30.733 28.738 -0.017 0.000 1.215 244 Q HN 0.519 nan 8.270 nan 0.000 0.427 245 V N 2.055 121.909 119.914 -0.100 0.000 2.380 245 V HA 0.211 4.331 4.120 -0.001 0.000 0.286 245 V C -0.554 175.462 176.094 -0.131 0.000 1.015 245 V CA -0.636 61.559 62.300 -0.176 0.000 0.834 245 V CB 1.666 33.285 31.823 -0.340 0.000 1.009 245 V HN 0.793 nan 8.190 nan 0.000 0.428 246 S N 6.159 121.823 115.700 -0.060 0.000 2.410 246 S HA 0.554 5.024 4.470 -0.001 0.000 0.304 246 S C -0.041 174.578 174.600 0.033 0.000 1.095 246 S CA -0.398 57.799 58.200 -0.005 0.000 1.089 246 S CB 0.533 63.748 63.200 0.026 0.000 0.968 246 S HN 0.527 nan 8.310 nan 0.000 0.480 247 L N 2.530 123.749 121.223 -0.006 0.000 2.452 247 L HA 0.224 4.563 4.340 -0.001 0.000 0.267 247 L C 1.115 178.029 176.870 0.073 0.000 1.188 247 L CA -0.126 54.723 54.840 0.015 0.000 0.821 247 L CB 0.627 42.692 42.059 0.010 0.000 1.102 247 L HN 0.460 nan 8.230 nan 0.000 0.470 248 T N 2.976 117.587 114.554 0.095 0.000 2.904 248 T HA 0.124 4.474 4.350 -0.001 0.000 0.290 248 T C -1.560 173.175 174.700 0.059 0.000 1.018 248 T CA -1.050 61.118 62.100 0.113 0.000 1.075 248 T CB 1.560 70.500 68.868 0.121 0.000 0.986 248 T HN 0.431 nan 8.240 nan 0.000 0.523 249 P HA -0.112 nan 4.420 nan 0.000 0.215 249 P C 0.741 178.061 177.300 0.033 0.000 1.157 249 P CA 1.146 64.264 63.100 0.029 0.000 0.874 249 P CB -0.011 31.701 31.700 0.020 0.000 0.790 250 D N -1.538 118.884 120.400 0.037 0.000 2.352 250 D HA -0.008 4.632 4.640 -0.001 0.000 0.232 250 D C 0.261 176.585 176.300 0.041 0.000 1.055 250 D CA -0.051 53.969 54.000 0.034 0.000 0.891 250 D CB -0.711 40.107 40.800 0.031 0.000 0.897 250 D HN 0.005 nan 8.370 nan 0.000 0.529 251 K N -0.816 119.612 120.400 0.047 0.000 3.048 251 K HA -0.274 4.046 4.320 -0.001 0.000 0.274 251 K C 0.231 176.866 176.600 0.060 0.000 1.098 251 K CA 0.943 57.263 56.287 0.056 0.000 0.807 251 K CB -1.068 31.469 32.500 0.062 0.000 1.217 251 K HN 0.354 nan 8.250 nan 0.000 0.477 252 K N -0.168 120.260 120.400 0.047 0.000 2.358 252 K HA 0.144 4.464 4.320 -0.001 0.000 0.197 252 K C 0.781 177.391 176.600 0.017 0.000 1.025 252 K CA 0.426 56.737 56.287 0.040 0.000 1.104 252 K CB 1.295 33.814 32.500 0.032 0.000 0.855 252 K HN 0.279 nan 8.250 nan 0.000 0.531 253 G N 1.705 110.508 108.800 0.005 0.000 2.659 253 G HA2 0.641 4.601 3.960 -0.001 0.000 0.296 253 G HA3 0.641 4.601 3.960 -0.001 0.000 0.296 253 G C -1.165 173.676 174.900 -0.099 0.000 1.369 253 G CA -0.787 44.274 45.100 -0.065 0.000 0.937 253 G HN 0.163 nan 8.290 nan 0.000 0.485 254 I N -1.641 118.782 120.570 -0.244 0.000 2.619 254 I HA 0.591 4.761 4.170 -0.001 0.000 0.292 254 I C -1.725 174.165 176.117 -0.378 0.000 1.100 254 I CA -1.333 59.815 61.300 -0.252 0.000 1.043 254 I CB 2.305 40.055 38.000 -0.417 0.000 1.239 254 I HN 0.340 nan 8.210 nan 0.000 0.420 255 Y N 4.589 124.812 120.300 -0.128 0.000 2.326 255 Y HA 0.617 5.166 4.550 -0.000 0.000 0.337 255 Y C 0.002 175.839 175.900 -0.105 0.000 1.023 255 Y CA -0.762 57.285 58.100 -0.089 0.000 1.143 255 Y CB 1.943 40.364 38.460 -0.064 0.000 1.183 255 Y HN 0.328 nan 8.280 nan 0.000 0.485 256 V N 3.019 122.926 119.914 -0.011 0.000 2.409 256 V HA 0.473 4.593 4.120 -0.001 0.000 0.291 256 V C -0.211 175.895 176.094 0.021 0.000 1.020 256 V CA -0.749 61.535 62.300 -0.026 0.000 0.848 256 V CB 1.852 33.637 31.823 -0.063 0.000 0.990 256 V HN 0.804 nan 8.190 nan 0.000 0.430 257 T N 3.884 118.447 114.554 0.016 0.000 2.809 257 T HA 0.588 4.938 4.350 -0.001 0.000 0.284 257 T C -1.016 173.697 174.700 0.022 0.000 0.992 257 T CA -0.541 61.576 62.100 0.028 0.000 0.957 257 T CB 1.423 70.306 68.868 0.024 0.000 0.942 257 T HN 0.705 nan 8.240 nan 0.000 0.439 258 V N 5.850 125.788 119.914 0.041 0.000 2.357 258 V HA 0.556 4.675 4.120 -0.001 0.000 0.284 258 V C -0.676 175.435 176.094 0.029 0.000 1.018 258 V CA -0.846 61.478 62.300 0.040 0.000 0.841 258 V CB 1.031 32.899 31.823 0.075 0.000 0.991 258 V HN 0.932 nan 8.190 nan 0.000 0.437 259 N N 8.103 126.804 118.700 0.000 0.000 2.437 259 N HA 0.369 5.109 4.740 -0.001 0.000 0.243 259 N C -0.064 175.407 175.510 -0.066 0.000 1.041 259 N CA -0.025 53.011 53.050 -0.023 0.000 0.940 259 N CB 1.561 40.035 38.487 -0.022 0.000 1.133 259 N HN 0.915 nan 8.380 nan 0.000 0.506 260 I N -1.335 119.186 120.570 -0.081 0.000 3.205 260 I HA 0.623 4.793 4.170 -0.001 0.000 0.310 260 I C -0.341 175.664 176.117 -0.187 0.000 1.089 260 I CA -0.518 60.666 61.300 -0.194 0.000 1.023 260 I CB 1.969 39.881 38.000 -0.148 0.000 1.269 260 I HN 0.010 nan 8.210 nan 0.000 0.512 261 T N 1.413 115.788 114.554 -0.298 0.000 3.187 261 T HA 0.267 4.617 4.350 -0.001 0.000 0.328 261 T C -0.992 173.630 174.700 -0.129 0.000 0.951 261 T CA -0.468 61.541 62.100 -0.151 0.000 1.049 261 T CB 0.774 69.570 68.868 -0.121 0.000 1.015 261 T HN 0.643 nan 8.240 nan 0.000 0.461 262 E N 1.595 121.805 120.200 0.016 0.000 2.316 262 E HA 0.497 4.847 4.350 -0.001 0.000 0.275 262 E C 1.092 177.862 176.600 0.284 0.000 1.029 262 E CA -0.537 55.950 56.400 0.146 0.000 0.871 262 E CB 1.052 30.825 29.700 0.121 0.000 1.022 262 E HN 0.626 nan 8.360 nan 0.000 0.418 263 G N 3.007 112.068 108.800 0.436 0.000 3.022 263 G HA2 0.036 3.996 3.960 -0.001 0.000 0.157 263 G HA3 0.036 3.996 3.960 -0.001 0.000 0.157 263 G C -0.136 175.057 174.900 0.489 0.000 1.691 263 G CA -0.165 45.183 45.100 0.413 0.000 1.079 263 G HN 0.476 nan 8.290 nan 0.000 0.549 264 D N -0.786 119.896 120.400 0.469 0.000 2.467 264 D HA 0.350 4.990 4.640 -0.001 0.000 0.245 264 D C -0.344 175.981 176.300 0.042 0.000 1.038 264 D CA -0.270 53.829 54.000 0.165 0.000 1.038 264 D CB 1.565 42.276 40.800 -0.148 0.000 1.278 264 D HN 0.233 nan 8.370 nan 0.000 0.564 265 Q N 0.264 119.917 119.800 -0.245 0.000 2.259 265 Q HA 0.341 4.681 4.340 -0.001 0.000 0.249 265 Q C -1.044 174.852 176.000 -0.174 0.000 0.914 265 Q CA -0.237 55.381 55.803 -0.308 0.000 0.904 265 Q CB 1.015 29.532 28.738 -0.368 0.000 1.213 265 Q HN 0.326 nan 8.270 nan 0.000 0.428 266 Y N 0.433 120.681 120.300 -0.086 0.000 2.524 266 Y HA 0.352 4.901 4.550 -0.001 0.000 0.344 266 Y C -0.383 175.524 175.900 0.012 0.000 1.012 266 Y CA -1.021 57.066 58.100 -0.023 0.000 1.068 266 Y CB 1.569 40.021 38.460 -0.014 0.000 1.249 266 Y HN 0.355 nan 8.280 nan 0.000 0.468 267 K N 2.084 122.581 120.400 0.162 0.000 2.183 267 K HA 0.414 4.734 4.320 -0.001 0.000 0.274 267 K C -1.182 175.501 176.600 0.139 0.000 1.009 267 K CA -0.767 55.587 56.287 0.110 0.000 0.888 267 K CB 1.176 33.708 32.500 0.052 0.000 1.078 267 K HN 0.387 nan 8.250 nan 0.000 0.459 268 L N 3.629 124.927 121.223 0.126 0.000 2.363 268 L HA 0.066 4.406 4.340 -0.001 0.000 0.286 268 L C 0.756 177.674 176.870 0.081 0.000 1.106 268 L CA 0.534 55.449 54.840 0.125 0.000 0.859 268 L CB 0.181 42.311 42.059 0.118 0.000 1.223 268 L HN 0.776 nan 8.230 nan 0.000 0.446 269 S N 2.596 118.341 115.700 0.075 0.000 2.650 269 S HA 0.544 5.014 4.470 -0.001 0.000 0.219 269 S C 0.651 175.277 174.600 0.044 0.000 0.960 269 S CA 0.129 58.361 58.200 0.053 0.000 0.925 269 S CB -0.596 62.634 63.200 0.050 0.000 0.775 269 S HN 1.138 nan 8.310 nan 0.000 0.525 270 G N -0.525 108.304 108.800 0.048 0.000 2.345 270 G HA2 0.332 4.292 3.960 -0.001 0.000 0.310 270 G HA3 0.332 4.292 3.960 -0.001 0.000 0.310 270 G C -1.705 173.219 174.900 0.041 0.000 1.476 270 G CA -0.483 44.640 45.100 0.038 0.000 0.978 270 G HN 0.627 nan 8.290 nan 0.000 0.656 271 V N 1.227 121.160 119.914 0.032 0.000 2.385 271 V HA 0.437 4.557 4.120 -0.001 0.000 0.277 271 V C -0.546 175.562 176.094 0.024 0.000 1.012 271 V CA -0.834 61.485 62.300 0.032 0.000 0.832 271 V CB 1.399 33.239 31.823 0.029 0.000 1.028 271 V HN 0.644 nan 8.190 nan 0.000 0.436 272 E N 2.920 123.133 120.200 0.022 0.000 2.052 272 E HA 0.230 4.580 4.350 -0.001 0.000 0.283 272 E C -0.323 176.285 176.600 0.014 0.000 1.071 272 E CA 0.084 56.494 56.400 0.016 0.000 0.851 272 E CB 1.714 31.423 29.700 0.015 0.000 1.066 272 E HN 0.481 nan 8.360 nan 0.000 0.396 273 V N 3.630 123.551 119.914 0.011 0.000 2.546 273 V HA 0.564 4.684 4.120 -0.001 0.000 0.284 273 V C -0.174 175.921 176.094 0.003 0.000 1.050 273 V CA 0.068 62.373 62.300 0.007 0.000 0.981 273 V CB 1.125 32.952 31.823 0.006 0.000 0.990 273 V HN 0.730 nan 8.190 nan 0.000 0.474 274 S N 4.311 120.011 115.700 0.000 0.000 2.671 274 S HA 1.021 5.491 4.470 -0.001 0.000 0.277 274 S C -0.121 174.474 174.600 -0.008 0.000 1.165 274 S CA -0.087 58.112 58.200 -0.003 0.000 0.822 274 S CB 1.359 64.559 63.200 -0.000 0.000 1.150 274 S HN 2.519 nan 8.310 nan 0.000 0.479 275 G N 0.879 109.672 108.800 -0.011 0.000 2.498 275 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.651 275 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.651 275 G C -0.908 173.977 174.900 -0.025 0.000 1.284 275 G CA -0.649 44.441 45.100 -0.015 0.000 0.950 275 G HN 0.974 nan 8.290 nan 0.000 0.511 276 N N 0.997 119.679 118.700 -0.031 0.000 2.670 276 N HA 0.223 4.963 4.740 -0.001 0.000 0.296 276 N C 1.126 176.588 175.510 -0.081 0.000 1.216 276 N CA -0.202 52.821 53.050 -0.045 0.000 1.123 276 N CB -0.289 38.175 38.487 -0.038 0.000 1.459 276 N HN 0.397 nan 8.380 nan 0.000 0.509 277 L N 0.237 121.418 121.223 -0.070 0.000 2.600 277 L HA 0.436 4.775 4.340 -0.001 0.000 0.221 277 L C 1.002 177.808 176.870 -0.106 0.000 1.197 277 L CA -0.523 54.264 54.840 -0.089 0.000 0.838 277 L CB 0.415 42.448 42.059 -0.043 0.000 1.474 277 L HN 0.261 nan 8.230 nan 0.000 0.514 278 A N -0.141 122.640 122.820 -0.064 0.000 2.795 278 A HA 0.522 4.841 4.320 -0.001 0.000 0.282 278 A C 0.509 178.092 177.584 -0.001 0.000 0.964 278 A CA 0.191 52.224 52.037 -0.006 0.000 1.045 278 A CB 0.017 18.974 19.000 -0.071 0.000 1.174 278 A HN 0.972 nan 8.150 nan 0.000 0.493 279 G N 0.268 109.007 108.800 -0.102 0.000 2.417 279 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.291 279 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.291 279 G C -0.179 174.364 174.900 -0.594 0.000 1.094 279 G CA 0.520 45.459 45.100 -0.268 0.000 1.146 279 G HN 0.968 nan 8.290 nan 0.000 0.519 280 H N -1.195 117.801 119.070 -0.124 0.000 3.192 280 H HA 0.249 4.804 4.556 -0.002 0.000 0.247 280 H C 1.843 177.123 175.328 -0.081 0.000 1.203 280 H CA 0.311 56.273 56.048 -0.144 0.000 0.973 280 H CB 0.250 29.857 29.762 -0.258 0.000 2.500 280 H HN 0.269 nan 8.280 nan 0.000 0.678 281 S N 0.744 116.449 115.700 0.008 0.000 2.359 281 S HA -0.237 4.233 4.470 -0.001 0.000 0.224 281 S C 2.547 177.158 174.600 0.017 0.000 1.035 281 S CA 1.227 59.431 58.200 0.008 0.000 1.018 281 S CB -0.213 62.981 63.200 -0.009 0.000 0.876 281 S HN 0.603 nan 8.310 nan 0.000 0.448 282 A N 1.684 124.510 122.820 0.010 0.000 1.927 282 A HA -0.261 4.059 4.320 -0.001 0.000 0.220 282 A C 2.091 179.698 177.584 0.039 0.000 1.185 282 A CA 1.937 53.986 52.037 0.019 0.000 0.639 282 A CB -0.592 18.416 19.000 0.013 0.000 0.820 282 A HN 0.626 nan 8.150 nan 0.000 0.451 283 E N -0.422 119.815 120.200 0.062 0.000 2.042 283 E HA -0.069 4.281 4.350 -0.001 0.000 0.189 283 E C 2.143 178.778 176.600 0.058 0.000 0.974 283 E CA 0.998 57.446 56.400 0.079 0.000 0.806 283 E CB -0.423 29.356 29.700 0.132 0.000 0.769 283 E HN 0.861 nan 8.360 nan 0.000 0.451 284 I N 0.038 120.639 120.570 0.051 0.000 2.208 284 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 284 I C 1.758 177.890 176.117 0.024 0.000 1.097 284 I CA 1.678 62.997 61.300 0.032 0.000 1.363 284 I CB -0.457 37.554 38.000 0.019 0.000 1.051 284 I HN -0.020 nan 8.210 nan 0.000 0.413 285 E N 0.655 120.869 120.200 0.023 0.000 2.204 285 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 285 E C 2.143 178.754 176.600 0.019 0.000 0.990 285 E CA 1.048 57.459 56.400 0.018 0.000 0.821 285 E CB -0.102 29.608 29.700 0.015 0.000 0.750 285 E HN 0.531 nan 8.360 nan 0.000 0.477 286 Q N 0.093 119.908 119.800 0.024 0.000 2.291 286 Q HA -0.019 4.320 4.340 -0.001 0.000 0.205 286 Q C 1.678 177.690 176.000 0.019 0.000 0.970 286 Q CA 0.791 56.608 55.803 0.023 0.000 0.876 286 Q CB 0.221 28.977 28.738 0.030 0.000 0.935 286 Q HN 0.302 nan 8.270 nan 0.000 0.455 287 L N -0.867 120.368 121.223 0.020 0.000 2.416 287 L HA 0.035 4.375 4.340 -0.001 0.000 0.216 287 L C 2.155 179.031 176.870 0.010 0.000 1.098 287 L CA 1.025 55.874 54.840 0.015 0.000 0.840 287 L CB -0.603 41.465 42.059 0.016 0.000 0.981 287 L HN 0.308 nan 8.230 nan 0.000 0.462 288 T N -2.170 112.392 114.554 0.012 0.000 2.612 288 T HA -0.053 4.297 4.350 -0.001 0.000 0.259 288 T C 1.267 175.974 174.700 0.011 0.000 1.065 288 T CA 0.460 62.567 62.100 0.012 0.000 1.167 288 T CB -0.058 68.818 68.868 0.014 0.000 0.863 288 T HN -0.067 nan 8.240 nan 0.000 0.407 292 P HA 0.033 nan 4.420 nan 0.000 0.208 292 P C 0.717 178.025 177.300 0.013 0.000 1.203 292 P CA 1.174 64.281 63.100 0.011 0.000 0.920 292 P CB 0.158 31.863 31.700 0.007 0.000 0.769 293 G N 0.077 108.884 108.800 0.011 0.000 3.936 293 G HA2 0.074 4.034 3.960 -0.001 0.000 0.296 293 G HA3 0.074 4.034 3.960 -0.001 0.000 0.296 293 G C 0.192 175.101 174.900 0.015 0.000 1.121 293 G CA -0.268 44.839 45.100 0.012 0.000 0.899 293 G HN 0.367 nan 8.290 nan 0.000 0.542 294 E N 0.668 120.878 120.200 0.017 0.000 2.384 294 E HA 0.192 4.541 4.350 -0.001 0.000 0.266 294 E C -0.414 176.207 176.600 0.035 0.000 1.012 294 E CA -0.496 55.914 56.400 0.016 0.000 0.901 294 E CB 0.552 30.258 29.700 0.011 0.000 0.967 294 E HN -0.074 nan 8.360 nan 0.000 0.435 295 L N 4.159 125.401 121.223 0.032 0.000 2.399 295 L HA 0.193 4.532 4.340 -0.001 0.000 0.265 295 L C -0.124 176.801 176.870 0.092 0.000 1.089 295 L CA -0.347 54.535 54.840 0.070 0.000 0.802 295 L CB 0.170 42.255 42.059 0.044 0.000 1.180 295 L HN 0.517 nan 8.230 nan 0.000 0.454 296 Y N 1.821 122.142 120.300 0.035 0.000 2.805 296 Y HA -0.115 4.435 4.550 -0.000 0.000 0.337 296 Y C 1.201 177.111 175.900 0.017 0.000 1.252 296 Y CA 0.909 59.025 58.100 0.027 0.000 1.515 296 Y CB 0.339 38.818 38.460 0.032 0.000 1.305 296 Y HN 0.719 nan 8.280 nan 0.000 0.600 297 N N 2.442 120.746 118.700 -0.660 0.000 2.612 297 N HA 0.109 4.848 4.740 -0.001 0.000 0.224 297 N C 1.276 176.425 175.510 -0.601 0.000 1.051 297 N CA 1.243 54.015 53.050 -0.464 0.000 0.889 297 N CB 0.649 38.969 38.487 -0.278 0.000 1.449 297 N HN 1.031 nan 8.380 nan 0.000 0.442 298 G N -0.055 108.236 108.800 -0.848 0.000 3.586 298 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.212 298 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.212 298 G C 1.166 175.952 174.900 -0.189 0.000 1.411 298 G CA 1.422 46.259 45.100 -0.438 0.000 0.898 298 G HN 0.552 nan 8.290 nan 0.000 0.575 299 T N -0.452 114.011 114.554 -0.151 0.000 2.857 299 T HA 0.119 4.469 4.350 -0.001 0.000 0.266 299 T C 2.035 176.675 174.700 -0.100 0.000 1.048 299 T CA 2.051 64.096 62.100 -0.091 0.000 1.139 299 T CB -0.101 68.722 68.868 -0.076 0.000 0.874 299 T HN 0.629 nan 8.240 nan 0.000 0.455 300 K N 0.829 121.146 120.400 -0.138 0.000 2.063 300 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 300 K C 2.221 178.757 176.600 -0.106 0.000 1.048 300 K CA 1.546 57.763 56.287 -0.117 0.000 0.928 300 K CB -0.499 31.918 32.500 -0.138 0.000 0.713 300 K HN 0.299 nan 8.250 nan 0.000 0.442 301 V N 0.873 120.695 119.914 -0.152 0.000 2.332 301 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 301 V C 2.206 178.274 176.094 -0.044 0.000 1.055 301 V CA 2.340 64.583 62.300 -0.095 0.000 1.038 301 V CB -0.761 30.994 31.823 -0.114 0.000 0.651 301 V HN 0.452 nan 8.190 nan 0.000 0.450 302 T N -0.388 114.139 114.554 -0.046 0.000 2.788 302 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 302 T C 1.984 176.672 174.700 -0.020 0.000 1.044 302 T CA 1.793 63.881 62.100 -0.019 0.000 1.139 302 T CB -0.215 68.643 68.868 -0.016 0.000 0.867 302 T HN 0.402 nan 8.240 nan 0.000 0.454 303 K N 1.243 121.624 120.400 -0.032 0.000 2.057 303 K HA 0.076 4.396 4.320 -0.001 0.000 0.207 303 K C 2.179 178.768 176.600 -0.019 0.000 1.049 303 K CA 1.370 57.641 56.287 -0.027 0.000 0.931 303 K CB -0.441 32.038 32.500 -0.036 0.000 0.714 303 K HN 0.268 nan 8.250 nan 0.000 0.440 304 M N 0.429 120.017 119.600 -0.020 0.000 2.065 304 M HA -0.205 4.275 4.480 -0.001 0.000 0.259 304 M C 1.974 178.272 176.300 -0.002 0.000 1.069 304 M CA 2.040 57.334 55.300 -0.010 0.000 1.110 304 M CB -0.215 32.380 32.600 -0.009 0.000 1.328 304 M HN 0.229 nan 8.290 nan 0.000 0.405 305 E N 0.093 120.293 120.200 -0.000 0.000 2.049 305 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 305 E C 1.624 178.227 176.600 0.004 0.000 1.007 305 E CA 1.668 58.072 56.400 0.005 0.000 0.809 305 E CB -0.197 29.509 29.700 0.010 0.000 0.749 305 E HN 0.504 nan 8.360 nan 0.000 0.450 306 D N 0.669 121.069 120.400 0.000 0.000 2.117 306 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 306 D C 1.547 177.846 176.300 -0.001 0.000 0.987 306 D CA 0.977 54.977 54.000 -0.001 0.000 0.829 306 D CB -0.398 40.399 40.800 -0.005 0.000 0.961 306 D HN 0.118 nan 8.370 nan 0.000 0.460 307 D N 0.532 120.931 120.400 -0.002 0.000 2.133 307 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 307 D C 2.279 178.584 176.300 0.008 0.000 0.997 307 D CA 0.532 54.533 54.000 0.001 0.000 0.840 307 D CB -0.307 40.494 40.800 0.002 0.000 0.947 307 D HN 0.309 nan 8.370 nan 0.000 0.452 308 I N 0.584 121.159 120.570 0.007 0.000 2.252 308 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 308 I C 2.227 178.349 176.117 0.007 0.000 1.102 308 I CA 1.030 62.335 61.300 0.007 0.000 1.385 308 I CB -0.158 37.843 38.000 0.002 0.000 1.064 308 I HN -0.037 nan 8.210 nan 0.000 0.414 309 K N 1.239 121.643 120.400 0.006 0.000 2.026 309 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 309 K C 2.085 178.690 176.600 0.009 0.000 1.048 309 K CA 1.327 57.618 56.287 0.007 0.000 0.929 309 K CB -0.156 32.346 32.500 0.004 0.000 0.713 309 K HN 0.241 nan 8.250 nan 0.000 0.439 310 K N 0.924 121.325 120.400 0.002 0.000 2.211 310 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 310 K C 2.055 178.660 176.600 0.008 0.000 1.047 310 K CA 0.744 57.028 56.287 -0.006 0.000 0.935 310 K CB -0.096 32.397 32.500 -0.012 0.000 0.728 310 K HN 0.143 nan 8.250 nan 0.000 0.452 311 L N 1.192 122.435 121.223 0.034 0.000 2.023 311 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 311 L C 1.931 178.907 176.870 0.177 0.000 1.073 311 L CA 1.545 56.437 54.840 0.086 0.000 0.745 311 L CB -0.535 41.575 42.059 0.083 0.000 0.900 311 L HN 0.219 nan 8.230 nan 0.000 0.435 312 L N -0.249 121.045 121.223 0.118 0.000 2.201 312 L HA -0.106 4.234 4.340 -0.001 0.000 0.212 312 L C 2.581 179.577 176.870 0.210 0.000 1.105 312 L CA 0.854 55.801 54.840 0.178 0.000 0.775 312 L CB -1.020 41.079 42.059 0.067 0.000 0.913 312 L HN 0.368 nan 8.230 nan 0.000 0.440 313 G N 0.346 109.194 108.800 0.080 0.000 2.433 313 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.216 313 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.216 313 G C 1.585 176.460 174.900 -0.041 0.000 1.186 313 G CA 0.219 45.319 45.100 0.001 0.000 0.779 313 G HN 0.329 nan 8.290 nan 0.000 0.543 314 R N -0.742 119.712 120.500 -0.076 0.000 2.377 314 R HA 0.007 4.346 4.340 -0.001 0.000 0.207 314 R C 0.716 176.822 176.300 -0.322 0.000 1.075 314 R CA 0.465 56.441 56.100 -0.207 0.000 1.035 314 R CB -0.186 29.951 30.300 -0.272 0.000 0.857 314 R HN 0.481 nan 8.270 nan 0.000 0.475 315 Y N -0.803 119.442 120.300 -0.092 0.000 2.584 315 Y HA 0.258 4.809 4.550 0.001 0.000 0.254 315 Y C 1.439 177.159 175.900 -0.300 0.000 1.177 315 Y CA 0.132 58.163 58.100 -0.114 0.000 1.216 315 Y CB 1.215 39.636 38.460 -0.065 0.000 1.172 315 Y HN 0.216 nan 8.280 nan 0.000 0.529 316 G N -0.702 107.980 108.800 -0.196 0.000 2.175 316 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.244 316 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.244 316 G C -0.281 174.366 174.900 -0.422 0.000 0.982 316 G CA -0.395 44.480 45.100 -0.375 0.000 0.641 316 G HN 0.357 nan 8.290 nan 0.000 0.527 317 Y N 0.319 120.616 120.300 -0.006 0.000 2.434 317 Y HA 0.575 5.126 4.550 0.001 0.000 0.341 317 Y C 1.319 177.161 175.900 -0.096 0.000 0.965 317 Y CA -0.066 58.033 58.100 -0.002 0.000 1.205 317 Y CB 1.633 40.107 38.460 0.022 0.000 1.121 317 Y HN 0.191 nan 8.280 nan 0.000 0.507 318 A N 2.529 125.298 122.820 -0.084 0.000 2.095 318 A HA 0.077 4.397 4.320 -0.001 0.000 0.212 318 A C -0.106 177.040 177.584 -0.729 0.000 1.162 318 A CA 0.553 52.307 52.037 -0.472 0.000 0.753 318 A CB -0.034 18.525 19.000 -0.736 0.000 0.840 318 A HN 0.748 nan 8.150 nan 0.000 0.468 319 Y N 0.861 121.227 120.300 0.111 0.000 2.480 319 Y HA 0.294 4.844 4.550 0.001 0.000 0.356 319 Y C -2.508 173.438 175.900 0.077 0.000 0.922 319 Y CA -3.259 54.889 58.100 0.079 0.000 1.146 319 Y CB 0.290 38.795 38.460 0.075 0.000 1.185 319 Y HN 0.180 nan 8.280 nan 0.000 0.624 320 P HA 0.201 nan 4.420 nan 0.000 0.282 320 P C -0.654 176.682 177.300 0.060 0.000 1.262 320 P CA -0.389 62.751 63.100 0.066 0.000 0.773 320 P CB 0.983 32.699 31.700 0.028 0.000 0.879 321 R N 2.082 122.610 120.500 0.047 0.000 2.229 321 R HA 0.584 4.924 4.340 -0.001 0.000 0.332 321 R C -0.972 175.340 176.300 0.020 0.000 0.989 321 R CA -0.987 55.138 56.100 0.041 0.000 0.842 321 R CB 0.600 30.927 30.300 0.044 0.000 1.119 321 R HN 0.140 nan 8.270 nan 0.000 0.456 322 V N 4.554 124.480 119.914 0.021 0.000 2.409 322 V HA 0.251 4.371 4.120 -0.001 0.000 0.291 322 V C -0.303 175.803 176.094 0.020 0.000 1.020 322 V CA -0.652 61.657 62.300 0.014 0.000 0.848 322 V CB 1.346 33.176 31.823 0.011 0.000 0.990 322 V HN 0.872 nan 8.190 nan 0.000 0.430 323 Q N 3.264 123.075 119.800 0.019 0.000 2.304 323 Q HA 0.754 5.094 4.340 -0.001 0.000 0.270 323 Q C -0.771 175.244 176.000 0.025 0.000 1.035 323 Q CA -0.634 55.183 55.803 0.023 0.000 0.781 323 Q CB 2.344 31.095 28.738 0.022 0.000 1.261 323 Q HN 0.640 nan 8.270 nan 0.000 0.444 324 S N 3.203 118.923 115.700 0.033 0.000 2.593 324 S HA 0.814 5.283 4.470 -0.001 0.000 0.297 324 S C -0.374 174.251 174.600 0.041 0.000 1.112 324 S CA -0.837 57.387 58.200 0.040 0.000 1.043 324 S CB 1.759 64.991 63.200 0.054 0.000 1.054 324 S HN 0.822 nan 8.310 nan 0.000 0.516 325 M N 1.704 121.325 119.600 0.035 0.000 2.324 325 M HA 0.486 4.966 4.480 -0.001 0.000 0.288 325 M C -3.150 173.157 176.300 0.011 0.000 1.097 325 M CA -1.880 53.432 55.300 0.021 0.000 0.928 325 M CB 2.474 35.081 32.600 0.012 0.000 1.648 325 M HN 0.419 nan 8.290 nan 0.000 0.460 326 P HA 0.246 nan 4.420 nan 0.000 0.286 326 P C -1.503 175.759 177.300 -0.062 0.000 1.269 326 P CA -0.204 62.859 63.100 -0.061 0.000 0.787 326 P CB 0.743 32.342 31.700 -0.169 0.000 0.920 327 E N 3.693 123.865 120.200 -0.046 0.000 2.173 327 E HA 0.256 4.606 4.350 -0.001 0.000 0.249 327 E C -0.049 176.526 176.600 -0.041 0.000 0.923 327 E CA -0.350 56.031 56.400 -0.031 0.000 0.754 327 E CB 0.648 30.344 29.700 -0.006 0.000 1.177 327 E HN 0.440 nan 8.360 nan 0.000 0.430 328 I N 2.374 122.902 120.570 -0.071 0.000 2.416 328 I HA 0.085 4.254 4.170 -0.001 0.000 0.288 328 I C 0.459 176.592 176.117 0.028 0.000 1.051 328 I CA -0.199 61.056 61.300 -0.075 0.000 1.375 328 I CB 0.346 38.241 38.000 -0.175 0.000 1.407 328 I HN 0.177 nan 8.210 nan 0.000 0.516 329 N N 4.334 123.096 118.700 0.104 0.000 2.399 329 N HA 0.259 4.999 4.740 -0.001 0.000 0.280 329 N C -1.383 174.232 175.510 0.174 0.000 1.008 329 N CA -0.678 52.439 53.050 0.112 0.000 0.894 329 N CB 1.180 39.712 38.487 0.074 0.000 1.273 329 N HN 0.360 nan 8.380 nan 0.000 0.486 330 D N 2.931 123.411 120.400 0.133 0.000 2.470 330 D HA 0.542 5.182 4.640 -0.001 0.000 0.226 330 D C -0.310 175.997 176.300 0.012 0.000 1.196 330 D CA 0.399 54.450 54.000 0.084 0.000 0.979 330 D CB 0.308 41.154 40.800 0.076 0.000 1.059 330 D HN 0.651 nan 8.370 nan 0.000 0.515 335 V N 0.960 120.957 119.914 0.138 0.000 2.709 335 V HA 0.824 4.944 4.120 -0.001 0.000 0.308 335 V C -0.652 175.474 176.094 0.053 0.000 1.062 335 V CA -0.931 61.394 62.300 0.041 0.000 0.901 335 V CB 2.009 33.791 31.823 -0.070 0.000 1.003 335 V HN 1.142 nan 8.190 nan 0.000 0.425 336 K N 4.028 124.446 120.400 0.030 0.000 2.367 336 K HA 0.551 4.870 4.320 -0.001 0.000 0.263 336 K C -1.074 175.547 176.600 0.035 0.000 1.000 336 K CA -0.256 56.053 56.287 0.037 0.000 0.891 336 K CB 0.981 33.497 32.500 0.028 0.000 1.117 336 K HN 0.680 nan 8.250 nan 0.000 0.443 337 L N 5.441 126.698 121.223 0.057 0.000 2.369 337 L HA 0.298 4.638 4.340 -0.001 0.000 0.279 337 L C 0.263 177.158 176.870 0.041 0.000 1.108 337 L CA -0.206 54.671 54.840 0.062 0.000 0.852 337 L CB 0.412 42.527 42.059 0.094 0.000 1.169 337 L HN 0.477 nan 8.230 nan 0.000 0.452 338 R N 3.950 124.469 120.500 0.031 0.000 2.207 338 R HA 0.416 4.756 4.340 -0.001 0.000 0.334 338 R C -1.028 175.287 176.300 0.025 0.000 1.013 338 R CA -0.530 55.584 56.100 0.023 0.000 0.858 338 R CB 1.593 31.902 30.300 0.015 0.000 1.094 338 R HN 0.283 nan 8.270 nan 0.000 0.457 339 V N 3.615 123.542 119.914 0.022 0.000 2.409 339 V HA 0.211 4.331 4.120 -0.001 0.000 0.291 339 V C -0.048 176.053 176.094 0.012 0.000 1.020 339 V CA -0.985 61.327 62.300 0.020 0.000 0.848 339 V CB 1.705 33.540 31.823 0.020 0.000 0.990 339 V HN 0.580 nan 8.190 nan 0.000 0.430 340 N N 3.635 122.341 118.700 0.010 0.000 2.419 340 N HA 0.622 5.362 4.740 -0.001 0.000 0.277 340 N C -1.116 174.394 175.510 0.001 0.000 1.006 340 N CA -0.166 52.886 53.050 0.005 0.000 0.923 340 N CB 1.802 40.293 38.487 0.007 0.000 1.140 340 N HN 0.417 nan 8.380 nan 0.000 0.488 341 V N 2.351 122.260 119.914 -0.008 0.000 2.735 341 V HA 0.419 4.539 4.120 -0.001 0.000 0.310 341 V C -0.957 175.118 176.094 -0.031 0.000 1.061 341 V CA -0.746 61.543 62.300 -0.018 0.000 0.913 341 V CB 1.949 33.756 31.823 -0.026 0.000 1.005 341 V HN 0.647 nan 8.190 nan 0.000 0.428 342 D N 3.309 123.689 120.400 -0.033 0.000 2.358 342 D HA 0.513 5.153 4.640 -0.001 0.000 0.253 342 D C -0.048 176.211 176.300 -0.068 0.000 1.288 342 D CA -0.208 53.767 54.000 -0.043 0.000 0.950 342 D CB 1.677 42.471 40.800 -0.010 0.000 1.197 342 D HN 0.755 nan 8.370 nan 0.000 0.550 343 A N 2.419 125.136 122.820 -0.171 0.000 2.524 343 A HA 0.543 4.863 4.320 -0.001 0.000 0.250 343 A C 1.298 178.798 177.584 -0.141 0.000 1.078 343 A CA 0.480 52.327 52.037 -0.317 0.000 0.761 343 A CB 0.390 18.881 19.000 -0.848 0.000 1.012 343 A HN 0.551 nan 8.150 nan 0.000 0.500 344 G N 1.507 110.344 108.800 0.061 0.000 2.466 344 G HA2 0.014 3.974 3.960 -0.001 0.000 0.204 344 G HA3 0.014 3.974 3.960 -0.001 0.000 0.204 344 G C 0.524 175.596 174.900 0.287 0.000 1.600 344 G CA 0.107 45.327 45.100 0.200 0.000 1.038 344 G HN 0.942 nan 8.290 nan 0.000 0.515 345 N N -0.758 118.157 118.700 0.359 0.000 2.492 345 N HA 0.309 5.049 4.740 -0.001 0.000 0.289 345 N C -0.725 175.023 175.510 0.397 0.000 1.133 345 N CA -0.545 52.702 53.050 0.328 0.000 0.961 345 N CB 1.302 39.940 38.487 0.252 0.000 1.186 345 N HN 0.238 nan 8.380 nan 0.000 0.493 346 R N 2.727 123.390 120.500 0.271 0.000 2.246 346 R HA 0.266 4.606 4.340 -0.001 0.000 0.332 346 R C -1.246 175.123 176.300 0.115 0.000 0.974 346 R CA -0.505 55.656 56.100 0.101 0.000 0.837 346 R CB 0.476 30.808 30.300 0.055 0.000 1.145 346 R HN 0.420 nan 8.270 nan 0.000 0.467 347 F N 3.743 123.668 119.950 -0.041 0.000 2.420 347 F HA 0.238 4.764 4.527 -0.002 0.000 0.352 347 F C -0.309 175.435 175.800 -0.094 0.000 1.108 347 F CA -0.066 57.947 58.000 0.022 0.000 1.162 347 F CB 0.841 39.852 39.000 0.018 0.000 1.118 347 F HN 0.458 nan 8.300 nan 0.000 0.510 348 Y N 3.569 123.915 120.300 0.077 0.000 2.915 348 Y HA 0.356 4.905 4.550 -0.002 0.000 0.350 348 Y C -0.130 175.810 175.900 0.067 0.000 1.061 348 Y CA -1.254 56.876 58.100 0.050 0.000 1.179 348 Y CB 0.510 38.971 38.460 0.003 0.000 1.180 348 Y HN 0.336 nan 8.280 nan 0.000 0.605 349 V N 0.479 120.511 119.914 0.197 0.000 2.637 349 V HA 0.506 4.626 4.120 -0.001 0.000 0.296 349 V C 0.056 176.215 176.094 0.109 0.000 1.046 349 V CA -0.694 61.699 62.300 0.155 0.000 1.066 349 V CB 1.529 33.431 31.823 0.133 0.000 0.968 349 V HN 0.717 nan 8.190 nan 0.000 0.483 350 R N 2.860 123.413 120.500 0.089 0.000 2.500 350 R HA 0.494 4.833 4.340 -0.001 0.000 0.299 350 R C -0.617 175.711 176.300 0.047 0.000 1.038 350 R CA -0.737 55.402 56.100 0.065 0.000 0.903 350 R CB 1.413 31.752 30.300 0.064 0.000 1.177 350 R HN 0.876 nan 8.270 nan 0.000 0.455 351 K N 0.000 120.422 120.400 0.037 0.000 2.780 351 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 351 K CA 0.000 56.304 56.287 0.028 0.000 0.838 351 K CB 0.000 32.513 32.500 0.021 0.000 1.064 351 K HN 0.000 nan 8.250 nan 0.000 0.543