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 1h48_1_A DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.661 176.600 0.101 0.000 1.382 0 E CA 0.000 56.447 56.400 0.079 0.000 0.976 0 E CB 0.000 29.758 29.700 0.096 0.000 0.812 1 M N 3.289 122.939 119.600 0.083 0.000 2.311 1 M HA 0.546 5.026 4.480 -0.000 0.000 0.325 1 M C -0.782 175.557 176.300 0.065 0.000 1.061 1 M CA -0.438 54.910 55.300 0.079 0.000 0.957 1 M CB 1.907 34.542 32.600 0.059 0.000 1.646 1 M HN 0.298 nan 8.290 nan 0.000 0.434 2 R N 3.595 124.124 120.500 0.049 0.000 2.575 2 R HA 0.680 5.020 4.340 -0.000 0.000 0.293 2 R C -1.062 175.234 176.300 -0.007 0.000 0.983 2 R CA -0.762 55.344 56.100 0.010 0.000 0.887 2 R CB 2.295 32.573 30.300 -0.037 0.000 1.184 2 R HN 0.748 nan 8.270 nan 0.000 0.445 3 I N -1.324 119.247 120.570 0.002 0.000 2.607 3 I HA 0.898 5.068 4.170 -0.000 0.000 0.305 3 I C -0.110 176.016 176.117 0.014 0.000 0.995 3 I CA -0.691 60.616 61.300 0.012 0.000 1.148 3 I CB 2.255 40.271 38.000 0.027 0.000 1.323 3 I HN 0.603 nan 8.210 nan 0.000 0.461 4 G N 2.682 111.502 108.800 0.033 0.000 2.660 4 G HA2 0.477 4.437 3.960 -0.000 0.000 0.294 4 G HA3 0.477 4.437 3.960 -0.000 0.000 0.294 4 G C -2.097 172.869 174.900 0.111 0.000 1.369 4 G CA -0.440 44.693 45.100 0.055 0.000 0.912 4 G HN 0.945 nan 8.290 nan 0.000 0.479 5 H N -0.441 118.643 119.070 0.024 0.000 2.856 5 H HA 0.695 5.251 4.556 -0.000 0.000 0.355 5 H C -0.794 174.574 175.328 0.067 0.000 1.079 5 H CA -0.159 55.915 56.048 0.044 0.000 1.240 5 H CB 1.853 31.638 29.762 0.038 0.000 1.701 5 H HN 0.928 nan 8.280 nan 0.000 0.527 6 G N 2.751 111.249 108.800 -0.503 0.000 2.574 6 G HA2 0.531 4.491 3.960 -0.000 0.000 0.299 6 G HA3 0.531 4.491 3.960 -0.000 0.000 0.299 6 G C -2.193 172.556 174.900 -0.251 0.000 1.298 6 G CA -0.719 44.249 45.100 -0.220 0.000 0.952 6 G HN 0.423 nan 8.290 nan 0.000 0.477 7 F N 0.835 120.701 119.950 -0.140 0.000 2.622 7 F HA 0.600 5.127 4.527 -0.000 0.000 0.318 7 F C -1.925 173.883 175.800 0.013 0.000 1.135 7 F CA -0.702 57.269 58.000 -0.049 0.000 1.015 7 F CB 2.516 41.564 39.000 0.080 0.000 1.275 7 F HN 0.544 nan 8.300 nan 0.000 0.457 8 D N 3.365 123.401 120.400 -0.605 0.000 2.602 8 D HA 0.756 5.396 4.640 -0.000 0.000 0.236 8 D C -1.825 174.174 176.300 -0.502 0.000 1.209 8 D CA -0.217 53.570 54.000 -0.356 0.000 0.831 8 D CB 2.978 43.744 40.800 -0.058 0.000 1.478 8 D HN 0.374 nan 8.370 nan 0.000 0.438 9 V N 2.647 122.365 119.914 -0.326 0.000 2.733 9 V HA 0.438 4.558 4.120 -0.000 0.000 0.306 9 V C -0.962 174.887 176.094 -0.409 0.000 1.084 9 V CA -0.710 61.432 62.300 -0.264 0.000 0.905 9 V CB 2.164 33.880 31.823 -0.178 0.000 1.010 9 V HN 0.595 nan 8.190 nan 0.000 0.424 10 H N 1.956 120.935 119.070 -0.152 0.000 2.690 10 H HA 0.731 5.287 4.556 -0.000 0.000 0.368 10 H C -0.042 175.150 175.328 -0.226 0.000 1.150 10 H CA -0.304 55.652 56.048 -0.153 0.000 1.174 10 H CB 2.455 32.135 29.762 -0.135 0.000 1.684 10 H HN 0.813 nan 8.280 nan 0.000 0.538 11 A N 2.604 125.387 122.820 -0.062 0.000 2.340 11 A HA 0.398 4.718 4.320 -0.000 0.000 0.268 11 A C -0.542 177.010 177.584 -0.054 0.000 1.100 11 A CA -0.365 51.620 52.037 -0.086 0.000 0.803 11 A CB -0.042 18.944 19.000 -0.023 0.000 1.043 11 A HN 0.411 nan 8.150 nan 0.000 0.488 12 F N 0.903 120.918 119.950 0.108 0.000 2.459 12 F HA 0.501 5.028 4.527 -0.000 0.000 0.346 12 F C 1.221 177.069 175.800 0.080 0.000 1.128 12 F CA 1.058 59.125 58.000 0.112 0.000 1.268 12 F CB 1.034 40.124 39.000 0.150 0.000 1.161 12 F HN 0.804 nan 8.300 nan 0.000 0.583 13 G N 0.090 109.070 108.800 0.300 0.000 2.411 13 G HA2 0.551 4.511 3.960 -0.000 0.000 0.295 13 G HA3 0.551 4.511 3.960 -0.000 0.000 0.295 13 G C -0.502 174.469 174.900 0.119 0.000 1.542 13 G CA 0.162 45.361 45.100 0.165 0.000 0.814 13 G HN 1.208 nan 8.290 nan 0.000 0.557 14 G N -0.185 108.657 108.800 0.071 0.000 2.569 14 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.259 14 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.259 14 G C -0.089 174.830 174.900 0.032 0.000 1.263 14 G CA 0.470 45.597 45.100 0.045 0.000 0.928 14 G HN 0.921 nan 8.290 nan 0.000 0.572 15 E N 0.200 120.413 120.200 0.023 0.000 2.207 15 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 15 E C 0.971 177.584 176.600 0.023 0.000 0.927 15 E CA -0.196 56.205 56.400 0.003 0.000 0.799 15 E CB 1.398 31.095 29.700 -0.006 0.000 1.172 15 E HN 0.890 nan 8.360 nan 0.000 0.404 16 G N 2.429 111.237 108.800 0.012 0.000 2.712 16 G HA2 0.163 4.123 3.960 -0.000 0.000 0.258 16 G HA3 0.163 4.123 3.960 -0.000 0.000 0.258 16 G C -2.083 172.835 174.900 0.030 0.000 1.241 16 G CA -0.582 44.547 45.100 0.049 0.000 0.923 16 G HN 0.344 nan 8.290 nan 0.000 0.548 17 P HA 0.367 nan 4.420 nan 0.000 0.279 17 P C -0.061 177.275 177.300 0.060 0.000 1.276 17 P CA -0.446 62.686 63.100 0.053 0.000 0.801 17 P CB 1.140 32.852 31.700 0.021 0.000 1.127 18 I N -2.368 118.242 120.570 0.067 0.000 2.577 18 I HA 0.548 4.718 4.170 -0.000 0.000 0.305 18 I C -0.589 175.508 176.117 -0.034 0.000 0.986 18 I CA -1.243 60.080 61.300 0.039 0.000 1.189 18 I CB 1.043 39.095 38.000 0.087 0.000 1.355 18 I HN -0.008 nan 8.210 nan 0.000 0.476 19 I N 5.973 126.504 120.570 -0.066 0.000 2.355 19 I HA 0.435 4.604 4.170 -0.000 0.000 0.288 19 I C -0.424 175.624 176.117 -0.114 0.000 0.999 19 I CA -0.192 61.054 61.300 -0.090 0.000 1.163 19 I CB 1.343 39.282 38.000 -0.102 0.000 1.316 19 I HN 0.379 nan 8.210 nan 0.000 0.454 20 I N 5.157 125.672 120.570 -0.092 0.000 2.499 20 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 20 I C 0.952 177.048 176.117 -0.036 0.000 1.048 20 I CA -0.623 60.624 61.300 -0.088 0.000 1.062 20 I CB 1.297 39.247 38.000 -0.083 0.000 1.238 20 I HN 0.768 nan 8.210 nan 0.000 0.426 21 G N 4.440 113.217 108.800 -0.039 0.000 2.225 21 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.267 21 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.267 21 G C 1.051 176.014 174.900 0.106 0.000 1.024 21 G CA 0.808 45.921 45.100 0.023 0.000 0.784 21 G HN 1.740 nan 8.290 nan 0.000 0.507 22 G N -3.263 105.539 108.800 0.003 0.000 2.179 22 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.260 22 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.260 22 G C 0.392 175.335 174.900 0.072 0.000 0.977 22 G CA 0.596 45.644 45.100 -0.087 0.000 0.641 22 G HN 1.690 nan 8.290 nan 0.000 0.533 23 V N 1.333 121.348 119.914 0.168 0.000 2.427 23 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 23 V C 0.955 177.049 176.094 0.001 0.000 1.034 23 V CA -0.825 61.581 62.300 0.176 0.000 0.893 23 V CB 1.656 33.550 31.823 0.118 0.000 0.982 23 V HN 0.428 nan 8.190 nan 0.000 0.452 24 R N 5.077 125.580 120.500 0.006 0.000 2.288 24 R HA 0.405 4.745 4.340 -0.000 0.000 0.330 24 R C -0.965 175.260 176.300 -0.124 0.000 1.069 24 R CA -0.073 56.001 56.100 -0.043 0.000 0.941 24 R CB 0.086 30.381 30.300 -0.007 0.000 0.998 24 R HN 0.690 nan 8.270 nan 0.000 0.452 25 I N 7.744 128.208 120.570 -0.176 0.000 2.378 25 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 25 I C -1.935 174.144 176.117 -0.063 0.000 0.992 25 I CA -2.761 58.371 61.300 -0.280 0.000 1.154 25 I CB 2.073 39.830 38.000 -0.404 0.000 1.315 25 I HN 0.493 nan 8.210 nan 0.000 0.448 26 P HA 0.105 nan 4.420 nan 0.000 0.271 26 P C -1.434 175.972 177.300 0.177 0.000 1.216 26 P CA 0.277 63.422 63.100 0.075 0.000 0.771 26 P CB 0.745 32.488 31.700 0.072 0.000 0.864 27 Y N 0.809 121.089 120.300 -0.034 0.000 2.604 27 Y HA 0.074 4.624 4.550 -0.000 0.000 0.331 27 Y C 1.366 177.222 175.900 -0.074 0.000 1.158 27 Y CA -1.011 57.053 58.100 -0.060 0.000 1.056 27 Y CB 1.523 39.941 38.460 -0.070 0.000 1.330 27 Y HN 0.492 nan 8.280 nan 0.000 0.457 28 E N 1.392 121.145 120.200 -0.746 0.000 2.204 28 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 28 E C -0.538 175.797 176.600 -0.442 0.000 0.990 28 E CA 1.131 57.198 56.400 -0.555 0.000 0.821 28 E CB 0.315 29.642 29.700 -0.621 0.000 0.750 28 E HN 0.407 nan 8.360 nan 0.000 0.477 29 K N 0.237 120.320 120.400 -0.530 0.000 2.340 29 K HA 0.529 4.849 4.320 -0.000 0.000 0.244 29 K C -0.137 176.548 176.600 0.141 0.000 0.973 29 K CA -0.559 55.634 56.287 -0.157 0.000 0.828 29 K CB 2.140 34.501 32.500 -0.231 0.000 1.226 29 K HN 0.081 nan 8.250 nan 0.000 0.437 30 G N 0.698 109.602 108.800 0.173 0.000 2.557 30 G HA2 0.570 4.530 3.960 -0.000 0.000 0.302 30 G HA3 0.570 4.530 3.960 -0.000 0.000 0.302 30 G C -0.973 174.118 174.900 0.319 0.000 1.311 30 G CA -0.823 44.404 45.100 0.211 0.000 1.030 30 G HN 0.341 nan 8.290 nan 0.000 0.509 31 L N 0.383 121.712 121.223 0.178 0.000 2.305 31 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 31 L C -0.160 176.740 176.870 0.051 0.000 1.013 31 L CA -0.567 54.333 54.840 0.099 0.000 0.819 31 L CB 1.730 43.770 42.059 -0.032 0.000 1.227 31 L HN 0.244 nan 8.230 nan 0.000 0.417 32 L N 4.239 125.515 121.223 0.089 0.000 2.477 32 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 32 L C 0.315 177.266 176.870 0.135 0.000 1.157 32 L CA 0.203 55.100 54.840 0.096 0.000 0.889 32 L CB 0.411 42.530 42.059 0.100 0.000 1.158 32 L HN 0.764 nan 8.230 nan 0.000 0.473 33 A N 1.661 124.540 122.820 0.100 0.000 2.605 33 A HA 0.226 4.546 4.320 -0.000 0.000 0.294 33 A C 0.312 177.984 177.584 0.146 0.000 1.062 33 A CA -0.627 51.497 52.037 0.145 0.000 0.682 33 A CB 0.778 19.754 19.000 -0.040 0.000 1.278 33 A HN 0.803 nan 8.150 nan 0.000 0.410 34 H N 1.193 120.330 119.070 0.111 0.000 2.319 34 H HA -0.102 4.454 4.556 0.000 0.000 0.299 34 H C 1.471 176.848 175.328 0.080 0.000 1.092 34 H CA 2.486 58.589 56.048 0.092 0.000 1.302 34 H CB 0.271 30.096 29.762 0.106 0.000 1.373 34 H HN 0.827 nan 8.280 nan 0.000 0.497 35 S N 0.485 116.205 115.700 0.034 0.000 2.481 35 S HA -0.057 4.413 4.470 -0.000 0.000 0.267 35 S C 1.228 175.799 174.600 -0.048 0.000 1.174 35 S CA -0.041 58.142 58.200 -0.027 0.000 1.027 35 S CB 0.388 63.646 63.200 0.098 0.000 1.117 35 S HN 0.492 nan 8.310 nan 0.000 0.495 36 D N -1.155 119.209 120.400 -0.060 0.000 2.371 36 D HA 0.162 4.802 4.640 -0.000 0.000 0.221 36 D C 1.336 177.530 176.300 -0.178 0.000 0.986 36 D CA 0.886 54.825 54.000 -0.102 0.000 0.899 36 D CB -0.980 39.758 40.800 -0.103 0.000 0.902 36 D HN 1.244 nan 8.370 nan 0.000 0.530 37 G N 0.195 108.834 108.800 -0.269 0.000 2.141 37 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 37 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 37 G C -0.174 174.324 174.900 -0.671 0.000 0.982 37 G CA 0.056 44.808 45.100 -0.580 0.000 0.662 37 G HN 0.509 nan 8.290 nan 0.000 0.527 38 D N 1.279 121.309 120.400 -0.618 0.000 2.398 38 D HA 0.326 4.966 4.640 -0.000 0.000 0.250 38 D C 1.993 177.877 176.300 -0.694 0.000 1.287 38 D CA 0.441 54.122 54.000 -0.532 0.000 0.992 38 D CB 0.595 41.181 40.800 -0.356 0.000 1.071 38 D HN 0.233 nan 8.370 nan 0.000 0.514 39 V N 3.543 123.217 119.914 -0.399 0.000 2.407 39 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 39 V C 2.544 178.547 176.094 -0.152 0.000 1.055 39 V CA 1.721 63.916 62.300 -0.174 0.000 1.049 39 V CB -1.074 30.710 31.823 -0.066 0.000 0.662 39 V HN 0.533 nan 8.190 nan 0.000 0.455 40 A N 0.553 123.282 122.820 -0.153 0.000 1.873 40 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 40 A C 2.256 179.796 177.584 -0.073 0.000 1.186 40 A CA 1.869 53.847 52.037 -0.100 0.000 0.616 40 A CB -0.558 18.395 19.000 -0.079 0.000 0.823 40 A HN 0.512 nan 8.150 nan 0.000 0.442 41 L N -1.490 119.677 121.223 -0.094 0.000 2.156 41 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 41 L C 2.500 179.423 176.870 0.090 0.000 1.095 41 L CA 1.306 56.129 54.840 -0.027 0.000 0.770 41 L CB -0.913 41.119 42.059 -0.046 0.000 0.914 41 L HN 0.553 nan 8.230 nan 0.000 0.439 42 H N -0.179 118.876 119.070 -0.025 0.000 2.319 42 H HA -0.153 4.402 4.556 -0.000 0.000 0.299 42 H C 2.365 177.690 175.328 -0.005 0.000 1.092 42 H CA 0.865 56.917 56.048 0.006 0.000 1.302 42 H CB 0.121 29.913 29.762 0.050 0.000 1.373 42 H HN 0.397 nan 8.280 nan 0.000 0.497 43 A N 1.089 123.963 122.820 0.091 0.000 1.930 43 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 43 A C 2.304 179.881 177.584 -0.012 0.000 1.175 43 A CA 1.128 53.167 52.037 0.003 0.000 0.627 43 A CB -0.523 18.432 19.000 -0.076 0.000 0.815 43 A HN 0.297 nan 8.150 nan 0.000 0.443 44 L N -0.159 121.061 121.223 -0.006 0.000 2.027 44 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 44 L C 2.409 179.286 176.870 0.012 0.000 1.074 44 L CA 2.851 57.681 54.840 -0.016 0.000 0.745 44 L CB -1.171 40.871 42.059 -0.028 0.000 0.898 44 L HN 0.355 nan 8.230 nan 0.000 0.433 45 T N -0.468 114.115 114.554 0.048 0.000 2.684 45 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 45 T C 1.533 176.278 174.700 0.076 0.000 1.036 45 T CA 1.590 63.740 62.100 0.083 0.000 1.148 45 T CB -0.427 68.512 68.868 0.118 0.000 0.863 45 T HN 0.361 nan 8.240 nan 0.000 0.436 46 D N 1.158 121.594 120.400 0.061 0.000 2.123 46 D HA -0.044 4.596 4.640 -0.000 0.000 0.196 46 D C 2.315 178.635 176.300 0.033 0.000 0.992 46 D CA 1.311 55.339 54.000 0.046 0.000 0.833 46 D CB -0.493 40.336 40.800 0.049 0.000 0.954 46 D HN 0.402 nan 8.370 nan 0.000 0.455 47 A N 0.113 122.939 122.820 0.009 0.000 1.933 47 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 47 A C 2.373 179.969 177.584 0.019 0.000 1.175 47 A CA 0.945 52.983 52.037 0.003 0.000 0.628 47 A CB -0.686 18.295 19.000 -0.031 0.000 0.814 47 A HN 0.230 nan 8.150 nan 0.000 0.444 48 L N -0.780 120.463 121.223 0.034 0.000 2.027 48 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 48 L C 2.544 179.447 176.870 0.055 0.000 1.074 48 L CA 0.976 55.857 54.840 0.067 0.000 0.745 48 L CB -0.480 41.655 42.059 0.127 0.000 0.898 48 L HN 0.351 nan 8.230 nan 0.000 0.433 49 L N -0.589 120.668 121.223 0.057 0.000 2.083 49 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 49 L C 2.640 179.510 176.870 -0.001 0.000 1.083 49 L CA 1.314 56.171 54.840 0.029 0.000 0.752 49 L CB -1.119 40.954 42.059 0.024 0.000 0.899 49 L HN 0.342 nan 8.230 nan 0.000 0.433 50 G N -0.393 108.413 108.800 0.010 0.000 2.421 50 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 50 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 50 G C 1.767 176.655 174.900 -0.019 0.000 1.171 50 G CA 0.762 45.868 45.100 0.010 0.000 0.775 50 G HN 0.460 nan 8.290 nan 0.000 0.543 51 A N 0.841 123.637 122.820 -0.040 0.000 1.978 51 A HA 0.307 4.627 4.320 -0.000 0.000 0.220 51 A C 2.507 179.956 177.584 -0.225 0.000 1.170 51 A CA 2.096 54.073 52.037 -0.099 0.000 0.636 51 A CB -0.438 18.505 19.000 -0.095 0.000 0.810 51 A HN 0.876 nan 8.150 nan 0.000 0.448 52 A N -1.728 120.945 122.820 -0.244 0.000 2.307 52 A HA 0.537 4.857 4.320 -0.000 0.000 0.218 52 A C 1.320 178.873 177.584 -0.053 0.000 1.228 52 A CA 0.982 52.827 52.037 -0.321 0.000 0.857 52 A CB -0.980 17.872 19.000 -0.247 0.000 0.897 52 A HN 1.963 nan 8.150 nan 0.000 0.495 53 A N -1.036 121.763 122.820 -0.036 0.000 2.704 53 A HA -0.171 4.149 4.320 -0.000 0.000 0.299 53 A C 0.734 178.323 177.584 0.009 0.000 1.507 53 A CA 1.285 53.324 52.037 0.002 0.000 0.776 53 A CB -2.249 16.765 19.000 0.024 0.000 1.027 53 A HN 0.664 nan 8.150 nan 0.000 0.475 54 L N -1.535 119.686 121.223 -0.003 0.000 2.667 54 L HA 0.461 4.801 4.340 -0.000 0.000 0.232 54 L C 1.732 178.581 176.870 -0.035 0.000 1.138 54 L CA 0.539 55.371 54.840 -0.013 0.000 0.921 54 L CB -0.191 41.862 42.059 -0.010 0.000 1.180 54 L HN 1.342 nan 8.230 nan 0.000 0.487 55 G N 1.501 110.287 108.800 -0.024 0.000 3.035 55 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 55 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 55 G C -0.869 174.017 174.900 -0.023 0.000 1.524 55 G CA 0.051 45.134 45.100 -0.029 0.000 1.038 55 G HN 0.475 nan 8.290 nan 0.000 0.561 56 D N -1.255 119.117 120.400 -0.047 0.000 2.710 56 D HA 0.485 5.125 4.640 -0.000 0.000 0.276 56 D C 1.479 177.738 176.300 -0.068 0.000 1.267 56 D CA 0.038 54.021 54.000 -0.028 0.000 0.772 56 D CB -0.066 40.733 40.800 -0.001 0.000 1.299 56 D HN 1.407 nan 8.370 nan 0.000 0.421 57 I N -1.986 118.575 120.570 -0.015 0.000 2.194 57 I HA -0.038 4.132 4.170 -0.000 0.000 0.246 57 I C 1.866 177.955 176.117 -0.045 0.000 1.093 57 I CA 1.882 63.198 61.300 0.027 0.000 1.355 57 I CB -0.892 37.146 38.000 0.064 0.000 1.046 57 I HN 0.467 nan 8.210 nan 0.000 0.413 58 G N 1.166 109.939 108.800 -0.043 0.000 2.422 58 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 58 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 58 G C 1.735 176.591 174.900 -0.073 0.000 1.146 58 G CA 0.717 45.793 45.100 -0.041 0.000 0.769 58 G HN 0.367 nan 8.290 nan 0.000 0.547 59 K N -0.322 120.014 120.400 -0.105 0.000 1.965 59 K HA -0.013 4.307 4.320 -0.000 0.000 0.214 59 K C 2.560 179.028 176.600 -0.221 0.000 1.046 59 K CA 1.092 57.304 56.287 -0.126 0.000 0.944 59 K CB -0.424 32.007 32.500 -0.115 0.000 0.726 59 K HN 0.219 nan 8.250 nan 0.000 0.441 60 L N -0.047 120.920 121.223 -0.427 0.000 2.127 60 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 60 L C 0.397 176.710 176.870 -0.927 0.000 1.089 60 L CA 1.477 55.831 54.840 -0.810 0.000 0.757 60 L CB -0.135 41.096 42.059 -1.380 0.000 0.899 60 L HN 0.116 nan 8.230 nan 0.000 0.434 61 F N -1.446 118.366 119.950 -0.230 0.000 2.824 61 F HA 0.402 4.929 4.527 -0.000 0.000 0.375 61 F C -2.369 173.321 175.800 -0.183 0.000 1.190 61 F CA -2.774 54.918 58.000 -0.512 0.000 1.180 61 F CB -0.222 38.162 39.000 -1.026 0.000 1.477 61 F HN -0.250 nan 8.300 nan 0.000 0.542 62 P HA 0.063 nan 4.420 nan 0.000 0.268 62 P C 0.573 177.970 177.300 0.162 0.000 1.205 62 P CA 0.044 63.236 63.100 0.153 0.000 0.771 62 P CB 1.028 32.812 31.700 0.141 0.000 0.858 63 D N 0.811 121.214 120.400 0.006 0.000 2.384 63 D HA -0.092 4.548 4.640 -0.000 0.000 0.222 63 D C 1.234 177.304 176.300 -0.382 0.000 0.976 63 D CA 1.247 55.121 54.000 -0.210 0.000 0.915 63 D CB -0.108 40.609 40.800 -0.137 0.000 0.896 63 D HN 0.411 nan 8.370 nan 0.000 0.523 64 T N -3.394 111.083 114.554 -0.128 0.000 3.014 64 T HA 0.011 4.361 4.350 -0.000 0.000 0.250 64 T C 0.735 175.426 174.700 -0.014 0.000 1.060 64 T CA -0.488 61.561 62.100 -0.086 0.000 1.040 64 T CB 0.488 69.338 68.868 -0.031 0.000 0.971 64 T HN -0.134 nan 8.240 nan 0.000 0.497 65 D N 3.119 123.562 120.400 0.072 0.000 2.343 65 D HA 0.201 4.841 4.640 -0.000 0.000 0.255 65 D C -1.857 174.481 176.300 0.063 0.000 1.187 65 D CA -2.287 51.741 54.000 0.046 0.000 0.875 65 D CB 1.854 42.681 40.800 0.045 0.000 1.136 65 D HN 0.024 nan 8.370 nan 0.000 0.469 66 P HA 0.036 nan 4.420 nan 0.000 0.234 66 P C 0.710 177.942 177.300 -0.113 0.000 1.167 66 P CA 0.371 63.486 63.100 0.025 0.000 0.763 66 P CB 0.248 31.948 31.700 0.000 0.000 0.835 67 A N -0.982 121.635 122.820 -0.339 0.000 2.015 67 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 67 A C 1.152 178.488 177.584 -0.415 0.000 1.163 67 A CA 1.137 52.882 52.037 -0.488 0.000 0.646 67 A CB -1.258 17.288 19.000 -0.757 0.000 0.806 67 A HN 0.148 nan 8.150 nan 0.000 0.448 68 F N -0.460 119.530 119.950 0.066 0.000 2.653 68 F HA 0.331 4.858 4.527 -0.000 0.000 0.304 68 F C 0.628 176.289 175.800 -0.232 0.000 1.092 68 F CA -0.797 57.205 58.000 0.003 0.000 1.279 68 F CB -0.291 38.777 39.000 0.113 0.000 1.044 68 F HN -0.043 nan 8.300 nan 0.000 0.564 69 K N 0.764 121.020 120.400 -0.240 0.000 2.379 69 K HA 0.412 4.732 4.320 -0.000 0.000 0.284 69 K C 1.318 177.765 176.600 -0.255 0.000 1.044 69 K CA 0.961 56.921 56.287 -0.545 0.000 0.974 69 K CB 0.205 32.553 32.500 -0.252 0.000 0.962 69 K HN 0.367 nan 8.250 nan 0.000 0.474 70 G N 2.269 110.922 108.800 -0.245 0.000 2.168 70 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 70 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 70 G C 0.240 175.086 174.900 -0.089 0.000 0.977 70 G CA 0.199 45.224 45.100 -0.125 0.000 0.659 70 G HN 0.941 nan 8.290 nan 0.000 0.533 71 A N -0.055 122.718 122.820 -0.079 0.000 2.483 71 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 71 A C 0.574 178.125 177.584 -0.054 0.000 1.070 71 A CA 0.680 52.695 52.037 -0.036 0.000 0.770 71 A CB 0.298 19.311 19.000 0.022 0.000 1.008 71 A HN 0.493 nan 8.150 nan 0.000 0.497 72 D N 1.895 122.256 120.400 -0.065 0.000 2.346 72 D HA 0.176 4.815 4.640 -0.000 0.000 0.260 72 D C 1.068 177.309 176.300 -0.098 0.000 1.252 72 D CA 0.450 54.396 54.000 -0.089 0.000 0.895 72 D CB 0.622 41.364 40.800 -0.097 0.000 1.097 72 D HN 0.328 nan 8.370 nan 0.000 0.489 73 S N 3.528 119.180 115.700 -0.080 0.000 2.442 73 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 73 S C 1.790 176.338 174.600 -0.088 0.000 1.007 73 S CA 0.717 58.889 58.200 -0.045 0.000 0.965 73 S CB 0.088 63.291 63.200 0.005 0.000 0.773 73 S HN 0.530 nan 8.310 nan 0.000 0.504 74 R N 0.940 121.368 120.500 -0.120 0.000 2.092 74 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 74 R C 2.230 178.469 176.300 -0.101 0.000 1.119 74 R CA 1.092 57.119 56.100 -0.122 0.000 0.970 74 R CB -0.188 30.002 30.300 -0.182 0.000 0.864 74 R HN 0.515 nan 8.270 nan 0.000 0.440 75 E N 0.880 121.012 120.200 -0.112 0.000 2.038 75 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 75 E C 2.085 178.594 176.600 -0.152 0.000 1.000 75 E CA 1.195 57.536 56.400 -0.099 0.000 0.803 75 E CB -0.161 29.486 29.700 -0.088 0.000 0.750 75 E HN 0.254 nan 8.360 nan 0.000 0.448 76 L N 0.594 121.643 121.223 -0.290 0.000 2.013 76 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 76 L C 2.660 179.401 176.870 -0.215 0.000 1.073 76 L CA 0.677 55.179 54.840 -0.563 0.000 0.753 76 L CB -0.531 41.077 42.059 -0.752 0.000 0.890 76 L HN 0.204 nan 8.230 nan 0.000 0.432 77 L N 0.009 121.181 121.223 -0.086 0.000 2.012 77 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 77 L C 2.757 179.689 176.870 0.103 0.000 1.073 77 L CA 1.777 56.631 54.840 0.025 0.000 0.748 77 L CB -0.514 41.540 42.059 -0.008 0.000 0.891 77 L HN 0.090 nan 8.230 nan 0.000 0.431 78 R N -0.802 119.739 120.500 0.069 0.000 2.075 78 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 78 R C 2.207 178.613 176.300 0.176 0.000 1.126 78 R CA 1.269 57.454 56.100 0.142 0.000 0.963 78 R CB -0.337 30.011 30.300 0.080 0.000 0.858 78 R HN 0.382 nan 8.270 nan 0.000 0.435 79 E N 1.170 121.443 120.200 0.121 0.000 2.051 79 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 79 E C 1.803 178.556 176.600 0.255 0.000 0.991 79 E CA 1.749 58.253 56.400 0.174 0.000 0.799 79 E CB -0.213 29.590 29.700 0.170 0.000 0.748 79 E HN 0.292 nan 8.360 nan 0.000 0.449 80 A N 0.889 123.909 122.820 0.333 0.000 1.908 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 80 A C 2.305 180.057 177.584 0.281 0.000 1.181 80 A CA 1.494 53.721 52.037 0.316 0.000 0.627 80 A CB -1.429 17.769 19.000 0.330 0.000 0.818 80 A HN 0.695 nan 8.150 nan 0.000 0.445 81 W N 0.503 121.851 121.300 0.079 0.000 2.363 81 W HA -0.166 4.494 4.660 -0.000 0.000 0.296 81 W C 2.302 178.859 176.519 0.064 0.000 1.212 81 W CA 1.416 58.798 57.345 0.060 0.000 1.260 81 W CB -0.142 29.344 29.460 0.044 0.000 1.131 81 W HN 0.321 nan 8.180 nan 0.000 0.530 82 R N 0.007 120.510 120.500 0.006 0.000 2.096 82 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 82 R C 2.399 178.627 176.300 -0.119 0.000 1.127 82 R CA 1.624 57.663 56.100 -0.103 0.000 0.968 82 R CB -0.338 29.966 30.300 0.008 0.000 0.861 82 R HN 0.133 nan 8.270 nan 0.000 0.440 83 R N -0.033 120.445 120.500 -0.036 0.000 2.115 83 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 83 R C 2.169 178.442 176.300 -0.044 0.000 1.100 83 R CA 0.996 57.080 56.100 -0.026 0.000 0.980 83 R CB -0.111 30.197 30.300 0.014 0.000 0.875 83 R HN 0.215 nan 8.270 nan 0.000 0.445 84 I N 0.688 121.216 120.570 -0.070 0.000 2.202 84 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 84 I C 2.345 178.370 176.117 -0.153 0.000 1.091 84 I CA 1.357 62.627 61.300 -0.050 0.000 1.368 84 I CB -0.211 37.776 38.000 -0.022 0.000 1.058 84 I HN 0.173 nan 8.210 nan 0.000 0.410 85 Q N 0.543 120.063 119.800 -0.468 0.000 2.170 85 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 85 Q C 2.452 178.314 176.000 -0.231 0.000 0.976 85 Q CA 1.523 57.060 55.803 -0.443 0.000 0.858 85 Q CB -0.253 28.116 28.738 -0.615 0.000 0.907 85 Q HN 0.584 nan 8.270 nan 0.000 0.433 86 A N 1.448 124.165 122.820 -0.172 0.000 1.978 86 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 86 A C 1.746 179.264 177.584 -0.110 0.000 1.170 86 A CA 1.254 53.223 52.037 -0.114 0.000 0.636 86 A CB -0.204 18.750 19.000 -0.076 0.000 0.810 86 A HN 0.156 nan 8.150 nan 0.000 0.448 87 K N -1.455 118.882 120.400 -0.104 0.000 2.487 87 K HA 0.183 4.503 4.320 -0.000 0.000 0.192 87 K C 0.914 177.303 176.600 -0.351 0.000 1.027 87 K CA 0.482 56.680 56.287 -0.149 0.000 1.054 87 K CB -0.097 32.391 32.500 -0.021 0.000 0.824 87 K HN 0.678 nan 8.250 nan 0.000 0.510 88 G N 0.682 109.301 108.800 -0.302 0.000 2.134 88 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.209 88 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.209 88 G C -0.462 174.224 174.900 -0.356 0.000 0.993 88 G CA -0.426 44.480 45.100 -0.325 0.000 0.669 88 G HN 0.165 nan 8.290 nan 0.000 0.519 89 Y N 0.399 120.630 120.300 -0.116 0.000 2.335 89 Y HA 0.736 5.286 4.550 -0.000 0.000 0.323 89 Y C 0.971 176.816 175.900 -0.091 0.000 1.224 89 Y CA -0.197 57.856 58.100 -0.078 0.000 1.241 89 Y CB 1.917 40.343 38.460 -0.057 0.000 1.235 89 Y HN 0.054 nan 8.280 nan 0.000 0.492 90 T N 2.700 117.408 114.554 0.257 0.000 2.906 90 T HA 0.403 4.753 4.350 -0.000 0.000 0.295 90 T C -1.417 173.522 174.700 0.399 0.000 1.061 90 T CA -0.695 61.571 62.100 0.276 0.000 1.000 90 T CB 1.226 70.197 68.868 0.171 0.000 1.103 90 T HN 0.383 nan 8.240 nan 0.000 0.486 91 L N 2.713 124.208 121.223 0.452 0.000 2.331 91 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 91 L C 1.145 178.111 176.870 0.160 0.000 1.106 91 L CA 0.640 55.648 54.840 0.280 0.000 0.824 91 L CB 0.693 42.800 42.059 0.080 0.000 1.142 91 L HN 0.842 nan 8.230 nan 0.000 0.443 92 G N 4.086 112.956 108.800 0.117 0.000 2.655 92 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 92 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 92 G C 0.075 175.004 174.900 0.048 0.000 1.279 92 G CA 0.524 45.672 45.100 0.080 0.000 0.870 92 G HN 0.745 nan 8.290 nan 0.000 0.560 93 N N -1.422 117.293 118.700 0.025 0.000 2.823 93 N HA 0.395 5.135 4.740 -0.000 0.000 0.251 93 N C -1.331 174.169 175.510 -0.016 0.000 1.392 93 N CA -0.128 52.924 53.050 0.003 0.000 0.864 93 N CB 2.187 40.682 38.487 0.012 0.000 1.481 93 N HN 0.755 nan 8.380 nan 0.000 0.508 94 V N -2.267 117.628 119.914 -0.032 0.000 3.040 94 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 94 V C -1.431 174.649 176.094 -0.024 0.000 1.115 94 V CA -0.623 61.655 62.300 -0.037 0.000 0.998 94 V CB 1.789 33.571 31.823 -0.069 0.000 1.042 94 V HN 0.909 nan 8.190 nan 0.000 0.433 95 D N 1.154 121.543 120.400 -0.019 0.000 2.970 95 D HA 0.666 5.306 4.640 -0.000 0.000 0.230 95 D C -1.442 174.849 176.300 -0.014 0.000 1.276 95 D CA -0.123 53.871 54.000 -0.011 0.000 0.910 95 D CB 2.232 43.034 40.800 0.002 0.000 1.590 95 D HN 0.660 nan 8.370 nan 0.000 0.551 96 V N 2.569 122.473 119.914 -0.017 0.000 2.680 96 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 96 V C -0.121 175.963 176.094 -0.016 0.000 1.052 96 V CA -0.610 61.676 62.300 -0.024 0.000 0.908 96 V CB 2.223 34.027 31.823 -0.031 0.000 1.001 96 V HN 0.684 nan 8.190 nan 0.000 0.431 97 T N 5.283 119.827 114.554 -0.017 0.000 2.892 97 T HA 0.568 4.918 4.350 -0.000 0.000 0.311 97 T C -0.352 174.333 174.700 -0.025 0.000 1.033 97 T CA -0.116 61.979 62.100 -0.008 0.000 0.991 97 T CB 0.565 69.442 68.868 0.016 0.000 0.981 97 T HN 0.382 nan 8.240 nan 0.000 0.457 98 I N 4.105 124.658 120.570 -0.029 0.000 2.371 98 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 98 I C -0.136 175.958 176.117 -0.037 0.000 1.028 98 I CA -0.571 60.703 61.300 -0.043 0.000 1.345 98 I CB 0.938 38.916 38.000 -0.038 0.000 1.407 98 I HN 0.484 nan 8.210 nan 0.000 0.501 99 I N 6.615 127.154 120.570 -0.051 0.000 2.354 99 I HA 0.652 4.821 4.170 -0.000 0.000 0.286 99 I C -0.118 175.965 176.117 -0.057 0.000 1.007 99 I CA -0.164 61.107 61.300 -0.049 0.000 1.167 99 I CB 1.306 39.277 38.000 -0.048 0.000 1.320 99 I HN 0.652 nan 8.210 nan 0.000 0.458 100 A N 4.427 127.226 122.820 -0.036 0.000 2.555 100 A HA 0.432 4.752 4.320 -0.000 0.000 0.297 100 A C -0.039 177.549 177.584 0.006 0.000 1.060 100 A CA -0.499 51.533 52.037 -0.008 0.000 0.710 100 A CB 1.880 20.875 19.000 -0.007 0.000 1.282 100 A HN 0.563 nan 8.150 nan 0.000 0.399 101 Q N 0.897 120.721 119.800 0.041 0.000 2.172 101 Q HA 0.403 4.743 4.340 -0.000 0.000 0.200 101 Q C 0.505 176.523 176.000 0.029 0.000 0.964 101 Q CA 2.241 58.068 55.803 0.040 0.000 0.855 101 Q CB 0.114 28.894 28.738 0.070 0.000 0.918 101 Q HN 1.815 nan 8.270 nan 0.000 0.444 102 A N -0.825 122.001 122.820 0.010 0.000 2.567 102 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 102 A C -2.799 174.584 177.584 -0.334 0.000 1.048 102 A CA -1.132 50.858 52.037 -0.078 0.000 0.661 102 A CB 0.537 19.557 19.000 0.033 0.000 1.288 102 A HN 0.066 nan 8.150 nan 0.000 0.424 103 P HA 0.310 nan 4.420 nan 0.000 0.277 103 P C -0.638 176.621 177.300 -0.068 0.000 1.276 103 P CA -0.278 62.679 63.100 -0.239 0.000 0.788 103 P CB 0.424 31.995 31.700 -0.215 0.000 1.114 104 K N 0.438 120.846 120.400 0.013 0.000 2.416 104 K HA 0.089 4.409 4.320 -0.000 0.000 0.283 104 K C 1.247 177.902 176.600 0.091 0.000 1.037 104 K CA 0.394 56.703 56.287 0.036 0.000 0.995 104 K CB -0.046 32.475 32.500 0.036 0.000 0.938 104 K HN 0.272 nan 8.250 nan 0.000 0.475 105 M N 3.577 123.216 119.600 0.066 0.000 2.545 105 M HA -0.005 4.475 4.480 -0.000 0.000 0.264 105 M C 1.401 177.747 176.300 0.078 0.000 1.155 105 M CA 0.456 55.820 55.300 0.106 0.000 1.162 105 M CB -0.774 31.849 32.600 0.039 0.000 1.330 105 M HN 0.625 nan 8.290 nan 0.000 0.479 106 L N 1.951 123.180 121.223 0.009 0.000 2.051 106 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 106 L C -0.766 176.050 176.870 -0.090 0.000 1.076 106 L CA 2.451 57.273 54.840 -0.030 0.000 0.758 106 L CB -1.875 40.163 42.059 -0.035 0.000 0.890 106 L HN 0.106 nan 8.230 nan 0.000 0.433 107 P HA -0.141 nan 4.420 nan 0.000 0.219 107 P C 0.993 178.062 177.300 -0.385 0.000 1.146 107 P CA 1.505 64.396 63.100 -0.348 0.000 0.808 107 P CB -0.149 31.233 31.700 -0.529 0.000 0.779 108 H N -2.179 116.872 119.070 -0.031 0.000 2.592 108 H HA 0.230 4.786 4.556 -0.000 0.000 0.265 108 H C 1.993 177.292 175.328 -0.049 0.000 0.955 108 H CA 0.206 56.232 56.048 -0.037 0.000 1.175 108 H CB -0.127 29.623 29.762 -0.020 0.000 1.433 108 H HN 0.190 nan 8.280 nan 0.000 0.537 109 I N 1.387 121.976 120.570 0.033 0.000 2.226 109 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 109 I C -0.572 175.528 176.117 -0.027 0.000 1.100 109 I CA 0.841 62.146 61.300 0.008 0.000 1.374 109 I CB -0.892 37.106 38.000 -0.004 0.000 1.057 109 I HN 0.140 nan 8.210 nan 0.000 0.413 110 P HA -0.236 nan 4.420 nan 0.000 0.216 110 P C 1.489 178.718 177.300 -0.119 0.000 1.153 110 P CA 1.356 64.412 63.100 -0.072 0.000 0.858 110 P CB 0.034 31.689 31.700 -0.074 0.000 0.789 111 Q N -0.954 118.758 119.800 -0.147 0.000 2.167 111 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 111 Q C 2.052 177.839 176.000 -0.354 0.000 0.970 111 Q CA 1.596 57.208 55.803 -0.318 0.000 0.855 111 Q CB -0.895 27.656 28.738 -0.311 0.000 0.911 111 Q HN 0.175 nan 8.270 nan 0.000 0.438 112 M N -0.584 118.951 119.600 -0.108 0.000 2.108 112 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 112 M C 2.083 178.389 176.300 0.010 0.000 1.066 112 M CA 1.780 57.093 55.300 0.022 0.000 1.107 112 M CB -0.201 32.423 32.600 0.041 0.000 1.356 112 M HN 0.144 nan 8.290 nan 0.000 0.406 113 R N -0.502 119.974 120.500 -0.039 0.000 2.115 113 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 113 R C 2.171 178.448 176.300 -0.038 0.000 1.100 113 R CA 0.949 57.031 56.100 -0.031 0.000 0.980 113 R CB -0.489 29.789 30.300 -0.036 0.000 0.875 113 R HN 0.225 nan 8.270 nan 0.000 0.445 114 V N 0.768 120.620 119.914 -0.104 0.000 2.261 114 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 114 V C 2.019 178.114 176.094 0.001 0.000 1.047 114 V CA 1.761 63.994 62.300 -0.112 0.000 1.015 114 V CB -0.505 31.172 31.823 -0.244 0.000 0.642 114 V HN 0.130 nan 8.190 nan 0.000 0.446 115 F N -0.246 119.686 119.950 -0.029 0.000 2.134 115 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 115 F C 2.178 177.945 175.800 -0.055 0.000 1.097 115 F CA 1.173 59.151 58.000 -0.037 0.000 1.264 115 F CB -0.806 38.172 39.000 -0.036 0.000 1.001 115 F HN 0.097 nan 8.300 nan 0.000 0.479 116 I N -0.688 119.961 120.570 0.133 0.000 2.333 116 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 116 I C 2.580 178.668 176.117 -0.048 0.000 1.106 116 I CA 0.978 62.286 61.300 0.012 0.000 1.411 116 I CB -0.743 37.248 38.000 -0.016 0.000 1.082 116 I HN 0.032 nan 8.210 nan 0.000 0.420 117 A N 0.543 123.346 122.820 -0.030 0.000 1.892 117 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 117 A C 2.336 179.892 177.584 -0.046 0.000 1.188 117 A CA 2.229 54.235 52.037 -0.052 0.000 0.631 117 A CB -0.748 18.237 19.000 -0.025 0.000 0.822 117 A HN 0.525 nan 8.150 nan 0.000 0.447 118 E N -0.355 119.850 120.200 0.009 0.000 2.051 118 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 118 E C 1.256 177.861 176.600 0.008 0.000 0.991 118 E CA 1.485 57.902 56.400 0.027 0.000 0.799 118 E CB -0.231 29.521 29.700 0.088 0.000 0.748 118 E HN 0.521 nan 8.360 nan 0.000 0.449 119 D N 0.230 120.625 120.400 -0.008 0.000 2.218 119 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 119 D C 1.577 177.817 176.300 -0.099 0.000 0.976 119 D CA 0.863 54.846 54.000 -0.029 0.000 0.853 119 D CB 0.051 40.825 40.800 -0.044 0.000 0.939 119 D HN 0.294 nan 8.370 nan 0.000 0.481 120 L N -0.894 120.186 121.223 -0.239 0.000 2.728 120 L HA 0.280 4.620 4.340 -0.000 0.000 0.238 120 L C 1.119 177.874 176.870 -0.192 0.000 1.143 120 L CA -0.101 54.391 54.840 -0.579 0.000 0.937 120 L CB 0.201 41.772 42.059 -0.813 0.000 1.225 120 L HN -0.030 nan 8.230 nan 0.000 0.507 121 G N 0.573 109.353 108.800 -0.032 0.000 2.390 121 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.299 121 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.299 121 G C -0.024 174.852 174.900 -0.040 0.000 1.002 121 G CA 0.527 45.641 45.100 0.024 0.000 0.979 121 G HN 0.419 nan 8.290 nan 0.000 0.513 122 C N -1.308 117.926 119.300 -0.110 0.000 2.871 122 C HA 0.760 5.220 4.460 -0.000 0.000 0.351 122 C C 0.980 175.853 174.990 -0.196 0.000 1.338 122 C CA -1.108 57.813 59.018 -0.161 0.000 1.686 122 C CB 0.750 28.428 27.740 -0.104 0.000 2.135 122 C HN 0.620 nan 8.230 nan 0.000 0.476 123 H N 1.177 120.247 119.070 -0.001 0.000 2.707 123 H HA 0.147 4.703 4.556 -0.000 0.000 0.359 123 H C 1.149 176.465 175.328 -0.019 0.000 1.113 123 H CA 0.279 56.324 56.048 -0.005 0.000 1.422 123 H CB 0.483 30.246 29.762 0.001 0.000 1.443 123 H HN 0.547 nan 8.280 nan 0.000 0.591 124 M N 1.124 120.786 119.600 0.103 0.000 2.202 124 M HA -0.198 4.282 4.480 -0.000 0.000 0.262 124 M C 1.236 177.557 176.300 0.036 0.000 1.063 124 M CA 1.564 56.887 55.300 0.039 0.000 1.097 124 M CB -0.219 32.393 32.600 0.021 0.000 1.382 124 M HN 0.724 nan 8.290 nan 0.000 0.413 125 D N 0.331 120.766 120.400 0.059 0.000 2.351 125 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 125 D C 0.741 177.059 176.300 0.030 0.000 0.968 125 D CA 0.923 54.940 54.000 0.028 0.000 0.899 125 D CB 0.102 40.902 40.800 0.000 0.000 0.907 125 D HN 0.251 nan 8.370 nan 0.000 0.514 126 D N -0.580 119.847 120.400 0.045 0.000 2.363 126 D HA 0.082 4.722 4.640 -0.000 0.000 0.214 126 D C -0.497 175.798 176.300 -0.009 0.000 1.093 126 D CA 0.107 54.123 54.000 0.025 0.000 0.837 126 D CB 1.032 41.857 40.800 0.041 0.000 0.948 126 D HN 0.029 nan 8.370 nan 0.000 0.507 127 V N 1.356 121.263 119.914 -0.012 0.000 2.443 127 V HA 0.304 4.424 4.120 -0.000 0.000 0.293 127 V C -0.392 175.691 176.094 -0.019 0.000 1.021 127 V CA -0.943 61.340 62.300 -0.028 0.000 0.848 127 V CB 1.936 33.737 31.823 -0.037 0.000 0.998 127 V HN -0.093 nan 8.190 nan 0.000 0.424 128 N N 3.211 121.900 118.700 -0.018 0.000 2.314 128 N HA 0.779 5.519 4.740 -0.000 0.000 0.304 128 N C -1.374 174.126 175.510 -0.016 0.000 1.073 128 N CA -0.342 52.699 53.050 -0.014 0.000 0.822 128 N CB 2.158 40.640 38.487 -0.009 0.000 1.280 128 N HN 0.387 nan 8.380 nan 0.000 0.489 129 V N 2.751 122.657 119.914 -0.014 0.000 2.709 129 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 129 V C -0.482 175.606 176.094 -0.010 0.000 1.062 129 V CA -0.756 61.536 62.300 -0.013 0.000 0.901 129 V CB 1.703 33.520 31.823 -0.011 0.000 1.003 129 V HN 0.816 nan 8.190 nan 0.000 0.425 130 K N 2.875 123.270 120.400 -0.009 0.000 2.469 130 K HA 0.992 5.312 4.320 -0.000 0.000 0.268 130 K C -1.167 175.429 176.600 -0.008 0.000 1.027 130 K CA -0.936 55.347 56.287 -0.007 0.000 0.893 130 K CB 2.853 35.350 32.500 -0.005 0.000 1.460 130 K HN 0.839 nan 8.250 nan 0.000 0.449 131 A N 0.227 123.043 122.820 -0.007 0.000 2.498 131 A HA 0.732 5.052 4.320 -0.000 0.000 0.298 131 A C -1.263 176.316 177.584 -0.007 0.000 1.075 131 A CA -0.605 51.426 52.037 -0.008 0.000 0.714 131 A CB 2.216 21.212 19.000 -0.006 0.000 1.299 131 A HN 0.722 nan 8.150 nan 0.000 0.407 132 T N -0.002 114.546 114.554 -0.010 0.000 2.889 132 T HA 0.676 5.026 4.350 -0.000 0.000 0.315 132 T C -0.168 174.523 174.700 -0.014 0.000 1.291 132 T CA 0.336 62.430 62.100 -0.009 0.000 1.028 132 T CB 1.399 70.264 68.868 -0.005 0.000 1.235 132 T HN 1.626 nan 8.240 nan 0.000 0.491 133 T N -0.252 114.295 114.554 -0.013 0.000 2.912 133 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 133 T C 0.985 175.671 174.700 -0.025 0.000 0.989 133 T CA 0.037 62.127 62.100 -0.017 0.000 0.995 133 T CB 1.060 69.924 68.868 -0.007 0.000 1.077 133 T HN 0.752 nan 8.240 nan 0.000 0.531 134 T N -1.508 113.024 114.554 -0.037 0.000 3.243 134 T HA 0.255 4.605 4.350 -0.000 0.000 0.264 134 T C -0.050 174.633 174.700 -0.027 0.000 1.000 134 T CA -0.620 61.455 62.100 -0.043 0.000 0.901 134 T CB -0.587 68.232 68.868 -0.081 0.000 1.083 134 T HN 0.742 nan 8.240 nan 0.000 0.559 135 E N 2.252 122.444 120.200 -0.014 0.000 2.297 135 E HA -0.214 4.136 4.350 -0.000 0.000 0.228 135 E C 0.233 176.832 176.600 -0.002 0.000 1.213 135 E CA 0.689 57.086 56.400 -0.005 0.000 0.712 135 E CB -1.476 28.221 29.700 -0.005 0.000 1.202 135 E HN 0.709 nan 8.360 nan 0.000 0.376 136 K N -3.080 117.321 120.400 0.001 0.000 3.529 136 K HA -0.214 4.106 4.320 -0.000 0.000 0.313 136 K C 0.643 177.246 176.600 0.005 0.000 1.316 136 K CA 1.191 57.484 56.287 0.010 0.000 0.988 136 K CB -1.826 30.684 32.500 0.017 0.000 1.252 136 K HN 0.404 nan 8.250 nan 0.000 0.438 137 L N 0.895 122.110 121.223 -0.012 0.000 2.357 137 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 137 L C 1.357 178.199 176.870 -0.048 0.000 1.080 137 L CA 0.561 55.391 54.840 -0.017 0.000 0.803 137 L CB 1.293 43.341 42.059 -0.018 0.000 1.174 137 L HN 0.441 nan 8.230 nan 0.000 0.443 138 G N 1.797 110.582 108.800 -0.025 0.000 2.782 138 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.228 138 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.228 138 G C 0.076 174.961 174.900 -0.024 0.000 1.372 138 G CA 0.268 45.340 45.100 -0.047 0.000 0.862 138 G HN 0.835 nan 8.290 nan 0.000 0.547 139 F N -0.721 119.260 119.950 0.051 0.000 2.269 139 F HA 0.047 4.574 4.527 -0.000 0.000 0.301 139 F C 2.616 178.455 175.800 0.066 0.000 1.082 139 F CA 2.021 60.054 58.000 0.055 0.000 1.360 139 F CB -1.072 37.954 39.000 0.043 0.000 1.041 139 F HN 0.729 nan 8.300 nan 0.000 0.512 140 T N -1.998 112.286 114.554 -0.451 0.000 2.812 140 T HA 0.093 4.443 4.350 -0.000 0.000 0.264 140 T C 2.251 176.940 174.700 -0.019 0.000 1.042 140 T CA 0.823 62.815 62.100 -0.181 0.000 1.140 140 T CB -1.333 67.353 68.868 -0.305 0.000 0.870 140 T HN 0.382 nan 8.240 nan 0.000 0.445 141 G N 1.551 110.314 108.800 -0.061 0.000 2.422 141 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 141 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 141 G C 1.782 176.713 174.900 0.053 0.000 1.146 141 G CA 0.094 45.193 45.100 -0.002 0.000 0.769 141 G HN 0.493 nan 8.290 nan 0.000 0.547 142 R N 0.157 120.705 120.500 0.080 0.000 2.323 142 R HA 0.195 4.535 4.340 -0.000 0.000 0.198 142 R C 1.651 178.045 176.300 0.156 0.000 0.988 142 R CA 0.419 56.584 56.100 0.109 0.000 1.041 142 R CB -0.006 30.364 30.300 0.116 0.000 0.926 142 R HN 0.386 nan 8.270 nan 0.000 0.476 143 G N 1.494 110.420 108.800 0.211 0.000 2.160 143 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 143 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 143 G C 0.414 175.604 174.900 0.482 0.000 1.008 143 G CA 0.462 45.758 45.100 0.326 0.000 0.724 143 G HN 0.480 nan 8.290 nan 0.000 0.514 144 E N -0.651 119.791 120.200 0.404 0.000 2.318 144 E HA 0.396 4.746 4.350 -0.000 0.000 0.193 144 E C 1.504 178.270 176.600 0.277 0.000 0.998 144 E CA 0.579 57.195 56.400 0.360 0.000 0.859 144 E CB 0.446 30.305 29.700 0.266 0.000 0.812 144 E HN 0.890 nan 8.360 nan 0.000 0.492 145 G N 0.328 109.237 108.800 0.182 0.000 2.428 145 G HA2 0.511 4.471 3.960 -0.000 0.000 0.304 145 G HA3 0.511 4.471 3.960 -0.000 0.000 0.304 145 G C -1.741 173.012 174.900 -0.244 0.000 1.303 145 G CA -0.936 43.981 45.100 -0.305 0.000 0.825 145 G HN -0.011 nan 8.290 nan 0.000 0.484 146 I N 0.527 120.928 120.570 -0.282 0.000 2.545 146 I HA 0.661 4.831 4.170 -0.000 0.000 0.292 146 I C 0.291 176.380 176.117 -0.047 0.000 1.040 146 I CA -0.931 60.282 61.300 -0.145 0.000 1.068 146 I CB 2.215 40.087 38.000 -0.213 0.000 1.251 146 I HN 0.774 nan 8.210 nan 0.000 0.424 147 A N 4.665 127.454 122.820 -0.052 0.000 2.337 147 A HA 0.876 5.196 4.320 -0.000 0.000 0.331 147 A C -1.158 176.302 177.584 -0.206 0.000 1.137 147 A CA -0.379 51.567 52.037 -0.151 0.000 0.807 147 A CB 1.402 20.357 19.000 -0.076 0.000 1.250 147 A HN 0.781 nan 8.150 nan 0.000 0.468 148 C N 0.726 119.822 119.300 -0.340 0.000 2.880 148 C HA 0.641 5.101 4.460 -0.000 0.000 0.320 148 C C -0.443 174.401 174.990 -0.245 0.000 1.176 148 C CA -0.686 58.202 59.018 -0.218 0.000 1.390 148 C CB 1.508 29.153 27.740 -0.159 0.000 1.846 148 C HN 0.932 nan 8.230 nan 0.000 0.478 149 E N 1.043 121.194 120.200 -0.080 0.000 2.281 149 E HA 0.818 5.168 4.350 -0.000 0.000 0.262 149 E C -0.690 175.863 176.600 -0.077 0.000 0.933 149 E CA -0.613 55.766 56.400 -0.036 0.000 0.809 149 E CB 2.422 32.185 29.700 0.105 0.000 1.242 149 E HN 0.798 nan 8.360 nan 0.000 0.418 150 A N 0.730 123.462 122.820 -0.146 0.000 2.549 150 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 150 A C -0.847 176.679 177.584 -0.096 0.000 1.061 150 A CA -0.740 51.241 52.037 -0.093 0.000 0.690 150 A CB 1.476 20.429 19.000 -0.077 0.000 1.287 150 A HN 0.395 nan 8.150 nan 0.000 0.402 151 V N -1.617 118.286 119.914 -0.019 0.000 2.864 151 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 151 V C -0.029 176.068 176.094 0.005 0.000 1.073 151 V CA -0.358 61.953 62.300 0.020 0.000 0.956 151 V CB 1.333 33.193 31.823 0.062 0.000 1.023 151 V HN 2.249 nan 8.190 nan 0.000 0.435 152 A N 3.396 126.224 122.820 0.014 0.000 2.422 152 A HA 0.844 5.164 4.320 -0.000 0.000 0.302 152 A C -1.488 176.105 177.584 0.014 0.000 1.041 152 A CA -0.579 51.461 52.037 0.004 0.000 0.708 152 A CB 1.751 20.749 19.000 -0.002 0.000 1.257 152 A HN 1.393 nan 8.150 nan 0.000 0.414 153 L N 2.879 124.113 121.223 0.018 0.000 2.305 153 L HA 0.700 5.040 4.340 -0.000 0.000 0.284 153 L C -1.021 175.877 176.870 0.047 0.000 1.013 153 L CA -0.391 54.466 54.840 0.028 0.000 0.819 153 L CB 0.825 42.904 42.059 0.033 0.000 1.227 153 L HN 0.660 nan 8.230 nan 0.000 0.417 154 L N 5.494 126.740 121.223 0.038 0.000 2.334 154 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 154 L C -0.573 176.375 176.870 0.131 0.000 1.020 154 L CA -0.780 54.109 54.840 0.081 0.000 0.812 154 L CB 2.029 44.054 42.059 -0.056 0.000 1.264 154 L HN 0.496 nan 8.230 nan 0.000 0.439 155 I N 1.775 122.471 120.570 0.210 0.000 2.433 155 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 155 I C -0.073 176.197 176.117 0.255 0.000 1.001 155 I CA -0.653 60.764 61.300 0.195 0.000 1.119 155 I CB 1.699 39.784 38.000 0.141 0.000 1.289 155 I HN 0.625 nan 8.210 nan 0.000 0.438 156 K N 0.000 120.518 120.400 0.197 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.340 56.287 0.088 0.000 0.838 156 K CB 0.000 32.519 32.500 0.032 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543