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 1mrk_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAT SSSYGVFISN LRKALPNERK LYDIPLLRSS LPGSQRYALI DATA SEQUENCE HLTNYADETI SVAIDVTNVY IMGYRAGDTS YFFNEASATE AAKYVFKDAM DATA SEQUENCE RKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLF YYNANSAASA DATA SEQUENCE LMVLIQSTSE AARYKFIEQQ IGKRVDKTFL PSLAIISLEN SWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLINAQN QRVTITNVDA GVVTSNIALL LNRNNMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.395 176.300 0.158 0.000 2.045 1 D CA 0.000 54.090 54.000 0.149 0.000 0.868 1 D CB 0.000 40.986 40.800 0.310 0.000 0.688 2 V N -0.488 119.519 119.914 0.154 0.000 2.769 2 V HA 0.420 nan 4.120 nan 0.000 0.312 2 V C -1.411 174.837 176.094 0.257 0.000 1.061 2 V CA -1.227 61.200 62.300 0.212 0.000 0.931 2 V CB 3.006 34.968 31.823 0.231 0.000 1.010 2 V HN 0.346 8.589 8.190 0.087 0.000 0.433 3 S N 2.636 118.492 115.700 0.258 0.000 2.526 3 S HA 0.768 nan 4.470 nan 0.000 0.293 3 S C -1.485 173.187 174.600 0.120 0.000 1.092 3 S CA -0.664 57.657 58.200 0.200 0.000 0.980 3 S CB 2.276 65.584 63.200 0.180 0.000 1.048 3 S HN 0.073 8.536 8.310 0.256 0.000 0.483 4 F N 5.856 125.632 119.950 -0.290 0.000 2.539 4 F HA 0.286 nan 4.527 nan 0.000 0.318 4 F C -2.663 172.997 175.800 -0.234 0.000 1.135 4 F CA -1.417 56.318 58.000 -0.442 0.000 0.915 4 F CB 4.106 42.428 39.000 -1.130 0.000 1.176 4 F HN 1.059 9.357 8.300 -0.004 0.000 0.440 5 R N 6.472 126.593 120.500 -0.632 0.000 2.295 5 R HA 0.506 nan 4.340 nan 0.000 0.324 5 R C -0.582 175.196 176.300 -0.870 0.000 0.968 5 R CA -0.740 55.026 56.100 -0.557 0.000 0.837 5 R CB 1.191 31.333 30.300 -0.262 0.000 1.133 5 R HN 0.261 8.239 8.270 -0.487 0.000 0.450 6 L N 3.795 124.616 121.223 -0.670 0.000 2.179 6 L HA -0.032 nan 4.340 nan 0.000 0.208 6 L C 0.317 177.146 176.870 -0.068 0.000 1.096 6 L CA 1.618 56.156 54.840 -0.503 0.000 0.779 6 L CB 0.735 42.456 42.059 -0.562 0.000 0.922 6 L HN 0.580 8.498 8.230 -0.520 0.000 0.443 7 S N -0.972 114.728 115.700 0.001 0.000 2.498 7 S HA -0.185 nan 4.470 nan 0.000 0.281 7 S C 0.948 175.548 174.600 -0.001 0.000 1.265 7 S CA 1.847 60.101 58.200 0.090 0.000 1.071 7 S CB -0.110 63.112 63.200 0.037 0.000 0.894 7 S HN -0.435 7.810 8.310 -0.107 0.000 0.491 8 G N 6.500 115.306 108.800 0.011 0.000 2.159 8 G HA2 -0.391 nan 3.960 nan 0.000 0.256 8 G HA3 -0.391 nan 3.960 nan 0.000 0.256 8 G C -1.054 173.862 174.900 0.027 0.000 0.977 8 G CA -0.193 44.909 45.100 0.003 0.000 0.652 8 G HN 0.402 8.699 8.290 0.013 0.000 0.531 9 A N -0.368 122.473 122.820 0.036 0.000 2.425 9 A HA 0.133 nan 4.320 nan 0.000 0.242 9 A C -0.513 177.156 177.584 0.141 0.000 1.077 9 A CA 0.374 52.467 52.037 0.094 0.000 0.781 9 A CB 0.854 19.896 19.000 0.070 0.000 1.020 9 A HN -0.496 7.641 8.150 0.047 0.042 0.494 10 T N -3.148 111.522 114.554 0.194 0.000 2.804 10 T HA 0.441 nan 4.350 nan 0.000 0.290 10 T C 1.004 175.821 174.700 0.196 0.000 1.099 10 T CA -0.973 61.218 62.100 0.152 0.000 1.011 10 T CB 2.829 71.765 68.868 0.112 0.000 1.291 10 T HN 0.269 8.669 8.240 0.267 0.000 0.523 11 S N 1.255 117.038 115.700 0.138 0.000 2.370 11 S HA -0.389 nan 4.470 nan 0.000 0.226 11 S C 1.808 176.511 174.600 0.172 0.000 1.033 11 S CA 3.947 62.235 58.200 0.147 0.000 1.011 11 S CB -0.320 62.929 63.200 0.081 0.000 0.852 11 S HN 0.394 8.763 8.310 0.099 0.000 0.457 12 S N 1.739 117.519 115.700 0.133 0.000 2.353 12 S HA -0.212 nan 4.470 nan 0.000 0.222 12 S C 2.216 176.902 174.600 0.145 0.000 1.035 12 S CA 3.455 61.722 58.200 0.113 0.000 1.025 12 S CB -0.372 62.882 63.200 0.088 0.000 0.902 12 S HN 0.022 8.399 8.310 0.113 0.000 0.440 13 S N 2.136 117.960 115.700 0.207 0.000 2.428 13 S HA -0.202 nan 4.470 nan 0.000 0.230 13 S C 1.843 176.636 174.600 0.323 0.000 1.014 13 S CA 2.923 61.287 58.200 0.274 0.000 0.957 13 S CB -0.147 63.248 63.200 0.325 0.000 0.784 13 S HN -0.534 7.900 8.310 0.207 0.000 0.499 14 Y N 4.414 124.807 120.300 0.156 0.000 2.200 14 Y HA -0.314 nan 4.550 nan 0.000 0.290 14 Y C 1.427 177.289 175.900 -0.064 0.000 1.137 14 Y CA 3.358 61.396 58.100 -0.103 0.000 1.163 14 Y CB -0.110 38.339 38.460 -0.019 0.000 0.988 14 Y HN -0.202 8.334 8.280 0.427 0.000 0.518 15 G N -1.085 107.692 108.800 -0.038 0.000 2.402 15 G HA2 -0.458 nan 3.960 nan 0.000 0.216 15 G HA3 -0.458 nan 3.960 nan 0.000 0.216 15 G C 0.927 175.739 174.900 -0.147 0.000 1.162 15 G CA 2.101 47.119 45.100 -0.137 0.000 0.777 15 G HN -0.235 8.056 8.290 0.132 0.078 0.539 16 V N 3.809 123.702 119.914 -0.034 0.000 2.287 16 V HA -0.433 nan 4.120 nan 0.000 0.248 16 V C 1.436 177.522 176.094 -0.013 0.000 1.053 16 V CA 3.826 66.127 62.300 0.002 0.000 1.027 16 V CB -0.800 31.070 31.823 0.078 0.000 0.646 16 V HN -0.116 8.088 8.190 0.024 0.000 0.447 17 F N 0.920 120.746 119.950 -0.207 0.000 2.065 17 F HA -0.431 nan 4.527 nan 0.000 0.298 17 F C 1.435 177.043 175.800 -0.321 0.000 1.112 17 F CA 2.653 60.486 58.000 -0.279 0.000 1.212 17 F CB -0.079 38.560 39.000 -0.602 0.000 0.975 17 F HN -0.122 8.159 8.300 0.070 0.061 0.476 18 I N -2.035 118.037 120.570 -0.829 0.000 2.394 18 I HA -0.522 nan 4.170 nan 0.000 0.251 18 I C 2.307 178.153 176.117 -0.452 0.000 1.136 18 I CA 2.101 62.893 61.300 -0.847 0.000 1.425 18 I CB -1.632 35.898 38.000 -0.784 0.000 1.079 18 I HN 0.250 8.026 8.210 -0.724 0.000 0.425 19 S N 1.572 117.099 115.700 -0.288 0.000 2.359 19 S HA -0.454 nan 4.470 nan 0.000 0.224 19 S C 2.262 176.781 174.600 -0.135 0.000 1.035 19 S CA 4.158 62.259 58.200 -0.165 0.000 1.018 19 S CB -0.439 62.703 63.200 -0.096 0.000 0.876 19 S HN 0.486 8.628 8.310 -0.280 0.000 0.448 20 N N 2.108 120.740 118.700 -0.114 0.000 2.166 20 N HA -0.308 nan 4.740 nan 0.000 0.186 20 N C 2.135 177.594 175.510 -0.086 0.000 1.019 20 N CA 2.875 55.893 53.050 -0.054 0.000 0.856 20 N CB 0.053 38.556 38.487 0.027 0.000 0.993 20 N HN -0.266 8.042 8.380 -0.120 0.000 0.426 21 L N -0.012 121.092 121.223 -0.198 0.000 2.017 21 L HA -0.313 nan 4.340 nan 0.000 0.208 21 L C 1.939 178.720 176.870 -0.149 0.000 1.073 21 L CA 2.985 57.702 54.840 -0.205 0.000 0.745 21 L CB -0.411 41.395 42.059 -0.421 0.000 0.894 21 L HN 0.055 8.099 8.230 -0.309 0.000 0.432 22 R N -1.400 118.998 120.500 -0.169 0.000 2.091 22 R HA -0.402 nan 4.340 nan 0.000 0.238 22 R C 2.616 178.873 176.300 -0.072 0.000 1.136 22 R CA 3.785 59.816 56.100 -0.114 0.000 0.959 22 R CB -0.303 29.929 30.300 -0.113 0.000 0.856 22 R HN -0.086 8.049 8.270 -0.225 0.000 0.437 23 K N -0.215 120.146 120.400 -0.065 0.000 2.209 23 K HA -0.266 nan 4.320 nan 0.000 0.204 23 K C 1.680 178.263 176.600 -0.028 0.000 1.048 23 K CA 2.516 58.780 56.287 -0.038 0.000 0.940 23 K CB -0.450 32.033 32.500 -0.029 0.000 0.729 23 K HN -0.105 8.097 8.250 -0.081 0.000 0.451 24 A N -2.103 120.699 122.820 -0.030 0.000 2.119 24 A HA -0.091 nan 4.320 nan 0.000 0.217 24 A C -0.131 177.438 177.584 -0.025 0.000 1.153 24 A CA 1.189 53.215 52.037 -0.018 0.000 0.692 24 A CB 0.412 19.407 19.000 -0.008 0.000 0.799 24 A HN -0.555 7.426 8.150 -0.044 0.143 0.458 25 L N 0.362 121.565 121.223 -0.034 0.000 2.290 25 L HA 0.276 nan 4.340 nan 0.000 0.284 25 L C -2.048 174.802 176.870 -0.033 0.000 1.078 25 L CA -2.544 52.275 54.840 -0.035 0.000 0.815 25 L CB 0.028 42.068 42.059 -0.032 0.000 1.162 25 L HN -0.552 7.481 8.230 -0.039 0.173 0.435 26 P HA 0.150 nan 4.420 nan 0.000 0.278 26 P C -1.934 175.345 177.300 -0.036 0.000 1.238 26 P CA -0.569 62.508 63.100 -0.038 0.000 0.794 26 P CB 0.553 32.224 31.700 -0.048 0.000 0.955 27 N N 0.730 119.411 118.700 -0.031 0.000 2.308 27 N HA 0.167 nan 4.740 nan 0.000 0.283 27 N C -1.162 174.330 175.510 -0.031 0.000 1.105 27 N CA -0.536 52.497 53.050 -0.029 0.000 0.840 27 N CB 2.486 40.960 38.487 -0.021 0.000 1.633 27 N HN -0.044 8.318 8.380 -0.030 0.000 0.476 28 E N 0.987 121.166 120.200 -0.034 0.000 2.099 28 E HA 0.016 nan 4.350 nan 0.000 0.191 28 E C 0.310 176.890 176.600 -0.034 0.000 0.962 28 E CA 1.483 57.862 56.400 -0.034 0.000 0.826 28 E CB 1.100 30.779 29.700 -0.036 0.000 0.788 28 E HN 0.337 8.674 8.360 -0.038 0.000 0.461 29 R N -0.984 119.494 120.500 -0.037 0.000 2.643 29 R HA 0.233 nan 4.340 nan 0.000 0.272 29 R C -1.427 174.851 176.300 -0.035 0.000 0.995 29 R CA -0.999 55.076 56.100 -0.041 0.000 1.032 29 R CB 1.795 32.066 30.300 -0.049 0.000 1.126 29 R HN -0.137 8.110 8.270 -0.038 0.000 0.505 30 K N 0.255 120.631 120.400 -0.040 0.000 2.270 30 K HA 0.504 nan 4.320 nan 0.000 0.255 30 K C -1.054 175.509 176.600 -0.061 0.000 0.936 30 K CA -0.769 55.500 56.287 -0.031 0.000 0.809 30 K CB 1.685 34.173 32.500 -0.021 0.000 1.131 30 K HN 0.170 8.392 8.250 -0.048 0.000 0.427 31 L N 3.236 124.434 121.223 -0.042 0.000 2.296 31 L HA 0.323 nan 4.340 nan 0.000 0.286 31 L C -0.168 176.707 176.870 0.008 0.000 1.023 31 L CA -2.204 52.565 54.840 -0.118 0.000 0.812 31 L CB 0.353 42.403 42.059 -0.015 0.000 1.223 31 L HN 0.519 8.751 8.230 0.003 0.000 0.421 32 Y N 3.412 123.719 120.300 0.011 0.000 3.491 32 Y HA -0.480 nan 4.550 nan 0.000 0.215 32 Y C -0.555 175.355 175.900 0.017 0.000 1.219 32 Y CA 0.633 58.744 58.100 0.018 0.000 1.485 32 Y CB -2.519 35.959 38.460 0.031 0.000 1.450 32 Y HN 0.712 8.673 8.280 -0.531 0.000 0.603 33 D N -7.998 112.449 120.400 0.077 0.000 3.006 33 D HA -0.413 nan 4.640 nan 0.000 0.205 33 D C -0.897 175.438 176.300 0.058 0.000 1.075 33 D CA 1.744 55.778 54.000 0.056 0.000 1.000 33 D CB -0.611 40.228 40.800 0.066 0.000 1.097 33 D HN 0.109 8.484 8.370 0.011 0.001 0.426 34 I N -1.113 119.502 120.570 0.075 0.000 2.354 34 I HA 0.290 nan 4.170 nan 0.000 0.292 34 I C -2.316 173.823 176.117 0.035 0.000 0.989 34 I CA -2.969 58.369 61.300 0.062 0.000 1.188 34 I CB 1.103 39.156 38.000 0.088 0.000 1.342 34 I HN -0.293 7.776 8.210 0.102 0.203 0.457 35 P HA -0.070 nan 4.420 nan 0.000 0.260 35 P C -1.987 175.320 177.300 0.012 0.000 1.185 35 P CA 0.549 63.655 63.100 0.010 0.000 0.763 35 P CB -0.345 31.360 31.700 0.008 0.000 0.776 36 L N 5.844 127.063 121.223 -0.007 0.000 2.260 36 L HA 0.446 nan 4.340 nan 0.000 0.289 36 L C -1.554 175.301 176.870 -0.024 0.000 1.057 36 L CA -1.112 53.716 54.840 -0.021 0.000 0.811 36 L CB 0.989 43.026 42.059 -0.037 0.000 1.184 36 L HN 0.278 8.500 8.230 -0.013 0.000 0.429 37 L N 6.202 127.414 121.223 -0.017 0.000 2.467 37 L HA -0.025 nan 4.340 nan 0.000 0.270 37 L C -0.029 176.813 176.870 -0.047 0.000 1.205 37 L CA 0.463 55.291 54.840 -0.019 0.000 0.828 37 L CB -0.015 42.053 42.059 0.015 0.000 1.101 37 L HN 0.267 8.488 8.230 -0.016 0.000 0.479 38 R N 0.901 121.369 120.500 -0.053 0.000 2.694 38 R HA -0.015 nan 4.340 nan 0.000 0.268 38 R C -0.093 176.163 176.300 -0.075 0.000 1.061 38 R CA -0.299 55.763 56.100 -0.064 0.000 1.133 38 R CB 0.411 30.669 30.300 -0.071 0.000 1.020 38 R HN -0.261 7.980 8.270 -0.049 0.000 0.475 39 S N 0.197 115.853 115.700 -0.073 0.000 2.371 39 S HA -0.124 nan 4.470 nan 0.000 0.221 39 S C -0.478 174.075 174.600 -0.079 0.000 1.036 39 S CA 2.163 60.318 58.200 -0.075 0.000 0.965 39 S CB 0.676 63.837 63.200 -0.064 0.000 0.845 39 S HN 0.340 8.610 8.310 -0.067 0.000 0.475 40 S N -1.689 113.964 115.700 -0.078 0.000 2.575 40 S HA 0.145 nan 4.470 nan 0.000 0.278 40 S C -1.766 172.775 174.600 -0.099 0.000 1.139 40 S CA -0.986 57.164 58.200 -0.084 0.000 0.954 40 S CB 1.003 64.164 63.200 -0.064 0.000 1.054 40 S HN -0.366 7.900 8.310 -0.073 0.000 0.483 41 L N 4.888 126.032 121.223 -0.131 0.000 2.401 41 L HA 0.554 nan 4.340 nan 0.000 0.266 41 L C -1.870 174.896 176.870 -0.174 0.000 0.991 41 L CA -3.881 50.869 54.840 -0.151 0.000 0.818 41 L CB 2.528 44.473 42.059 -0.190 0.000 1.321 41 L HN 0.208 8.351 8.230 -0.145 0.000 0.413 42 P HA 0.002 nan 4.420 nan 0.000 0.269 42 P C 0.753 177.883 177.300 -0.283 0.000 1.217 42 P CA -0.216 62.793 63.100 -0.153 0.000 0.783 42 P CB 0.400 32.045 31.700 -0.092 0.000 0.898 43 G N -0.235 108.334 108.800 -0.385 0.000 2.469 43 G HA2 -0.376 nan 3.960 nan 0.000 0.220 43 G HA3 -0.376 nan 3.960 nan 0.000 0.220 43 G C 1.397 175.852 174.900 -0.742 0.000 1.136 43 G CA 2.385 46.920 45.100 -0.942 0.000 0.759 43 G HN 0.670 8.820 8.290 -0.232 0.000 0.562 44 S N -0.852 114.660 115.700 -0.313 0.000 2.607 44 S HA -0.082 nan 4.470 nan 0.000 0.224 44 S C 0.594 175.133 174.600 -0.102 0.000 0.969 44 S CA 1.870 60.017 58.200 -0.088 0.000 0.927 44 S CB -0.418 62.799 63.200 0.029 0.000 0.772 44 S HN -0.010 8.153 8.310 -0.212 0.019 0.533 45 Q N -1.105 118.584 119.800 -0.185 0.000 2.214 45 Q HA 0.118 nan 4.340 nan 0.000 0.229 45 Q C 0.631 176.479 176.000 -0.254 0.000 0.835 45 Q CA 0.341 56.047 55.803 -0.163 0.000 0.953 45 Q CB 1.203 29.862 28.738 -0.132 0.000 1.131 45 Q HN -0.043 7.891 8.270 -0.255 0.183 0.501 46 R N -0.392 119.833 120.500 -0.459 0.000 2.210 46 R HA -0.062 nan 4.340 nan 0.000 0.203 46 R C -0.895 174.921 176.300 -0.806 0.000 1.010 46 R CA 1.781 57.450 56.100 -0.719 0.000 1.008 46 R CB 1.579 31.238 30.300 -1.068 0.000 0.923 46 R HN -0.654 7.221 8.270 -0.475 0.110 0.469 47 Y N -3.419 116.826 120.300 -0.092 0.000 2.429 47 Y HA 0.512 nan 4.550 nan 0.000 0.342 47 Y C -1.054 174.823 175.900 -0.039 0.000 1.004 47 Y CA -2.073 55.994 58.100 -0.055 0.000 1.075 47 Y CB 2.493 40.917 38.460 -0.059 0.000 1.214 47 Y HN -0.708 7.391 8.280 -0.301 0.000 0.455 48 A N 1.924 124.816 122.820 0.121 0.000 2.401 48 A HA 0.484 nan 4.320 nan 0.000 0.310 48 A C -2.534 175.087 177.584 0.062 0.000 1.075 48 A CA -1.653 50.425 52.037 0.069 0.000 0.746 48 A CB 3.151 22.174 19.000 0.040 0.000 1.277 48 A HN 0.875 9.120 8.150 0.158 0.000 0.425 49 L N 1.517 122.754 121.223 0.024 0.000 2.295 49 L HA 0.858 nan 4.340 nan 0.000 0.285 49 L C -1.130 175.643 176.870 -0.162 0.000 1.035 49 L CA -1.739 53.069 54.840 -0.055 0.000 0.806 49 L CB 1.126 43.151 42.059 -0.056 0.000 1.214 49 L HN 0.551 8.803 8.230 0.036 0.000 0.426 50 I N 0.630 121.113 120.570 -0.145 0.000 2.465 50 I HA 0.691 nan 4.170 nan 0.000 0.291 50 I C -2.035 173.966 176.117 -0.192 0.000 1.014 50 I CA -1.923 59.322 61.300 -0.091 0.000 1.093 50 I CB 3.324 41.424 38.000 0.166 0.000 1.267 50 I HN 0.797 8.982 8.210 -0.042 0.000 0.431 51 H N 7.044 126.200 119.070 0.143 0.000 2.476 51 H HA 0.709 nan 4.556 nan 0.000 0.328 51 H C -1.527 173.820 175.328 0.031 0.000 1.073 51 H CA -1.506 54.598 56.048 0.093 0.000 1.229 51 H CB 1.888 31.696 29.762 0.078 0.000 1.432 51 H HN 0.965 9.158 8.280 0.042 0.113 0.477 52 L N 4.279 125.563 121.223 0.101 0.000 2.356 52 L HA 0.557 nan 4.340 nan 0.000 0.277 52 L C -1.588 175.245 176.870 -0.061 0.000 0.996 52 L CA -1.025 53.811 54.840 -0.007 0.000 0.822 52 L CB 2.452 44.513 42.059 0.002 0.000 1.256 52 L HN 0.900 9.204 8.230 0.124 0.000 0.413 53 T N 5.458 119.923 114.554 -0.148 0.000 2.792 53 T HA 0.608 nan 4.350 nan 0.000 0.280 53 T C -1.087 173.458 174.700 -0.259 0.000 0.990 53 T CA -0.900 61.089 62.100 -0.185 0.000 0.960 53 T CB 1.091 69.863 68.868 -0.159 0.000 0.939 53 T HN 0.610 8.730 8.240 -0.201 0.000 0.439 54 N N 6.414 124.955 118.700 -0.265 0.000 2.366 54 N HA 0.326 nan 4.740 nan 0.000 0.277 54 N C 1.337 176.719 175.510 -0.214 0.000 1.275 54 N CA -1.628 51.229 53.050 -0.322 0.000 0.964 54 N CB 0.616 38.926 38.487 -0.295 0.000 1.167 54 N HN 0.406 8.628 8.380 -0.264 0.000 0.568 55 Y N -0.709 119.514 120.300 -0.128 0.000 2.274 55 Y HA -0.285 nan 4.550 nan 0.000 0.290 55 Y C 1.204 177.046 175.900 -0.098 0.000 1.145 55 Y CA 2.812 60.847 58.100 -0.107 0.000 1.203 55 Y CB -0.615 37.798 38.460 -0.078 0.000 0.984 55 Y HN 0.354 8.717 8.280 -0.449 -0.353 0.533 56 A N -3.871 118.976 122.820 0.045 0.000 2.302 56 A HA -0.061 nan 4.320 nan 0.000 0.219 56 A C -0.422 177.116 177.584 -0.077 0.000 1.243 56 A CA -0.346 51.685 52.037 -0.009 0.000 0.856 56 A CB -0.061 18.936 19.000 -0.004 0.000 0.893 56 A HN -0.259 7.973 8.150 0.007 -0.078 0.491 57 D N -2.905 117.434 120.400 -0.102 0.000 2.837 57 D HA -0.365 nan 4.640 nan 0.000 0.230 57 D C -0.775 175.391 176.300 -0.223 0.000 1.152 57 D CA 1.917 55.837 54.000 -0.133 0.000 0.736 57 D CB -0.698 40.052 40.800 -0.083 0.000 1.084 57 D HN -0.140 7.982 8.370 -0.079 0.201 0.429 58 E N -2.228 117.754 120.200 -0.364 0.000 2.227 58 E HA 0.213 nan 4.350 nan 0.000 0.282 58 E C -1.114 175.161 176.600 -0.542 0.000 1.015 58 E CA -0.220 55.737 56.400 -0.738 0.000 0.823 58 E CB 2.030 30.998 29.700 -1.219 0.000 1.081 58 E HN 0.115 8.690 8.360 -0.316 -0.404 0.396 59 T N 4.750 119.088 114.554 -0.359 0.000 2.829 59 T HA 0.812 nan 4.350 nan 0.000 0.280 59 T C -1.257 173.534 174.700 0.152 0.000 0.999 59 T CA -0.750 61.312 62.100 -0.064 0.000 0.983 59 T CB 1.224 70.094 68.868 0.003 0.000 0.968 59 T HN 0.378 8.379 8.240 -0.398 0.000 0.446 60 I N -0.702 119.945 120.570 0.129 0.000 2.740 60 I HA 0.892 nan 4.170 nan 0.000 0.303 60 I C -1.855 174.362 176.117 0.167 0.000 1.044 60 I CA -2.530 58.873 61.300 0.172 0.000 1.064 60 I CB 3.245 41.310 38.000 0.108 0.000 1.249 60 I HN 0.748 8.991 8.210 0.054 0.000 0.433 61 S N 2.740 118.546 115.700 0.177 0.000 2.449 61 S HA 0.692 nan 4.470 nan 0.000 0.310 61 S C -1.491 173.263 174.600 0.257 0.000 1.096 61 S CA -1.419 56.916 58.200 0.225 0.000 1.095 61 S CB 0.958 64.368 63.200 0.351 0.000 1.007 61 S HN -0.048 8.334 8.310 0.119 0.000 0.474 62 V N 3.902 123.960 119.914 0.241 0.000 2.417 62 V HA 0.635 nan 4.120 nan 0.000 0.291 62 V C -1.696 174.561 176.094 0.271 0.000 1.024 62 V CA -1.673 60.797 62.300 0.285 0.000 0.861 62 V CB 2.064 33.998 31.823 0.185 0.000 0.985 62 V HN 1.013 9.282 8.190 0.131 0.000 0.436 63 A N 6.961 129.956 122.820 0.292 0.000 2.274 63 A HA 0.990 nan 4.320 nan 0.000 0.309 63 A C -1.937 175.757 177.584 0.183 0.000 1.226 63 A CA -1.866 50.242 52.037 0.118 0.000 0.853 63 A CB 1.084 19.998 19.000 -0.144 0.000 1.146 63 A HN 0.889 9.258 8.150 0.364 0.000 0.518 64 I N -1.734 118.952 120.570 0.193 0.000 2.474 64 I HA 0.807 nan 4.170 nan 0.000 0.294 64 I C -1.853 174.425 176.117 0.268 0.000 1.005 64 I CA -2.661 58.769 61.300 0.217 0.000 1.113 64 I CB 2.847 40.933 38.000 0.143 0.000 1.289 64 I HN 0.587 8.894 8.210 0.161 0.000 0.436 65 D N 5.485 126.051 120.400 0.277 0.000 2.343 65 D HA 0.075 nan 4.640 nan 0.000 0.255 65 D C 0.963 177.263 176.300 0.001 0.000 1.187 65 D CA 0.185 54.270 54.000 0.142 0.000 0.875 65 D CB 1.313 42.206 40.800 0.155 0.000 1.136 65 D HN 0.218 8.758 8.370 0.284 0.000 0.469 66 V N -0.267 119.594 119.914 -0.088 0.000 3.305 66 V HA 0.083 nan 4.120 nan 0.000 0.269 66 V C 0.585 176.633 176.094 -0.077 0.000 1.157 66 V CA 1.523 63.779 62.300 -0.073 0.000 1.157 66 V CB -1.442 30.328 31.823 -0.089 0.000 0.772 66 V HN 0.676 8.757 8.190 -0.182 0.000 0.498 67 T N -4.194 110.296 114.554 -0.107 0.000 3.054 67 T HA 0.058 nan 4.350 nan 0.000 0.259 67 T C 0.232 174.890 174.700 -0.070 0.000 1.092 67 T CA 2.624 64.667 62.100 -0.096 0.000 1.121 67 T CB 0.591 69.383 68.868 -0.126 0.000 0.912 67 T HN 0.458 8.945 8.240 -0.137 -0.330 0.489 68 N N -2.593 116.044 118.700 -0.104 0.000 2.082 68 N HA 0.188 nan 4.740 nan 0.000 0.228 68 N C 0.126 175.622 175.510 -0.023 0.000 1.341 68 N CA -1.063 51.925 53.050 -0.104 0.000 0.873 68 N CB 1.178 39.301 38.487 -0.606 0.000 1.137 68 N HN -0.753 7.555 8.380 -0.120 0.000 0.505 69 V N -3.642 116.273 119.914 0.001 0.000 4.112 69 V HA -0.494 nan 4.120 nan 0.000 0.233 69 V C -0.460 175.754 176.094 0.201 0.000 0.458 69 V CA 1.394 63.718 62.300 0.040 0.000 0.909 69 V CB -2.953 28.825 31.823 -0.075 0.000 0.963 69 V HN -0.206 7.974 8.190 -0.016 0.000 1.260 70 Y N -1.578 118.762 120.300 0.068 0.000 2.346 70 Y HA -0.044 nan 4.550 nan 0.000 0.330 70 Y C 0.467 176.456 175.900 0.149 0.000 1.178 70 Y CA -1.719 56.432 58.100 0.085 0.000 1.331 70 Y CB 0.900 39.419 38.460 0.098 0.000 1.253 70 Y HN -0.075 8.588 8.280 0.088 -0.331 0.529 71 I N 2.958 123.731 120.570 0.339 0.000 2.396 71 I HA 0.022 nan 4.170 nan 0.000 0.289 71 I C -0.223 176.184 176.117 0.484 0.000 1.056 71 I CA 0.613 62.129 61.300 0.359 0.000 1.365 71 I CB -0.042 38.175 38.000 0.362 0.000 1.407 71 I HN 0.313 8.683 8.210 0.266 0.000 0.509 72 M N 5.369 125.205 119.600 0.392 0.000 2.248 72 M HA 0.144 nan 4.480 nan 0.000 0.265 72 M C -0.198 176.280 176.300 0.297 0.000 1.079 72 M CA 0.610 56.157 55.300 0.412 0.000 1.150 72 M CB 1.123 33.904 32.600 0.302 0.000 1.366 72 M HN 0.859 9.339 8.290 0.316 0.000 0.433 73 G N -6.425 102.428 108.800 0.088 0.000 2.320 73 G HA2 0.355 nan 3.960 nan 0.000 0.296 73 G HA3 0.355 nan 3.960 nan 0.000 0.296 73 G C -3.271 171.647 174.900 0.031 0.000 1.306 73 G CA 0.641 45.601 45.100 -0.234 0.000 0.836 73 G HN -0.855 7.540 8.290 0.174 0.000 0.517 74 Y N -4.375 115.784 120.300 -0.235 0.000 2.625 74 Y HA 0.995 nan 4.550 nan 0.000 0.338 74 Y C -3.207 172.366 175.900 -0.545 0.000 1.123 74 Y CA -2.692 55.291 58.100 -0.196 0.000 1.046 74 Y CB 3.801 42.187 38.460 -0.123 0.000 1.299 74 Y HN 0.557 8.485 8.280 -0.587 0.000 0.464 75 R N -0.047 120.063 120.500 -0.649 0.000 2.534 75 R HA 0.698 nan 4.340 nan 0.000 0.301 75 R C -2.191 174.015 176.300 -0.157 0.000 0.961 75 R CA -2.067 53.593 56.100 -0.732 0.000 0.871 75 R CB 3.941 33.520 30.300 -1.202 0.000 1.170 75 R HN 0.841 8.803 8.270 -0.334 0.107 0.446 76 A N 6.754 129.502 122.820 -0.120 0.000 2.409 76 A HA 0.514 nan 4.320 nan 0.000 0.300 76 A C -0.767 176.681 177.584 -0.226 0.000 1.273 76 A CA -1.476 50.497 52.037 -0.106 0.000 0.774 76 A CB 1.157 20.085 19.000 -0.119 0.000 1.144 76 A HN 0.580 8.593 8.150 -0.228 0.000 0.472 77 G N 4.885 113.601 108.800 -0.141 0.000 2.601 77 G HA2 -0.480 nan 3.960 nan 0.000 0.306 77 G HA3 -0.480 nan 3.960 nan 0.000 0.306 77 G C -0.074 174.754 174.900 -0.121 0.000 1.172 77 G CA 2.051 47.085 45.100 -0.110 0.000 0.966 77 G HN 0.622 8.889 8.290 -0.038 0.000 0.542 78 D N 3.510 123.829 120.400 -0.136 0.000 2.369 78 D HA 0.127 nan 4.640 nan 0.000 0.211 78 D C -0.533 175.652 176.300 -0.191 0.000 1.077 78 D CA -0.274 53.650 54.000 -0.127 0.000 0.842 78 D CB 0.757 41.504 40.800 -0.089 0.000 0.947 78 D HN 0.042 8.327 8.370 -0.140 0.000 0.509 79 T N 2.328 116.719 114.554 -0.270 0.000 2.823 79 T HA 0.685 nan 4.350 nan 0.000 0.279 79 T C -1.715 172.614 174.700 -0.619 0.000 0.998 79 T CA -0.362 61.474 62.100 -0.440 0.000 0.994 79 T CB 2.429 70.984 68.868 -0.522 0.000 0.960 79 T HN -0.402 7.638 8.240 -0.245 0.052 0.448 80 S N 3.742 119.038 115.700 -0.674 0.000 2.593 80 S HA 0.883 nan 4.470 nan 0.000 0.297 80 S C -1.500 172.465 174.600 -1.059 0.000 1.112 80 S CA -2.188 55.558 58.200 -0.756 0.000 1.043 80 S CB 2.394 65.421 63.200 -0.290 0.000 1.054 80 S HN 1.037 8.930 8.310 -0.516 0.107 0.516 81 Y N -0.547 119.210 120.300 -0.904 0.000 2.373 81 Y HA 0.612 nan 4.550 nan 0.000 0.336 81 Y C -1.375 174.002 175.900 -0.872 0.000 0.979 81 Y CA -1.196 56.413 58.100 -0.819 0.000 1.080 81 Y CB 3.361 41.139 38.460 -1.137 0.000 1.190 81 Y HN 0.639 8.329 8.280 -0.982 0.000 0.446 82 F N 0.078 119.936 119.950 -0.154 0.000 2.546 82 F HA 0.539 nan 4.527 nan 0.000 0.320 82 F C -0.737 175.025 175.800 -0.062 0.000 1.076 82 F CA -1.794 56.156 58.000 -0.083 0.000 0.928 82 F CB 3.775 42.764 39.000 -0.018 0.000 1.189 82 F HN 0.724 9.029 8.300 0.009 0.000 0.465 83 F N 0.843 120.940 119.950 0.245 0.000 2.553 83 F HA -0.145 nan 4.527 nan 0.000 0.356 83 F C 0.670 176.566 175.800 0.160 0.000 1.142 83 F CA 1.100 59.218 58.000 0.196 0.000 1.322 83 F CB 0.083 39.207 39.000 0.207 0.000 1.126 83 F HN 0.096 8.517 8.300 0.201 0.000 0.599 84 N N 3.645 122.555 118.700 0.350 0.000 2.895 84 N HA -0.102 nan 4.740 nan 0.000 0.277 84 N C -1.984 173.635 175.510 0.182 0.000 1.185 84 N CA 0.560 53.730 53.050 0.199 0.000 1.106 84 N CB -0.201 38.362 38.487 0.126 0.000 1.422 84 N HN 0.217 8.741 8.380 0.409 0.102 0.521 85 E N -0.180 120.134 120.200 0.191 0.000 2.390 85 E HA 0.154 nan 4.350 nan 0.000 0.280 85 E C -0.786 175.896 176.600 0.137 0.000 0.992 85 E CA -1.220 55.267 56.400 0.145 0.000 0.790 85 E CB 2.467 32.248 29.700 0.135 0.000 1.248 85 E HN -0.560 7.887 8.360 0.227 0.049 0.447 86 A N 2.624 125.508 122.820 0.106 0.000 1.908 86 A HA -0.245 nan 4.320 nan 0.000 0.218 86 A C 1.696 179.344 177.584 0.106 0.000 1.181 86 A CA 3.638 55.728 52.037 0.088 0.000 0.627 86 A CB -0.451 18.593 19.000 0.073 0.000 0.818 86 A HN 0.586 8.795 8.150 0.097 0.000 0.445 87 S N -1.190 114.595 115.700 0.142 0.000 2.399 87 S HA -0.350 nan 4.470 nan 0.000 0.231 87 S C 1.758 176.476 174.600 0.197 0.000 1.022 87 S CA 2.930 61.236 58.200 0.177 0.000 0.983 87 S CB -0.930 62.395 63.200 0.209 0.000 0.803 87 S HN 0.095 8.492 8.310 0.146 0.000 0.480 88 A N 0.814 123.763 122.820 0.216 0.000 1.929 88 A HA -0.118 nan 4.320 nan 0.000 0.216 88 A C 1.633 179.252 177.584 0.058 0.000 1.176 88 A CA 2.886 55.074 52.037 0.252 0.000 0.628 88 A CB -0.841 18.393 19.000 0.391 0.000 0.816 88 A HN -0.351 7.819 8.150 0.218 0.111 0.444 89 T N -2.002 112.563 114.554 0.018 0.000 2.951 89 T HA -0.261 nan 4.350 nan 0.000 0.268 89 T C 2.067 176.702 174.700 -0.108 0.000 1.073 89 T CA 3.412 65.448 62.100 -0.107 0.000 1.134 89 T CB -0.334 68.503 68.868 -0.052 0.000 0.884 89 T HN -0.182 8.024 8.240 0.080 0.081 0.479 90 E N 2.320 122.522 120.200 0.003 0.000 2.051 90 E HA -0.300 nan 4.350 nan 0.000 0.192 90 E C 2.098 178.756 176.600 0.097 0.000 0.991 90 E CA 2.376 58.825 56.400 0.082 0.000 0.799 90 E CB -0.333 29.463 29.700 0.159 0.000 0.748 90 E HN -0.123 8.264 8.360 0.045 0.000 0.449 91 A N -0.736 122.070 122.820 -0.024 0.000 1.940 91 A HA -0.234 nan 4.320 nan 0.000 0.219 91 A C 2.150 179.532 177.584 -0.337 0.000 1.176 91 A CA 2.877 54.687 52.037 -0.378 0.000 0.631 91 A CB -0.950 17.749 19.000 -0.502 0.000 0.814 91 A HN 0.078 8.253 8.150 0.042 0.000 0.446 92 A N -2.484 120.023 122.820 -0.521 0.000 2.178 92 A HA -0.196 nan 4.320 nan 0.000 0.218 92 A C 1.179 178.516 177.584 -0.413 0.000 1.157 92 A CA 2.326 53.870 52.037 -0.822 0.000 0.689 92 A CB -0.704 17.534 19.000 -1.271 0.000 0.787 92 A HN -0.180 7.663 8.150 -0.488 0.015 0.465 93 K N -2.951 117.262 120.400 -0.312 0.000 2.288 93 K HA -0.200 nan 4.320 nan 0.000 0.201 93 K C 0.614 176.878 176.600 -0.561 0.000 1.048 93 K CA 2.142 58.172 56.287 -0.427 0.000 0.956 93 K CB 0.355 32.547 32.500 -0.513 0.000 0.746 93 K HN -0.417 7.539 8.250 -0.234 0.154 0.461 94 Y N -4.344 115.872 120.300 -0.141 0.000 2.526 94 Y HA 0.054 nan 4.550 nan 0.000 0.265 94 Y C -0.483 175.350 175.900 -0.112 0.000 1.092 94 Y CA 0.805 58.862 58.100 -0.072 0.000 1.277 94 Y CB 2.674 41.160 38.460 0.043 0.000 1.228 94 Y HN -0.267 7.784 8.280 -0.077 0.183 0.507 95 V N -6.796 113.065 119.914 -0.088 0.000 2.667 95 V HA 0.315 nan 4.120 nan 0.000 0.308 95 V C -0.580 175.447 176.094 -0.111 0.000 1.048 95 V CA -2.088 60.053 62.300 -0.265 0.000 0.928 95 V CB 1.636 33.053 31.823 -0.677 0.000 1.004 95 V HN -0.439 7.669 8.190 -0.137 0.000 0.444 96 F N -1.906 118.111 119.950 0.113 0.000 3.074 96 F HA -0.382 nan 4.527 nan 0.000 0.289 96 F C 0.910 176.742 175.800 0.052 0.000 0.863 96 F CA -0.067 57.984 58.000 0.086 0.000 1.121 96 F CB -2.862 36.197 39.000 0.098 0.000 1.169 96 F HN 0.326 8.605 8.300 -0.035 0.000 0.570 97 K N -0.033 120.464 120.400 0.162 0.000 2.211 97 K HA -0.228 nan 4.320 nan 0.000 0.203 97 K C 0.158 176.789 176.600 0.053 0.000 1.050 97 K CA 2.135 58.463 56.287 0.068 0.000 0.945 97 K CB -0.480 32.031 32.500 0.019 0.000 0.732 97 K HN 0.424 8.751 8.250 0.139 0.007 0.451 98 D N -3.701 116.742 120.400 0.072 0.000 2.339 98 D HA -0.054 nan 4.640 nan 0.000 0.217 98 D C -0.391 175.922 176.300 0.022 0.000 1.050 98 D CA -0.420 53.604 54.000 0.039 0.000 0.856 98 D CB -0.847 39.980 40.800 0.045 0.000 0.922 98 D HN -0.335 8.063 8.370 0.109 0.037 0.518 99 A N -0.105 122.734 122.820 0.033 0.000 2.540 99 A HA -0.170 nan 4.320 nan 0.000 0.239 99 A C 0.009 177.564 177.584 -0.048 0.000 1.061 99 A CA 0.693 52.715 52.037 -0.026 0.000 0.758 99 A CB 0.625 19.599 19.000 -0.043 0.000 0.991 99 A HN -0.347 7.672 8.150 0.080 0.179 0.502 100 M N 2.173 121.729 119.600 -0.074 0.000 2.248 100 M HA -0.157 nan 4.480 nan 0.000 0.265 100 M C 0.812 177.055 176.300 -0.094 0.000 1.079 100 M CA 2.545 57.803 55.300 -0.071 0.000 1.150 100 M CB 0.857 33.419 32.600 -0.063 0.000 1.366 100 M HN 0.216 8.451 8.290 -0.091 0.000 0.433 101 R N -1.559 118.856 120.500 -0.141 0.000 2.460 101 R HA 0.213 nan 4.340 nan 0.000 0.303 101 R C -2.095 174.062 176.300 -0.239 0.000 0.968 101 R CA -1.092 54.897 56.100 -0.184 0.000 0.889 101 R CB 1.903 32.067 30.300 -0.227 0.000 1.123 101 R HN -0.561 7.613 8.270 -0.160 0.000 0.455 102 K N 3.492 123.769 120.400 -0.205 0.000 2.413 102 K HA 0.477 nan 4.320 nan 0.000 0.257 102 K C -1.577 174.881 176.600 -0.237 0.000 0.946 102 K CA -1.067 55.101 56.287 -0.197 0.000 0.823 102 K CB 2.493 34.960 32.500 -0.055 0.000 1.109 102 K HN 0.220 8.370 8.250 -0.166 0.000 0.427 103 V N 5.545 125.230 119.914 -0.381 0.000 2.513 103 V HA 0.470 nan 4.120 nan 0.000 0.299 103 V C -1.762 174.255 176.094 -0.128 0.000 1.035 103 V CA -1.990 60.148 62.300 -0.270 0.000 0.889 103 V CB 3.302 34.917 31.823 -0.348 0.000 0.988 103 V HN 1.062 8.774 8.190 -0.605 0.115 0.440 104 T N 8.214 122.736 114.554 -0.053 0.000 2.728 104 T HA 0.342 nan 4.350 nan 0.000 0.296 104 T C 0.283 174.958 174.700 -0.040 0.000 0.940 104 T CA 0.026 62.128 62.100 0.003 0.000 1.013 104 T CB -0.342 68.536 68.868 0.016 0.000 0.912 104 T HN 0.302 8.504 8.240 -0.064 0.000 0.484 105 L N 6.899 128.083 121.223 -0.065 0.000 2.483 105 L HA 0.145 nan 4.340 nan 0.000 0.275 105 L C 0.114 176.815 176.870 -0.283 0.000 1.220 105 L CA -1.080 53.629 54.840 -0.219 0.000 0.833 105 L CB -0.011 41.874 42.059 -0.288 0.000 1.102 105 L HN 0.671 8.782 8.230 -0.015 0.110 0.490 106 P HA 0.031 nan 4.420 nan 0.000 0.253 106 P C -2.423 174.813 177.300 -0.107 0.000 1.281 106 P CA 0.674 63.637 63.100 -0.228 0.000 0.792 106 P CB -0.182 31.450 31.700 -0.114 0.000 1.193 107 Y N -6.671 113.746 120.300 0.195 0.000 2.609 107 Y HA 0.299 nan 4.550 nan 0.000 0.336 107 Y C -1.709 174.326 175.900 0.224 0.000 1.129 107 Y CA -3.616 54.586 58.100 0.171 0.000 1.040 107 Y CB 1.455 40.007 38.460 0.154 0.000 1.310 107 Y HN -0.909 7.056 8.280 -0.361 0.099 0.460 108 S N 1.029 116.907 115.700 0.297 0.000 2.633 108 S HA 0.078 nan 4.470 nan 0.000 0.257 108 S C 0.764 175.161 174.600 -0.339 0.000 1.265 108 S CA -0.893 57.349 58.200 0.071 0.000 0.980 108 S CB 0.498 63.687 63.200 -0.018 0.000 1.017 108 S HN 0.350 8.798 8.310 0.231 0.000 0.577 109 G N -1.196 107.015 108.800 -0.981 0.000 3.314 109 G HA2 0.152 nan 3.960 nan 0.000 0.238 109 G HA3 0.152 nan 3.960 nan 0.000 0.238 109 G C -1.400 173.044 174.900 -0.759 0.000 1.184 109 G CA -0.764 43.446 45.100 -1.484 0.000 0.806 109 G HN 0.141 8.373 8.290 -0.690 -0.356 0.536 110 N N 0.180 118.595 118.700 -0.475 0.000 2.518 110 N HA -0.060 nan 4.740 nan 0.000 0.283 110 N C 0.546 175.917 175.510 -0.231 0.000 1.119 110 N CA -0.460 52.358 53.050 -0.386 0.000 0.983 110 N CB 1.535 39.884 38.487 -0.229 0.000 1.139 110 N HN -0.902 7.178 8.380 -0.364 0.082 0.465 111 Y N 2.470 122.684 120.300 -0.144 0.000 2.207 111 Y HA -0.429 nan 4.550 nan 0.000 0.287 111 Y C 2.038 177.885 175.900 -0.088 0.000 1.156 111 Y CA 3.651 61.685 58.100 -0.110 0.000 1.182 111 Y CB -0.729 37.686 38.460 -0.076 0.000 0.979 111 Y HN 0.692 8.732 8.280 -0.401 0.000 0.521 112 E N -1.369 118.883 120.200 0.087 0.000 2.077 112 E HA -0.297 nan 4.350 nan 0.000 0.193 112 E C 2.910 179.517 176.600 0.012 0.000 0.989 112 E CA 3.597 60.022 56.400 0.042 0.000 0.800 112 E CB -1.151 28.568 29.700 0.032 0.000 0.746 112 E HN 0.576 8.976 8.360 0.073 0.005 0.452 113 R N -0.598 119.897 120.500 -0.009 0.000 2.066 113 R HA -0.197 nan 4.340 nan 0.000 0.232 113 R C 2.609 178.858 176.300 -0.084 0.000 1.131 113 R CA 2.846 58.938 56.100 -0.014 0.000 0.955 113 R CB -0.124 30.183 30.300 0.012 0.000 0.851 113 R HN -0.653 7.748 8.270 -0.020 -0.143 0.432 114 L N -0.797 120.346 121.223 -0.133 0.000 2.046 114 L HA -0.394 nan 4.340 nan 0.000 0.208 114 L C 2.220 179.016 176.870 -0.122 0.000 1.077 114 L CA 3.235 57.944 54.840 -0.218 0.000 0.747 114 L CB -0.417 41.568 42.059 -0.123 0.000 0.896 114 L HN 0.140 8.310 8.230 -0.100 0.000 0.432 115 Q N -1.322 118.452 119.800 -0.043 0.000 2.079 115 Q HA -0.368 nan 4.340 nan 0.000 0.200 115 Q C 2.773 178.751 176.000 -0.036 0.000 0.974 115 Q CA 3.802 59.582 55.803 -0.038 0.000 0.840 115 Q CB -0.177 28.545 28.738 -0.027 0.000 0.898 115 Q HN 0.287 8.446 8.270 -0.006 0.107 0.430 116 T N 1.710 116.249 114.554 -0.025 0.000 2.652 116 T HA -0.338 nan 4.350 nan 0.000 0.267 116 T C 1.553 176.248 174.700 -0.008 0.000 1.039 116 T CA 3.766 65.861 62.100 -0.008 0.000 1.153 116 T CB -0.438 68.436 68.868 0.009 0.000 0.863 116 T HN -0.441 7.786 8.240 -0.021 0.000 0.428 117 A N 0.986 123.787 122.820 -0.032 0.000 1.883 117 A HA -0.186 nan 4.320 nan 0.000 0.217 117 A C 1.296 178.865 177.584 -0.025 0.000 1.186 117 A CA 2.210 54.235 52.037 -0.020 0.000 0.624 117 A CB -0.513 18.398 19.000 -0.148 0.000 0.822 117 A HN -0.030 8.085 8.150 -0.058 0.000 0.444 118 A N -2.921 119.862 122.820 -0.061 0.000 2.014 118 A HA -0.098 nan 4.320 nan 0.000 0.218 118 A C 0.913 178.482 177.584 -0.025 0.000 1.163 118 A CA 0.804 52.816 52.037 -0.042 0.000 0.652 118 A CB 0.783 19.751 19.000 -0.054 0.000 0.808 118 A HN 0.230 8.207 8.150 -0.093 0.118 0.449 119 G N -3.185 105.602 108.800 -0.022 0.000 2.176 119 G HA2 -0.399 nan 3.960 nan 0.000 0.252 119 G HA3 -0.399 nan 3.960 nan 0.000 0.252 119 G C -0.865 174.021 174.900 -0.023 0.000 1.024 119 G CA 0.175 45.266 45.100 -0.015 0.000 0.755 119 G HN 0.016 8.078 8.290 -0.026 0.213 0.507 120 K N -1.342 119.039 120.400 -0.032 0.000 2.523 120 K HA 0.268 nan 4.320 nan 0.000 0.257 120 K C -1.632 174.938 176.600 -0.051 0.000 0.932 120 K CA -1.724 54.538 56.287 -0.040 0.000 0.812 120 K CB 4.114 36.587 32.500 -0.045 0.000 1.326 120 K HN -0.556 7.654 8.250 -0.035 0.019 0.433 121 I N -2.648 117.888 120.570 -0.056 0.000 2.713 121 I HA 0.323 nan 4.170 nan 0.000 0.300 121 I C 0.526 176.582 176.117 -0.102 0.000 1.009 121 I CA -1.325 59.931 61.300 -0.073 0.000 1.305 121 I CB 1.082 39.044 38.000 -0.063 0.000 1.430 121 I HN 0.122 8.302 8.210 -0.050 0.000 0.546 122 R N 2.490 122.904 120.500 -0.144 0.000 2.103 122 R HA -0.411 nan 4.340 nan 0.000 0.242 122 R C 2.651 178.858 176.300 -0.155 0.000 1.142 122 R CA 4.388 60.376 56.100 -0.188 0.000 0.960 122 R CB -0.424 29.703 30.300 -0.288 0.000 0.858 122 R HN 0.651 9.179 8.270 -0.150 -0.348 0.439 123 E N -2.270 117.856 120.200 -0.123 0.000 2.331 123 E HA -0.232 nan 4.350 nan 0.000 0.199 123 E C 0.787 177.328 176.600 -0.098 0.000 1.008 123 E CA 2.240 58.579 56.400 -0.102 0.000 0.843 123 E CB -0.507 29.152 29.700 -0.069 0.000 0.761 123 E HN 0.288 8.578 8.360 -0.116 0.000 0.507 124 N N -2.954 115.690 118.700 -0.093 0.000 2.236 124 N HA 0.116 nan 4.740 nan 0.000 0.196 124 N C -1.500 173.956 175.510 -0.090 0.000 1.114 124 N CA 0.178 53.181 53.050 -0.079 0.000 0.859 124 N CB 1.201 39.653 38.487 -0.058 0.000 0.982 124 N HN -0.475 7.673 8.380 -0.095 0.175 0.493 125 I N 1.949 122.449 120.570 -0.117 0.000 2.330 125 I HA 0.167 nan 4.170 nan 0.000 0.289 125 I C -2.553 173.463 176.117 -0.169 0.000 1.001 125 I CA -2.754 58.475 61.300 -0.119 0.000 1.193 125 I CB 0.720 38.654 38.000 -0.109 0.000 1.345 125 I HN -0.565 7.399 8.210 -0.133 0.166 0.461 126 P HA 0.035 nan 4.420 nan 0.000 0.268 126 P C -1.962 175.201 177.300 -0.229 0.000 1.204 126 P CA 0.009 62.993 63.100 -0.192 0.000 0.768 126 P CB 0.419 32.059 31.700 -0.100 0.000 0.842 127 L N 2.353 123.338 121.223 -0.397 0.000 2.260 127 L HA 0.666 nan 4.340 nan 0.000 0.265 127 L C -1.122 175.718 176.870 -0.049 0.000 1.015 127 L CA -1.537 53.126 54.840 -0.295 0.000 0.826 127 L CB 2.867 44.648 42.059 -0.463 0.000 1.373 127 L HN 0.878 8.631 8.230 -0.617 0.108 0.450 128 G N -4.669 104.194 108.800 0.104 0.000 2.459 128 G HA2 -0.221 nan 3.960 nan 0.000 0.685 128 G HA3 -0.221 nan 3.960 nan 0.000 0.685 128 G C 0.074 174.981 174.900 0.013 0.000 1.303 128 G CA -0.691 44.492 45.100 0.137 0.000 0.907 128 G HN -0.147 8.180 8.290 0.062 0.000 0.632 129 L N -0.676 120.540 121.223 -0.011 0.000 2.083 129 L HA -0.212 nan 4.340 nan 0.000 0.209 129 L C -0.750 176.124 176.870 0.006 0.000 1.083 129 L CA 5.103 59.939 54.840 -0.007 0.000 0.752 129 L CB -1.922 40.163 42.059 0.042 0.000 0.899 129 L HN 0.630 8.857 8.230 -0.005 0.000 0.433 130 P HA -0.151 nan 4.420 nan 0.000 0.221 130 P C 0.576 177.881 177.300 0.008 0.000 1.150 130 P CA 2.996 66.152 63.100 0.094 0.000 0.800 130 P CB -0.845 30.941 31.700 0.143 0.000 0.787 131 A N -2.345 120.474 122.820 -0.001 0.000 1.930 131 A HA -0.152 nan 4.320 nan 0.000 0.217 131 A C 1.950 179.506 177.584 -0.047 0.000 1.175 131 A CA 2.607 54.628 52.037 -0.026 0.000 0.627 131 A CB -0.794 18.183 19.000 -0.037 0.000 0.815 131 A HN -0.115 7.940 8.150 0.015 0.103 0.443 132 L N -1.181 120.012 121.223 -0.050 0.000 2.056 132 L HA -0.364 nan 4.340 nan 0.000 0.207 132 L C 1.279 178.073 176.870 -0.127 0.000 1.078 132 L CA 2.698 57.507 54.840 -0.052 0.000 0.749 132 L CB -0.343 41.719 42.059 0.005 0.000 0.901 132 L HN -0.311 7.820 8.230 -0.038 0.077 0.433 133 D N -1.209 119.050 120.400 -0.235 0.000 2.104 133 D HA -0.428 nan 4.640 nan 0.000 0.194 133 D C 2.262 178.448 176.300 -0.190 0.000 0.994 133 D CA 3.808 57.587 54.000 -0.368 0.000 0.830 133 D CB -0.103 40.250 40.800 -0.745 0.000 0.959 133 D HN -0.014 8.215 8.370 -0.235 0.000 0.452 134 S N -0.589 115.046 115.700 -0.108 0.000 2.368 134 S HA -0.364 nan 4.470 nan 0.000 0.225 134 S C 1.931 176.504 174.600 -0.045 0.000 1.030 134 S CA 2.936 61.108 58.200 -0.046 0.000 0.999 134 S CB -0.194 62.993 63.200 -0.021 0.000 0.844 134 S HN -0.409 7.838 8.310 -0.105 0.000 0.459 135 A N 1.829 124.613 122.820 -0.061 0.000 1.902 135 A HA -0.250 nan 4.320 nan 0.000 0.217 135 A C 1.993 179.522 177.584 -0.091 0.000 1.181 135 A CA 3.054 55.052 52.037 -0.064 0.000 0.623 135 A CB -0.818 18.148 19.000 -0.056 0.000 0.818 135 A HN -0.126 7.907 8.150 -0.066 0.076 0.443 136 I N -2.464 118.043 120.570 -0.104 0.000 2.208 136 I HA -0.648 nan 4.170 nan 0.000 0.245 136 I C 1.891 177.970 176.117 -0.063 0.000 1.097 136 I CA 4.568 65.799 61.300 -0.116 0.000 1.363 136 I CB -0.270 37.644 38.000 -0.143 0.000 1.051 136 I HN 0.083 8.229 8.210 -0.107 0.000 0.413 137 T N 2.477 117.011 114.554 -0.034 0.000 2.708 137 T HA -0.321 nan 4.350 nan 0.000 0.266 137 T C 2.142 176.937 174.700 0.159 0.000 1.037 137 T CA 5.394 67.544 62.100 0.082 0.000 1.146 137 T CB -0.646 68.293 68.868 0.118 0.000 0.865 137 T HN -0.213 7.991 8.240 -0.061 0.000 0.435 138 T N 5.004 119.601 114.554 0.071 0.000 2.759 138 T HA -0.259 nan 4.350 nan 0.000 0.269 138 T C 1.675 176.387 174.700 0.019 0.000 1.042 138 T CA 5.196 67.326 62.100 0.050 0.000 1.140 138 T CB -0.606 68.259 68.868 -0.006 0.000 0.864 138 T HN -0.235 8.019 8.240 0.025 0.000 0.455 139 L N -0.489 120.700 121.223 -0.056 0.000 2.131 139 L HA -0.255 nan 4.340 nan 0.000 0.206 139 L C 1.923 178.779 176.870 -0.023 0.000 1.087 139 L CA 2.289 57.045 54.840 -0.139 0.000 0.767 139 L CB -0.131 41.576 42.059 -0.586 0.000 0.917 139 L HN -0.384 7.797 8.230 -0.082 0.000 0.441 140 F N 1.392 121.232 119.950 -0.182 0.000 2.043 140 F HA -0.397 nan 4.527 nan 0.000 0.297 140 F C 1.460 177.083 175.800 -0.295 0.000 1.121 140 F CA 3.925 61.762 58.000 -0.272 0.000 1.199 140 F CB 0.601 39.304 39.000 -0.495 0.000 0.968 140 F HN -0.210 8.127 8.300 0.062 0.000 0.478 141 Y N -3.044 117.356 120.300 0.166 0.000 2.767 141 Y HA -0.019 nan 4.550 nan 0.000 0.354 141 Y C -0.785 175.158 175.900 0.072 0.000 1.292 141 Y CA -1.754 56.400 58.100 0.090 0.000 1.749 141 Y CB -2.114 36.418 38.460 0.121 0.000 1.841 141 Y HN -0.220 8.105 8.280 0.075 0.000 0.454 142 Y N 4.265 124.572 120.300 0.011 0.000 2.916 142 Y HA -0.366 nan 4.550 nan 0.000 0.344 142 Y C -1.103 174.814 175.900 0.028 0.000 1.282 142 Y CA 1.343 59.415 58.100 -0.047 0.000 1.604 142 Y CB -0.038 38.319 38.460 -0.172 0.000 1.207 142 Y HN -0.664 7.659 8.280 0.166 0.057 0.561 143 N N 7.067 125.442 118.700 -0.541 0.000 2.448 143 N HA 0.133 nan 4.740 nan 0.000 0.279 143 N C -0.300 174.762 175.510 -0.746 0.000 1.025 143 N CA -1.533 51.226 53.050 -0.485 0.000 0.898 143 N CB 2.171 40.545 38.487 -0.188 0.000 1.303 143 N HN -0.267 7.814 8.380 -0.497 0.000 0.495 144 A N 6.606 128.976 122.820 -0.749 0.000 1.927 144 A HA -0.354 nan 4.320 nan 0.000 0.220 144 A C 0.799 178.289 177.584 -0.157 0.000 1.185 144 A CA 3.029 54.798 52.037 -0.447 0.000 0.639 144 A CB -0.108 18.841 19.000 -0.085 0.000 0.820 144 A HN 0.671 8.491 8.150 -0.551 0.000 0.451 145 N N -5.225 113.400 118.700 -0.126 0.000 2.461 145 N HA -0.042 nan 4.740 nan 0.000 0.188 145 N C 0.661 176.145 175.510 -0.043 0.000 1.134 145 N CA 1.846 54.871 53.050 -0.043 0.000 0.878 145 N CB 0.351 38.820 38.487 -0.031 0.000 0.972 145 N HN -0.641 7.818 8.380 -0.161 -0.175 0.456 146 S N -1.750 113.901 115.700 -0.081 0.000 2.520 146 S HA 0.210 nan 4.470 nan 0.000 0.219 146 S C 0.716 175.292 174.600 -0.039 0.000 1.028 146 S CA 1.148 59.315 58.200 -0.055 0.000 0.921 146 S CB 1.469 64.633 63.200 -0.060 0.000 0.844 146 S HN -0.225 7.826 8.310 -0.149 0.170 0.495 147 A N 2.561 125.354 122.820 -0.045 0.000 1.917 147 A HA -0.345 nan 4.320 nan 0.000 0.219 147 A C 1.169 178.814 177.584 0.101 0.000 1.182 147 A CA 3.332 55.397 52.037 0.046 0.000 0.633 147 A CB -0.980 18.106 19.000 0.144 0.000 0.819 147 A HN -0.234 7.748 8.150 -0.113 0.100 0.448 148 A N -2.831 120.036 122.820 0.077 0.000 1.865 148 A HA -0.374 nan 4.320 nan 0.000 0.217 148 A C 2.046 179.614 177.584 -0.027 0.000 1.191 148 A CA 3.315 55.319 52.037 -0.055 0.000 0.623 148 A CB -1.128 17.754 19.000 -0.197 0.000 0.826 148 A HN 0.268 8.476 8.150 0.097 0.000 0.444 149 S N 0.174 115.860 115.700 -0.024 0.000 2.359 149 S HA -0.412 nan 4.470 nan 0.000 0.224 149 S C 2.066 176.660 174.600 -0.011 0.000 1.035 149 S CA 4.113 62.299 58.200 -0.024 0.000 1.018 149 S CB -0.511 62.671 63.200 -0.030 0.000 0.876 149 S HN -0.386 7.911 8.310 -0.022 0.000 0.448 150 A N 1.131 123.945 122.820 -0.009 0.000 1.930 150 A HA -0.194 nan 4.320 nan 0.000 0.217 150 A C 2.039 179.624 177.584 0.001 0.000 1.175 150 A CA 2.841 54.866 52.037 -0.019 0.000 0.627 150 A CB -0.674 18.301 19.000 -0.042 0.000 0.815 150 A HN -0.509 7.634 8.150 -0.011 0.000 0.443 151 L N -1.999 119.251 121.223 0.046 0.000 2.156 151 L HA -0.383 nan 4.340 nan 0.000 0.208 151 L C 2.142 179.094 176.870 0.136 0.000 1.095 151 L CA 2.970 57.878 54.840 0.113 0.000 0.770 151 L CB -0.217 41.992 42.059 0.250 0.000 0.914 151 L HN 0.437 8.595 8.230 0.053 0.104 0.439 152 M N -0.422 119.241 119.600 0.105 0.000 2.175 152 M HA -0.422 nan 4.480 nan 0.000 0.264 152 M C 2.222 178.573 176.300 0.084 0.000 1.063 152 M CA 4.455 59.832 55.300 0.127 0.000 1.119 152 M CB -0.247 32.395 32.600 0.071 0.000 1.377 152 M HN -0.285 8.049 8.290 0.073 0.000 0.415 153 V N 0.180 120.113 119.914 0.033 0.000 2.343 153 V HA -0.397 nan 4.120 nan 0.000 0.247 153 V C 1.841 177.967 176.094 0.053 0.000 1.051 153 V CA 4.337 66.645 62.300 0.014 0.000 1.036 153 V CB -1.227 30.587 31.823 -0.016 0.000 0.654 153 V HN -0.378 7.824 8.190 0.019 0.000 0.451 154 L N -0.214 121.044 121.223 0.058 0.000 1.989 154 L HA -0.352 nan 4.340 nan 0.000 0.211 154 L C 1.903 178.846 176.870 0.121 0.000 1.071 154 L CA 3.428 58.315 54.840 0.078 0.000 0.749 154 L CB -0.281 41.804 42.059 0.043 0.000 0.890 154 L HN -0.298 7.957 8.230 0.042 0.000 0.431 155 I N -1.652 119.000 120.570 0.136 0.000 2.226 155 I HA -0.671 nan 4.170 nan 0.000 0.245 155 I C 1.989 178.189 176.117 0.137 0.000 1.100 155 I CA 4.383 65.766 61.300 0.138 0.000 1.374 155 I CB -0.323 37.755 38.000 0.130 0.000 1.057 155 I HN 0.327 8.621 8.210 0.140 0.000 0.413 156 Q N -1.037 118.850 119.800 0.146 0.000 2.123 156 Q HA -0.303 nan 4.340 nan 0.000 0.199 156 Q C 2.874 178.950 176.000 0.126 0.000 0.966 156 Q CA 3.244 59.122 55.803 0.125 0.000 0.845 156 Q CB 0.028 28.808 28.738 0.071 0.000 0.907 156 Q HN -0.241 8.115 8.270 0.143 0.000 0.439 157 S N -2.227 113.557 115.700 0.140 0.000 2.515 157 S HA -0.102 nan 4.470 nan 0.000 0.231 157 S C 1.008 175.761 174.600 0.256 0.000 0.987 157 S CA 3.422 61.752 58.200 0.215 0.000 0.936 157 S CB 0.004 63.323 63.200 0.197 0.000 0.766 157 S HN 0.443 8.824 8.310 0.119 0.000 0.528 158 T N -0.694 113.956 114.554 0.160 0.000 3.397 158 T HA 0.322 nan 4.350 nan 0.000 0.233 158 T C 1.752 176.442 174.700 -0.016 0.000 0.969 158 T CA 1.784 63.935 62.100 0.085 0.000 1.316 158 T CB 0.190 69.152 68.868 0.157 0.000 1.175 158 T HN -0.530 7.634 8.240 0.142 0.161 0.381 159 S N 3.305 119.012 115.700 0.011 0.000 2.353 159 S HA -0.299 nan 4.470 nan 0.000 0.222 159 S C 2.039 176.574 174.600 -0.108 0.000 1.035 159 S CA 4.151 62.319 58.200 -0.054 0.000 1.025 159 S CB -0.513 62.679 63.200 -0.013 0.000 0.902 159 S HN -0.239 8.107 8.310 0.061 0.000 0.440 160 E N 0.103 120.295 120.200 -0.014 0.000 2.152 160 E HA -0.202 nan 4.350 nan 0.000 0.192 160 E C 2.183 178.825 176.600 0.070 0.000 0.983 160 E CA 2.298 58.719 56.400 0.034 0.000 0.818 160 E CB -0.361 29.413 29.700 0.124 0.000 0.758 160 E HN -0.481 7.903 8.360 0.040 0.000 0.467 161 A N -0.910 121.940 122.820 0.051 0.000 1.969 161 A HA -0.193 nan 4.320 nan 0.000 0.218 161 A C 1.910 179.452 177.584 -0.069 0.000 1.169 161 A CA 2.848 54.908 52.037 0.040 0.000 0.635 161 A CB -0.931 18.112 19.000 0.071 0.000 0.810 161 A HN -0.470 7.716 8.150 0.060 0.000 0.445 162 A N -2.137 120.595 122.820 -0.146 0.000 1.968 162 A HA -0.232 nan 4.320 nan 0.000 0.217 162 A C 2.415 179.884 177.584 -0.193 0.000 1.169 162 A CA 2.840 54.758 52.037 -0.198 0.000 0.638 162 A CB -0.703 18.167 19.000 -0.216 0.000 0.812 162 A HN 0.057 8.026 8.150 -0.135 0.101 0.446 163 R N -2.878 117.462 120.500 -0.267 0.000 2.119 163 R HA -0.134 nan 4.340 nan 0.000 0.222 163 R C 0.126 176.145 176.300 -0.467 0.000 1.088 163 R CA 3.002 58.816 56.100 -0.476 0.000 0.984 163 R CB 0.939 30.677 30.300 -0.937 0.000 0.884 163 R HN -0.544 7.492 8.270 -0.238 0.091 0.447 164 Y N -4.195 116.094 120.300 -0.019 0.000 2.373 164 Y HA 0.242 nan 4.550 nan 0.000 0.336 164 Y C -0.607 175.338 175.900 0.074 0.000 0.979 164 Y CA -1.410 56.731 58.100 0.070 0.000 1.080 164 Y CB 1.980 40.514 38.460 0.124 0.000 1.190 164 Y HN -0.545 7.777 8.280 0.070 0.000 0.446 165 K N 4.499 125.039 120.400 0.233 0.000 2.103 165 K HA -0.412 nan 4.320 nan 0.000 0.207 165 K C 1.835 178.555 176.600 0.201 0.000 1.048 165 K CA 3.841 60.226 56.287 0.163 0.000 0.930 165 K CB 0.161 32.740 32.500 0.132 0.000 0.716 165 K HN 0.451 8.768 8.250 0.229 0.070 0.444 166 F N 0.357 120.380 119.950 0.121 0.000 2.134 166 F HA -0.347 nan 4.527 nan 0.000 0.299 166 F C 1.300 177.149 175.800 0.083 0.000 1.097 166 F CA 3.879 61.926 58.000 0.079 0.000 1.264 166 F CB 0.186 39.218 39.000 0.053 0.000 1.001 166 F HN -0.303 8.574 8.300 0.439 -0.313 0.479 167 I N -1.747 118.924 120.570 0.168 0.000 2.252 167 I HA -0.577 nan 4.170 nan 0.000 0.245 167 I C 1.466 177.626 176.117 0.072 0.000 1.102 167 I CA 3.670 65.016 61.300 0.078 0.000 1.385 167 I CB -0.481 37.632 38.000 0.188 0.000 1.064 167 I HN -0.311 8.109 8.210 0.351 0.000 0.414 168 E N 0.503 120.767 120.200 0.107 0.000 2.070 168 E HA -0.531 nan 4.350 nan 0.000 0.197 168 E C 2.272 178.956 176.600 0.141 0.000 1.004 168 E CA 4.066 60.550 56.400 0.140 0.000 0.805 168 E CB -0.307 29.404 29.700 0.019 0.000 0.744 168 E HN -0.438 7.997 8.360 0.124 0.000 0.451 169 Q N -1.438 118.368 119.800 0.011 0.000 2.079 169 Q HA -0.331 nan 4.340 nan 0.000 0.200 169 Q C 3.074 178.980 176.000 -0.157 0.000 0.974 169 Q CA 2.987 58.760 55.803 -0.050 0.000 0.840 169 Q CB -0.034 28.659 28.738 -0.075 0.000 0.898 169 Q HN 0.042 8.316 8.270 0.007 0.000 0.430 170 Q N -0.923 118.701 119.800 -0.295 0.000 2.079 170 Q HA -0.230 nan 4.340 nan 0.000 0.200 170 Q C 2.891 178.683 176.000 -0.347 0.000 0.974 170 Q CA 2.606 58.149 55.803 -0.434 0.000 0.840 170 Q CB -0.222 28.208 28.738 -0.514 0.000 0.898 170 Q HN -0.289 7.787 8.270 -0.323 0.000 0.430 171 I N 0.013 120.552 120.570 -0.051 0.000 2.202 171 I HA -0.395 nan 4.170 nan 0.000 0.242 171 I C 2.359 178.368 176.117 -0.180 0.000 1.091 171 I CA 3.522 64.833 61.300 0.018 0.000 1.368 171 I CB -0.208 37.817 38.000 0.042 0.000 1.058 171 I HN 0.148 8.362 8.210 0.006 0.000 0.410 172 G N -1.035 107.701 108.800 -0.107 0.000 2.448 172 G HA2 -0.303 nan 3.960 nan 0.000 0.219 172 G HA3 -0.303 nan 3.960 nan 0.000 0.219 172 G C 0.522 175.394 174.900 -0.047 0.000 1.127 172 G CA 1.357 46.424 45.100 -0.054 0.000 0.766 172 G HN 0.058 8.391 8.290 0.071 0.000 0.552 173 K N -0.945 119.399 120.400 -0.094 0.000 2.097 173 K HA -0.211 nan 4.320 nan 0.000 0.206 173 K C 0.812 177.348 176.600 -0.106 0.000 1.049 173 K CA 1.885 58.105 56.287 -0.112 0.000 0.933 173 K CB 0.324 32.706 32.500 -0.198 0.000 0.717 173 K HN -0.628 7.522 8.250 -0.120 0.028 0.442 174 R N -0.001 120.425 120.500 -0.124 0.000 2.593 174 R HA 0.120 nan 4.340 nan 0.000 0.282 174 R C -0.250 176.047 176.300 -0.006 0.000 1.300 174 R CA -0.958 55.108 56.100 -0.057 0.000 1.221 174 R CB -1.115 29.186 30.300 0.001 0.000 1.157 174 R HN -0.488 7.539 8.270 -0.148 0.155 0.555 175 V N 3.529 123.447 119.914 0.008 0.000 2.599 175 V HA -0.178 nan 4.120 nan 0.000 0.245 175 V C -0.036 176.096 176.094 0.063 0.000 1.046 175 V CA 2.670 64.996 62.300 0.043 0.000 1.065 175 V CB 0.169 32.018 31.823 0.044 0.000 0.703 175 V HN -0.121 8.066 8.190 -0.005 0.000 0.464 176 D N -4.670 115.753 120.400 0.038 0.000 2.527 176 D HA -0.074 nan 4.640 nan 0.000 0.224 176 D C -1.236 175.085 176.300 0.035 0.000 1.217 176 D CA 0.411 54.431 54.000 0.033 0.000 0.819 176 D CB 0.199 40.999 40.800 0.001 0.000 1.061 176 D HN 0.091 8.473 8.370 0.021 0.000 0.515 177 K N -2.516 117.910 120.400 0.042 0.000 2.409 177 K HA 0.358 nan 4.320 nan 0.000 0.252 177 K C -2.387 174.265 176.600 0.086 0.000 1.036 177 K CA -1.705 54.612 56.287 0.051 0.000 0.871 177 K CB 2.582 35.104 32.500 0.036 0.000 1.374 177 K HN -0.638 7.637 8.250 0.042 0.000 0.459 178 T N -5.926 108.687 114.554 0.099 0.000 2.930 178 T HA 0.725 nan 4.350 nan 0.000 0.290 178 T C -1.025 173.807 174.700 0.220 0.000 1.052 178 T CA -1.534 60.654 62.100 0.145 0.000 1.017 178 T CB 1.921 70.823 68.868 0.056 0.000 1.137 178 T HN -0.287 8.000 8.240 0.077 0.000 0.511 179 F N -2.553 117.380 119.950 -0.030 0.000 2.645 179 F HA 0.488 nan 4.527 nan 0.000 0.310 179 F C -2.529 173.254 175.800 -0.029 0.000 1.102 179 F CA -2.108 55.875 58.000 -0.029 0.000 0.952 179 F CB 1.900 40.879 39.000 -0.036 0.000 1.326 179 F HN 0.469 8.857 8.300 0.148 0.000 0.456 180 L N 1.937 123.080 121.223 -0.132 0.000 2.276 180 L HA 0.336 nan 4.340 nan 0.000 0.286 180 L C -1.713 175.024 176.870 -0.221 0.000 1.061 180 L CA -2.824 51.872 54.840 -0.240 0.000 0.807 180 L CB 0.100 42.109 42.059 -0.083 0.000 1.177 180 L HN 0.170 8.458 8.230 0.097 0.000 0.429 181 P HA 0.049 nan 4.420 nan 0.000 0.268 181 P C -1.421 175.889 177.300 0.017 0.000 1.204 181 P CA -0.206 62.819 63.100 -0.126 0.000 0.768 181 P CB 0.406 31.995 31.700 -0.184 0.000 0.842 182 S N 2.187 117.962 115.700 0.125 0.000 2.617 182 S HA 0.009 nan 4.470 nan 0.000 0.259 182 S C 0.895 175.526 174.600 0.052 0.000 1.301 182 S CA -0.418 57.839 58.200 0.095 0.000 0.984 182 S CB 1.454 64.737 63.200 0.140 0.000 0.954 182 S HN -0.083 8.362 8.310 0.225 0.000 0.572 183 L N 0.837 122.077 121.223 0.028 0.000 2.376 183 L HA -0.177 nan 4.340 nan 0.000 0.219 183 L C 1.474 178.342 176.870 -0.003 0.000 1.133 183 L CA 2.753 57.594 54.840 0.002 0.000 0.816 183 L CB -0.613 41.442 42.059 -0.006 0.000 0.933 183 L HN 0.759 9.006 8.230 0.028 0.000 0.449 184 A N 0.473 123.303 122.820 0.018 0.000 1.898 184 A HA -0.310 nan 4.320 nan 0.000 0.216 184 A C 2.121 179.699 177.584 -0.010 0.000 1.181 184 A CA 3.006 55.021 52.037 -0.037 0.000 0.620 184 A CB -1.252 17.706 19.000 -0.070 0.000 0.819 184 A HN 0.036 8.189 8.150 0.043 0.022 0.442 185 I N -1.172 119.476 120.570 0.130 0.000 2.179 185 I HA -0.532 nan 4.170 nan 0.000 0.242 185 I C 1.787 177.900 176.117 -0.006 0.000 1.088 185 I CA 3.998 65.375 61.300 0.128 0.000 1.357 185 I CB 0.000 38.103 38.000 0.171 0.000 1.051 185 I HN -0.912 7.400 8.210 0.169 0.000 0.409 186 I N -0.485 120.071 120.570 -0.024 0.000 2.208 186 I HA -0.551 nan 4.170 nan 0.000 0.245 186 I C 1.748 177.840 176.117 -0.042 0.000 1.097 186 I CA 3.961 65.224 61.300 -0.061 0.000 1.363 186 I CB -0.411 37.545 38.000 -0.073 0.000 1.051 186 I HN -0.486 7.722 8.210 -0.004 0.000 0.413 187 S N 0.693 116.368 115.700 -0.042 0.000 2.383 187 S HA -0.279 nan 4.470 nan 0.000 0.227 187 S C 2.134 176.708 174.600 -0.044 0.000 1.026 187 S CA 3.752 61.933 58.200 -0.031 0.000 0.981 187 S CB -0.436 62.742 63.200 -0.037 0.000 0.818 187 S HN 0.169 8.347 8.310 -0.042 0.106 0.472 188 L N 1.729 122.863 121.223 -0.149 0.000 2.017 188 L HA -0.456 nan 4.340 nan 0.000 0.208 188 L C 2.067 178.878 176.870 -0.099 0.000 1.073 188 L CA 3.134 57.766 54.840 -0.346 0.000 0.745 188 L CB -0.375 41.172 42.059 -0.853 0.000 0.894 188 L HN -0.449 7.688 8.230 -0.155 0.000 0.432 189 E N -1.674 118.521 120.200 -0.008 0.000 2.058 189 E HA -0.411 nan 4.350 nan 0.000 0.194 189 E C 3.231 179.982 176.600 0.251 0.000 0.997 189 E CA 3.020 59.530 56.400 0.182 0.000 0.801 189 E CB -0.322 29.451 29.700 0.122 0.000 0.746 189 E HN -0.104 8.212 8.360 -0.073 0.000 0.450 190 N N -0.880 117.913 118.700 0.157 0.000 2.223 190 N HA -0.185 nan 4.740 nan 0.000 0.185 190 N C 1.750 177.373 175.510 0.188 0.000 1.016 190 N CA 2.406 55.551 53.050 0.159 0.000 0.863 190 N CB -0.094 38.445 38.487 0.086 0.000 0.983 190 N HN 0.219 8.649 8.380 0.083 0.000 0.429 191 S N -0.935 114.887 115.700 0.204 0.000 2.540 191 S HA 0.181 nan 4.470 nan 0.000 0.218 191 S C 0.138 174.919 174.600 0.301 0.000 0.977 191 S CA 0.136 58.457 58.200 0.202 0.000 0.918 191 S CB 0.265 63.552 63.200 0.147 0.000 0.806 191 S HN -0.150 8.151 8.310 0.173 0.113 0.496 192 W N 3.428 124.866 121.300 0.229 0.000 2.338 192 W HA -0.384 nan 4.660 nan 0.000 0.304 192 W C 0.776 177.355 176.519 0.099 0.000 1.212 192 W CA 5.210 62.694 57.345 0.231 0.000 1.264 192 W CB -0.175 29.427 29.460 0.237 0.000 1.142 192 W HN -0.665 7.786 8.180 0.546 0.056 0.512 193 S N -1.715 114.012 115.700 0.046 0.000 2.355 193 S HA -0.386 nan 4.470 nan 0.000 0.222 193 S C 1.632 176.119 174.600 -0.187 0.000 1.031 193 S CA 4.182 62.271 58.200 -0.186 0.000 0.993 193 S CB -0.928 62.264 63.200 -0.014 0.000 0.859 193 S HN 0.142 8.600 8.310 0.268 0.014 0.453 194 A N 1.520 124.294 122.820 -0.077 0.000 1.877 194 A HA -0.226 nan 4.320 nan 0.000 0.216 194 A C 2.099 179.575 177.584 -0.180 0.000 1.186 194 A CA 2.848 54.823 52.037 -0.102 0.000 0.620 194 A CB -0.814 18.166 19.000 -0.034 0.000 0.822 194 A HN -0.022 8.130 8.150 0.004 0.000 0.443 195 L N -2.099 119.055 121.223 -0.115 0.000 2.012 195 L HA -0.509 nan 4.340 nan 0.000 0.210 195 L C 2.460 179.181 176.870 -0.248 0.000 1.073 195 L CA 3.200 57.955 54.840 -0.141 0.000 0.748 195 L CB -0.439 41.666 42.059 0.076 0.000 0.891 195 L HN 0.456 8.674 8.230 -0.020 0.000 0.431 196 S N -0.932 114.587 115.700 -0.301 0.000 2.359 196 S HA -0.393 nan 4.470 nan 0.000 0.224 196 S C 2.123 176.552 174.600 -0.286 0.000 1.035 196 S CA 3.888 61.877 58.200 -0.353 0.000 1.018 196 S CB -0.583 62.246 63.200 -0.618 0.000 0.876 196 S HN -0.052 8.055 8.310 -0.338 0.000 0.448 197 K N 1.454 121.683 120.400 -0.284 0.000 2.026 197 K HA -0.391 nan 4.320 nan 0.000 0.208 197 K C 2.406 178.853 176.600 -0.256 0.000 1.048 197 K CA 3.307 59.456 56.287 -0.231 0.000 0.929 197 K CB -0.130 32.253 32.500 -0.194 0.000 0.713 197 K HN -0.078 7.995 8.250 -0.294 0.000 0.439 198 Q N -1.622 117.936 119.800 -0.404 0.000 2.167 198 Q HA -0.251 nan 4.340 nan 0.000 0.202 198 Q C 2.917 178.607 176.000 -0.517 0.000 0.970 198 Q CA 2.368 57.794 55.803 -0.628 0.000 0.855 198 Q CB -0.347 27.589 28.738 -1.337 0.000 0.911 198 Q HN -0.247 7.773 8.270 -0.417 0.000 0.438 199 I N 0.507 120.853 120.570 -0.373 0.000 2.315 199 I HA -0.536 nan 4.170 nan 0.000 0.248 199 I C 2.030 178.182 176.117 0.058 0.000 1.117 199 I CA 3.835 65.098 61.300 -0.062 0.000 1.404 199 I CB -0.334 37.666 38.000 -0.000 0.000 1.071 199 I HN 0.427 8.390 8.210 -0.412 0.000 0.419 200 Q N -0.688 119.092 119.800 -0.033 0.000 2.079 200 Q HA -0.321 nan 4.340 nan 0.000 0.200 200 Q C 2.593 178.597 176.000 0.006 0.000 0.974 200 Q CA 3.142 58.939 55.803 -0.010 0.000 0.840 200 Q CB 0.065 28.764 28.738 -0.066 0.000 0.898 200 Q HN -0.583 7.620 8.270 -0.111 0.000 0.430 201 I N -0.691 119.861 120.570 -0.030 0.000 2.179 201 I HA -0.481 nan 4.170 nan 0.000 0.242 201 I C 1.926 178.082 176.117 0.064 0.000 1.088 201 I CA 3.278 64.576 61.300 -0.004 0.000 1.357 201 I CB -0.034 37.942 38.000 -0.040 0.000 1.051 201 I HN -0.069 8.090 8.210 -0.085 0.000 0.409 202 A N -0.633 122.254 122.820 0.113 0.000 1.986 202 A HA -0.374 nan 4.320 nan 0.000 0.220 202 A C 1.749 179.474 177.584 0.234 0.000 1.171 202 A CA 3.478 55.634 52.037 0.200 0.000 0.640 202 A CB -1.010 18.149 19.000 0.265 0.000 0.811 202 A HN 0.617 8.687 8.150 0.060 0.116 0.451 203 S N -3.673 112.181 115.700 0.257 0.000 2.481 203 S HA -0.156 nan 4.470 nan 0.000 0.231 203 S C 1.363 176.016 174.600 0.089 0.000 0.996 203 S CA 2.609 60.933 58.200 0.207 0.000 0.942 203 S CB 0.053 63.294 63.200 0.068 0.000 0.768 203 S HN -0.388 7.924 8.310 0.218 0.129 0.520 204 T N -4.310 110.288 114.554 0.074 0.000 3.054 204 T HA 0.190 nan 4.350 nan 0.000 0.255 204 T C 0.128 174.857 174.700 0.049 0.000 1.035 204 T CA -0.343 61.781 62.100 0.041 0.000 0.941 204 T CB 0.316 69.196 68.868 0.021 0.000 1.026 204 T HN 0.055 8.178 8.240 0.085 0.168 0.533 205 N N 2.203 120.948 118.700 0.074 0.000 2.536 205 N HA 0.243 nan 4.740 nan 0.000 0.286 205 N C -1.014 174.541 175.510 0.074 0.000 1.577 205 N CA -0.052 53.037 53.050 0.066 0.000 0.883 205 N CB 0.676 39.205 38.487 0.070 0.000 1.390 205 N HN -0.331 7.906 8.380 0.104 0.205 0.491 206 N N -1.272 117.475 118.700 0.079 0.000 2.721 206 N HA -0.371 nan 4.740 nan 0.000 0.249 206 N C 0.275 175.835 175.510 0.083 0.000 1.072 206 N CA 0.914 54.009 53.050 0.076 0.000 0.710 206 N CB -1.486 37.028 38.487 0.045 0.000 0.993 206 N HN 0.358 8.784 8.380 0.077 0.000 0.547 207 G N -5.266 103.611 108.800 0.129 0.000 2.159 207 G HA2 -0.617 nan 3.960 nan 0.000 0.256 207 G HA3 -0.617 nan 3.960 nan 0.000 0.256 207 G C -1.488 173.430 174.900 0.031 0.000 0.977 207 G CA 0.306 45.456 45.100 0.083 0.000 0.652 207 G HN 0.582 8.864 8.290 0.170 0.109 0.531 208 Q N 0.042 119.885 119.800 0.072 0.000 2.257 208 Q HA 0.404 nan 4.340 nan 0.000 0.255 208 Q C -0.478 175.657 176.000 0.225 0.000 0.920 208 Q CA -1.213 54.629 55.803 0.065 0.000 0.927 208 Q CB 1.446 30.208 28.738 0.039 0.000 1.229 208 Q HN -0.528 7.615 8.270 0.087 0.178 0.433 209 F N 2.696 122.631 119.950 -0.025 0.000 2.496 209 F HA -0.071 nan 4.527 nan 0.000 0.344 209 F C 0.010 175.803 175.800 -0.012 0.000 1.155 209 F CA -0.884 57.104 58.000 -0.020 0.000 1.302 209 F CB 0.578 39.564 39.000 -0.023 0.000 1.159 209 F HN 0.459 8.720 8.300 0.104 0.102 0.595 210 E N 2.122 122.412 120.200 0.150 0.000 2.250 210 E HA -0.068 nan 4.350 nan 0.000 0.192 210 E C -0.259 176.387 176.600 0.077 0.000 0.986 210 E CA 1.181 57.629 56.400 0.080 0.000 0.849 210 E CB 1.111 30.828 29.700 0.028 0.000 0.797 210 E HN 0.351 9.029 8.360 0.081 -0.269 0.482 211 S N 0.232 115.985 115.700 0.088 0.000 2.614 211 S HA 0.356 nan 4.470 nan 0.000 0.288 211 S C -2.588 172.104 174.600 0.155 0.000 1.137 211 S CA -1.726 56.521 58.200 0.079 0.000 0.992 211 S CB 2.083 65.296 63.200 0.023 0.000 1.026 211 S HN -0.464 8.216 8.310 0.066 -0.330 0.486 212 P HA 0.114 nan 4.420 nan 0.000 0.269 212 P C -1.602 175.805 177.300 0.178 0.000 1.217 212 P CA -0.210 63.013 63.100 0.205 0.000 0.783 212 P CB 0.517 32.275 31.700 0.096 0.000 0.898 213 V N 2.675 122.721 119.914 0.221 0.000 2.444 213 V HA 0.220 nan 4.120 nan 0.000 0.294 213 V C -0.868 175.288 176.094 0.103 0.000 1.022 213 V CA -0.635 61.753 62.300 0.147 0.000 0.850 213 V CB 2.508 34.441 31.823 0.183 0.000 0.992 213 V HN 0.477 8.837 8.190 0.284 0.000 0.426 214 V N 7.696 127.648 119.914 0.064 0.000 2.385 214 V HA 0.562 nan 4.120 nan 0.000 0.269 214 V C -0.783 175.328 176.094 0.029 0.000 1.043 214 V CA -0.598 61.724 62.300 0.038 0.000 0.906 214 V CB -0.870 30.968 31.823 0.025 0.000 0.995 214 V HN 0.421 8.646 8.190 0.059 0.000 0.467 215 L N 6.808 128.040 121.223 0.014 0.000 2.303 215 L HA 0.689 nan 4.340 nan 0.000 0.266 215 L C -1.267 175.587 176.870 -0.026 0.000 1.011 215 L CA -2.101 52.735 54.840 -0.007 0.000 0.818 215 L CB 4.129 46.178 42.059 -0.017 0.000 1.326 215 L HN 0.824 8.954 8.230 0.010 0.106 0.435 216 I N 0.299 120.844 120.570 -0.043 0.000 2.404 216 I HA 0.211 nan 4.170 nan 0.000 0.293 216 I C -1.496 174.574 176.117 -0.078 0.000 0.992 216 I CA -0.531 60.742 61.300 -0.046 0.000 1.149 216 I CB 1.304 39.285 38.000 -0.032 0.000 1.315 216 I HN -0.205 7.973 8.210 -0.053 0.000 0.446 217 N N 6.211 124.868 118.700 -0.072 0.000 2.448 217 N HA 0.109 nan 4.740 nan 0.000 0.274 217 N C 0.846 176.306 175.510 -0.083 0.000 1.239 217 N CA -1.613 51.374 53.050 -0.104 0.000 0.982 217 N CB 1.036 39.472 38.487 -0.084 0.000 1.199 217 N HN 0.289 8.638 8.380 -0.051 0.000 0.576 218 A N -2.044 120.719 122.820 -0.095 0.000 2.186 218 A HA -0.114 nan 4.320 nan 0.000 0.219 218 A C 0.362 177.949 177.584 0.006 0.000 1.159 218 A CA 2.539 54.563 52.037 -0.023 0.000 0.680 218 A CB -0.686 18.317 19.000 0.004 0.000 0.787 218 A HN 0.478 8.544 8.150 -0.141 0.000 0.467 219 Q N -4.311 115.483 119.800 -0.011 0.000 2.220 219 Q HA 0.118 nan 4.340 nan 0.000 0.205 219 Q C 0.127 176.124 176.000 -0.004 0.000 0.865 219 Q CA -0.952 54.849 55.803 -0.002 0.000 0.960 219 Q CB 0.335 29.069 28.738 -0.006 0.000 1.097 219 Q HN -0.629 7.797 8.270 -0.028 -0.173 0.493 220 N N -2.457 116.238 118.700 -0.009 0.000 2.965 220 N HA -0.351 nan 4.740 nan 0.000 0.232 220 N C -1.018 174.484 175.510 -0.013 0.000 0.913 220 N CA 1.788 54.833 53.050 -0.008 0.000 0.981 220 N CB -0.177 38.311 38.487 0.000 0.000 1.077 220 N HN 0.403 8.583 8.380 -0.014 0.192 0.589 221 Q N -1.068 118.722 119.800 -0.017 0.000 2.288 221 Q HA 0.126 nan 4.340 nan 0.000 0.254 221 Q C -0.898 175.089 176.000 -0.020 0.000 0.932 221 Q CA -0.881 54.913 55.803 -0.016 0.000 0.902 221 Q CB 0.977 29.706 28.738 -0.016 0.000 1.203 221 Q HN -0.343 8.077 8.270 -0.019 -0.161 0.415 222 R N 3.780 124.271 120.500 -0.015 0.000 2.421 222 R HA 0.119 nan 4.340 nan 0.000 0.305 222 R C -0.215 176.076 176.300 -0.015 0.000 1.039 222 R CA 1.026 57.118 56.100 -0.013 0.000 1.003 222 R CB 0.010 30.306 30.300 -0.007 0.000 0.959 222 R HN 0.337 8.600 8.270 -0.012 0.000 0.427 223 V N 2.610 122.514 119.914 -0.017 0.000 2.628 223 V HA 0.477 nan 4.120 nan 0.000 0.306 223 V C -1.369 174.720 176.094 -0.009 0.000 1.045 223 V CA -2.238 60.051 62.300 -0.019 0.000 0.905 223 V CB 3.340 35.144 31.823 -0.031 0.000 0.997 223 V HN 0.792 8.856 8.190 -0.018 0.115 0.436 224 T N 5.135 119.682 114.554 -0.012 0.000 2.749 224 T HA 0.540 nan 4.350 nan 0.000 0.287 224 T C -0.691 173.996 174.700 -0.021 0.000 0.970 224 T CA -0.316 61.783 62.100 -0.001 0.000 0.980 224 T CB 0.081 68.948 68.868 -0.002 0.000 0.924 224 T HN 0.191 8.419 8.240 -0.020 0.000 0.456 225 I N 8.026 128.598 120.570 0.002 0.000 2.336 225 I HA 0.276 nan 4.170 nan 0.000 0.292 225 I C 0.480 176.494 176.117 -0.172 0.000 0.991 225 I CA -2.217 59.042 61.300 -0.068 0.000 1.227 225 I CB 0.526 38.551 38.000 0.043 0.000 1.366 225 I HN 1.023 9.146 8.210 0.053 0.119 0.466 226 T N 1.054 115.335 114.554 -0.454 0.000 3.016 226 T HA 0.269 nan 4.350 nan 0.000 0.271 226 T C -1.067 173.045 174.700 -0.980 0.000 0.968 226 T CA -0.144 61.642 62.100 -0.524 0.000 0.891 226 T CB 1.322 70.063 68.868 -0.210 0.000 1.149 226 T HN 0.574 8.579 8.240 -0.392 0.000 0.524 227 N N -1.792 116.198 118.700 -1.185 0.000 3.106 227 N HA 0.306 nan 4.740 nan 0.000 0.253 227 N C 0.369 175.497 175.510 -0.638 0.000 1.506 227 N CA -0.770 51.776 53.050 -0.840 0.000 0.876 227 N CB 1.355 39.621 38.487 -0.368 0.000 1.452 227 N HN -0.778 6.987 8.380 -1.025 0.000 0.542 228 V N -8.693 111.009 119.914 -0.353 0.000 3.573 228 V HA 0.185 nan 4.120 nan 0.000 0.270 228 V C -0.072 175.881 176.094 -0.235 0.000 1.221 228 V CA 1.640 63.752 62.300 -0.314 0.000 1.163 228 V CB -1.183 30.253 31.823 -0.644 0.000 0.847 228 V HN 0.200 8.215 8.190 -0.291 0.000 0.468 229 D N 0.914 121.197 120.400 -0.195 0.000 2.339 229 D HA 0.067 nan 4.640 nan 0.000 0.217 229 D C 0.172 176.408 176.300 -0.107 0.000 1.050 229 D CA 0.033 53.960 54.000 -0.122 0.000 0.856 229 D CB 0.045 40.787 40.800 -0.097 0.000 0.922 229 D HN 0.236 8.742 8.370 -0.226 -0.272 0.518 230 A N 0.031 122.768 122.820 -0.139 0.000 2.445 230 A HA 0.031 nan 4.320 nan 0.000 0.242 230 A C 1.233 178.787 177.584 -0.050 0.000 1.075 230 A CA -0.086 51.890 52.037 -0.103 0.000 0.777 230 A CB 0.870 19.792 19.000 -0.131 0.000 1.013 230 A HN -0.711 7.331 8.150 -0.195 -0.009 0.493 231 G N 1.943 110.722 108.800 -0.034 0.000 2.432 231 G HA2 -0.229 nan 3.960 nan 0.000 0.219 231 G HA3 -0.229 nan 3.960 nan 0.000 0.219 231 G C 0.930 175.842 174.900 0.019 0.000 1.135 231 G CA 2.078 47.172 45.100 -0.009 0.000 0.767 231 G HN 0.436 8.700 8.290 -0.043 0.000 0.550 232 V N 0.431 120.359 119.914 0.024 0.000 2.469 232 V HA -0.233 nan 4.120 nan 0.000 0.251 232 V C 0.862 177.030 176.094 0.123 0.000 1.064 232 V CA 2.617 64.966 62.300 0.081 0.000 1.066 232 V CB -0.114 31.767 31.823 0.096 0.000 0.667 232 V HN -0.199 7.959 8.190 0.002 0.033 0.461 233 V N -2.204 117.759 119.914 0.081 0.000 2.500 233 V HA -0.158 nan 4.120 nan 0.000 0.243 233 V C 2.036 178.162 176.094 0.052 0.000 1.039 233 V CA 3.384 65.728 62.300 0.073 0.000 1.053 233 V CB -0.481 31.356 31.823 0.023 0.000 0.695 233 V HN -0.341 7.747 8.190 0.043 0.128 0.463 234 T N -3.524 111.047 114.554 0.028 0.000 2.904 234 T HA -0.125 nan 4.350 nan 0.000 0.267 234 T C 1.366 176.097 174.700 0.052 0.000 1.059 234 T CA 2.727 64.845 62.100 0.031 0.000 1.137 234 T CB 0.373 69.248 68.868 0.011 0.000 0.879 234 T HN -0.166 8.081 8.240 0.011 0.000 0.467 235 S N -1.256 114.481 115.700 0.062 0.000 2.960 235 S HA 0.237 nan 4.470 nan 0.000 0.256 235 S C -0.922 173.740 174.600 0.103 0.000 1.017 235 S CA 0.334 58.577 58.200 0.071 0.000 1.144 235 S CB 1.478 64.712 63.200 0.056 0.000 1.109 235 S HN 0.138 8.485 8.310 0.061 0.000 0.638 236 N N 2.219 120.997 118.700 0.131 0.000 3.225 236 N HA 0.113 nan 4.740 nan 0.000 0.250 236 N C -1.241 174.407 175.510 0.231 0.000 0.980 236 N CA 0.884 54.056 53.050 0.203 0.000 1.117 236 N CB 1.854 40.474 38.487 0.220 0.000 1.488 236 N HN -0.777 7.675 8.380 0.121 0.000 0.833 237 I N 1.547 122.254 120.570 0.229 0.000 2.683 237 I HA -0.235 nan 4.170 nan 0.000 0.286 237 I C -0.965 175.168 176.117 0.027 0.000 1.175 237 I CA 1.145 62.490 61.300 0.076 0.000 1.429 237 I CB 0.666 38.726 38.000 0.101 0.000 1.371 237 I HN -0.061 8.289 8.210 0.233 0.000 0.569 238 A N 8.418 131.211 122.820 -0.045 0.000 2.419 238 A HA 0.329 nan 4.320 nan 0.000 0.233 238 A C -1.309 176.277 177.584 0.004 0.000 1.217 238 A CA 0.108 52.138 52.037 -0.011 0.000 0.944 238 A CB 1.983 20.965 19.000 -0.030 0.000 1.025 238 A HN 1.003 8.938 8.150 -0.172 0.112 0.524 239 L N -2.699 118.552 121.223 0.046 0.000 2.506 239 L HA 0.302 nan 4.340 nan 0.000 0.257 239 L C -1.900 175.133 176.870 0.271 0.000 0.964 239 L CA -0.797 54.126 54.840 0.138 0.000 0.836 239 L CB 4.207 46.345 42.059 0.131 0.000 1.384 239 L HN -0.777 7.471 8.230 0.030 0.000 0.410 240 L N 0.719 122.025 121.223 0.137 0.000 2.333 240 L HA 0.507 nan 4.340 nan 0.000 0.280 240 L C -1.584 175.194 176.870 -0.155 0.000 1.004 240 L CA -1.579 53.231 54.840 -0.049 0.000 0.820 240 L CB 2.324 44.343 42.059 -0.066 0.000 1.247 240 L HN 0.643 8.930 8.230 0.095 0.000 0.416 241 L N 4.382 125.251 121.223 -0.589 0.000 2.410 241 L HA -0.128 nan 4.340 nan 0.000 0.273 241 L C -1.404 175.262 176.870 -0.340 0.000 1.144 241 L CA 0.009 54.498 54.840 -0.585 0.000 0.863 241 L CB 0.803 42.201 42.059 -1.102 0.000 1.140 241 L HN -0.316 7.306 8.230 -1.014 0.000 0.463 242 N N 3.688 122.264 118.700 -0.206 0.000 2.458 242 N HA -0.100 nan 4.740 nan 0.000 0.258 242 N C 1.595 177.009 175.510 -0.159 0.000 1.219 242 N CA 0.730 53.689 53.050 -0.152 0.000 0.902 242 N CB 0.975 39.397 38.487 -0.109 0.000 1.076 242 N HN 0.131 8.409 8.380 -0.169 0.000 0.455 243 R N 6.335 126.753 120.500 -0.137 0.000 2.170 243 R HA -0.374 nan 4.340 nan 0.000 0.242 243 R C 0.272 176.514 176.300 -0.097 0.000 1.145 243 R CA 2.840 58.867 56.100 -0.121 0.000 0.984 243 R CB -0.630 29.611 30.300 -0.097 0.000 0.869 243 R HN 0.373 8.904 8.270 -0.126 -0.337 0.455 244 N N -2.485 116.163 118.700 -0.087 0.000 2.550 244 N HA -0.020 nan 4.740 nan 0.000 0.186 244 N C -0.013 175.455 175.510 -0.071 0.000 1.110 244 N CA 1.408 54.416 53.050 -0.069 0.000 0.912 244 N CB -0.267 38.183 38.487 -0.061 0.000 0.968 244 N HN 0.053 8.362 8.380 -0.089 0.017 0.448 245 N N -1.440 117.205 118.700 -0.092 0.000 2.356 245 N HA 0.024 nan 4.740 nan 0.000 0.178 245 N C -0.501 174.963 175.510 -0.076 0.000 1.075 245 N CA 0.814 53.812 53.050 -0.087 0.000 0.889 245 N CB 0.736 39.153 38.487 -0.117 0.000 0.999 245 N HN 0.024 8.162 8.380 -0.111 0.175 0.464 246 M N 0.661 120.202 119.600 -0.097 0.000 2.245 246 M HA -0.070 nan 4.480 nan 0.000 0.344 246 M C -0.772 175.498 176.300 -0.050 0.000 1.170 246 M CA 0.480 55.735 55.300 -0.075 0.000 1.135 246 M CB 0.397 32.937 32.600 -0.100 0.000 1.574 246 M HN -0.788 7.337 8.290 -0.121 0.093 0.452 247 A N 0.000 122.802 122.820 -0.030 0.000 2.254 247 A HA 0.000 nan 4.320 nan 0.000 0.244 247 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 247 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 247 A HN 0.000 8.137 8.150 -0.022 0.000 0.486