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 1mtl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEDILAPGL RVVFCGINPG LSSAGTGFPF AHPANRFWKV IYQAGFTDRQ DATA SEQUENCE LKPQEAQHLL DYRCGVTKLV DRPXXXXNEV SKQELHAGGR KLIEKIEDYQ DATA SEQUENCE PQALAILGKQ AYEQGFSQRG AQWGKQTLTI GSTQIWVLPN PSGLSRVSLE DATA SEQUENCE KLVEAYRELD QALV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 V N 1.336 121.221 119.914 -0.049 0.000 2.775 2 V HA 0.447 4.568 4.120 0.000 0.000 0.299 2 V C 0.462 176.543 176.094 -0.022 0.000 1.062 2 V CA -0.403 61.870 62.300 -0.045 0.000 1.063 2 V CB 0.881 32.679 31.823 -0.043 0.000 0.994 2 V HN 0.781 nan 8.190 nan 0.000 0.483 3 E N 1.928 122.122 120.200 -0.009 0.000 2.313 3 E HA 0.246 4.596 4.350 0.000 0.000 0.272 3 E C -0.540 176.082 176.600 0.036 0.000 1.038 3 E CA -0.541 55.866 56.400 0.013 0.000 0.863 3 E CB 0.762 30.471 29.700 0.015 0.000 1.060 3 E HN 0.586 nan 8.360 nan 0.000 0.402 4 D N 1.210 121.631 120.400 0.035 0.000 2.378 4 D HA 0.135 4.775 4.640 0.000 0.000 0.238 4 D C 0.040 176.366 176.300 0.044 0.000 1.180 4 D CA 0.380 54.403 54.000 0.039 0.000 0.895 4 D CB 0.622 41.442 40.800 0.032 0.000 1.192 4 D HN 0.265 nan 8.370 nan 0.000 0.438 5 I N 2.448 123.045 120.570 0.045 0.000 2.623 5 I HA 0.224 4.394 4.170 0.000 0.000 0.275 5 I C -0.600 175.501 176.117 -0.027 0.000 1.108 5 I CA -0.153 61.177 61.300 0.050 0.000 1.120 5 I CB 0.517 38.601 38.000 0.141 0.000 1.249 5 I HN 0.004 nan 8.210 nan 0.000 0.500 6 L N 4.261 125.390 121.223 -0.156 0.000 2.327 6 L HA 1.017 5.357 4.340 0.000 0.000 0.258 6 L C -0.334 176.238 176.870 -0.498 0.000 1.024 6 L CA -0.635 53.976 54.840 -0.383 0.000 0.825 6 L CB 2.363 44.032 42.059 -0.650 0.000 1.386 6 L HN 0.582 nan 8.230 nan 0.000 0.417 7 A N 0.965 123.439 122.820 -0.577 0.000 2.456 7 A HA 0.744 5.064 4.320 0.000 0.000 0.294 7 A C -3.091 174.475 177.584 -0.030 0.000 1.057 7 A CA -0.799 51.078 52.037 -0.266 0.000 0.623 7 A CB 0.998 19.948 19.000 -0.083 0.000 1.338 7 A HN 0.363 nan 8.150 nan 0.000 0.464 8 P HA 0.521 nan 4.420 nan 0.000 0.282 8 P C 0.786 178.133 177.300 0.078 0.000 1.259 8 P CA 1.444 64.634 63.100 0.151 0.000 0.826 8 P CB 1.145 32.937 31.700 0.153 0.000 1.064 9 G N 0.031 108.875 108.800 0.073 0.000 2.155 9 G HA2 -0.250 3.711 3.960 0.000 0.000 0.257 9 G HA3 -0.250 3.711 3.960 0.000 0.000 0.257 9 G C 0.015 174.939 174.900 0.040 0.000 0.983 9 G CA -0.222 44.908 45.100 0.050 0.000 0.676 9 G HN 0.402 nan 8.290 nan 0.000 0.528 10 L N -0.750 120.495 121.223 0.036 0.000 2.467 10 L HA 0.296 4.636 4.340 0.000 0.000 0.270 10 L C 2.094 178.972 176.870 0.014 0.000 1.205 10 L CA -0.233 54.620 54.840 0.021 0.000 0.828 10 L CB 0.373 42.430 42.059 -0.003 0.000 1.101 10 L HN 0.175 nan 8.230 nan 0.000 0.479 11 R N 1.138 121.646 120.500 0.014 0.000 2.112 11 R HA 0.194 4.534 4.340 0.000 0.000 0.216 11 R C -0.524 175.732 176.300 -0.074 0.000 1.080 11 R CA 0.519 56.622 56.100 0.006 0.000 0.996 11 R CB 0.317 30.654 30.300 0.061 0.000 0.902 11 R HN 0.388 nan 8.270 nan 0.000 0.449 12 V N 0.755 120.575 119.914 -0.157 0.000 2.888 12 V HA 0.288 4.408 4.120 0.000 0.000 0.309 12 V C -0.995 174.837 176.094 -0.437 0.000 1.114 12 V CA -0.871 61.190 62.300 -0.399 0.000 0.940 12 V CB 2.750 34.114 31.823 -0.764 0.000 1.021 12 V HN -0.213 nan 8.190 nan 0.000 0.426 13 V N 4.428 124.087 119.914 -0.426 0.000 2.378 13 V HA 0.496 4.617 4.120 0.000 0.000 0.288 13 V C -0.759 175.128 176.094 -0.344 0.000 1.016 13 V CA -0.403 61.741 62.300 -0.260 0.000 0.840 13 V CB 1.413 33.184 31.823 -0.085 0.000 0.994 13 V HN 0.684 nan 8.190 nan 0.000 0.431 14 F N 3.958 123.909 119.950 0.002 0.000 2.424 14 F HA 0.355 4.882 4.527 0.000 0.000 0.356 14 F C 0.598 176.418 175.800 0.033 0.000 1.110 14 F CA -0.060 57.942 58.000 0.003 0.000 1.161 14 F CB 0.863 39.880 39.000 0.028 0.000 1.115 14 F HN 0.432 nan 8.300 nan 0.000 0.507 15 C N 4.835 124.250 119.300 0.191 0.000 2.264 15 C HA 0.763 5.223 4.460 0.000 0.000 0.324 15 C C 0.720 175.812 174.990 0.169 0.000 1.267 15 C CA -0.444 58.669 59.018 0.158 0.000 1.618 15 C CB -1.021 26.809 27.740 0.150 0.000 2.278 15 C HN 0.982 nan 8.230 nan 0.000 0.499 16 G N 5.431 114.302 108.800 0.119 0.000 2.562 16 G HA2 0.437 4.397 3.960 0.000 0.000 0.275 16 G HA3 0.437 4.397 3.960 0.000 0.000 0.275 16 G C 0.668 175.599 174.900 0.052 0.000 1.196 16 G CA -0.514 44.633 45.100 0.079 0.000 0.908 16 G HN 0.620 nan 8.290 nan 0.000 0.524 17 I N 0.456 121.055 120.570 0.048 0.000 2.716 17 I HA -0.013 4.158 4.170 0.000 0.000 0.222 17 I C 1.415 177.533 176.117 0.002 0.000 1.055 17 I CA 0.401 61.728 61.300 0.044 0.000 1.397 17 I CB -1.475 36.560 38.000 0.058 0.000 1.230 17 I HN 0.532 nan 8.210 nan 0.000 0.412 18 N N 3.295 121.987 118.700 -0.013 0.000 2.482 18 N HA 0.069 4.809 4.740 0.000 0.000 0.260 18 N C -2.274 173.202 175.510 -0.057 0.000 1.236 18 N CA -1.122 51.912 53.050 -0.027 0.000 0.938 18 N CB 0.256 38.730 38.487 -0.022 0.000 1.128 18 N HN 0.093 nan 8.380 nan 0.000 0.448 19 P HA 0.033 nan 4.420 nan 0.000 0.236 19 P C 0.145 177.394 177.300 -0.084 0.000 1.172 19 P CA 0.709 63.769 63.100 -0.067 0.000 0.759 19 P CB -0.068 31.606 31.700 -0.043 0.000 0.843 20 G N -1.547 107.204 108.800 -0.081 0.000 2.320 20 G HA2 0.413 4.373 3.960 0.000 0.000 0.296 20 G HA3 0.413 4.373 3.960 0.000 0.000 0.296 20 G C -1.763 173.107 174.900 -0.049 0.000 1.306 20 G CA -0.556 44.498 45.100 -0.076 0.000 0.836 20 G HN -0.127 nan 8.290 nan 0.000 0.517 21 L N 0.344 121.553 121.223 -0.023 0.000 4.102 21 L HA 0.250 4.590 4.340 0.000 0.000 0.434 21 L C 1.022 177.933 176.870 0.068 0.000 1.149 21 L CA 0.759 55.597 54.840 -0.002 0.000 1.466 21 L CB -0.776 41.258 42.059 -0.042 0.000 1.412 21 L HN 1.825 nan 8.230 nan 0.000 0.562 22 S N 0.457 116.196 115.700 0.065 0.000 2.261 22 S HA -0.183 4.288 4.470 0.000 0.000 0.247 22 S C 0.826 175.495 174.600 0.116 0.000 1.195 22 S CA 1.567 59.825 58.200 0.098 0.000 1.464 22 S CB -1.149 62.143 63.200 0.153 0.000 1.835 22 S HN 0.861 nan 8.310 nan 0.000 0.598 23 S N 0.811 116.579 115.700 0.113 0.000 3.811 23 S HA 0.724 5.194 4.470 0.000 0.000 0.205 23 S C 0.733 175.324 174.600 -0.015 0.000 1.445 23 S CA 0.590 58.854 58.200 0.107 0.000 1.097 23 S CB -0.095 63.149 63.200 0.074 0.000 1.350 23 S HN 1.901 nan 8.310 nan 0.000 0.471 24 A N 0.508 123.343 122.820 0.026 0.000 2.419 24 A HA 0.254 4.575 4.320 0.000 0.000 0.220 24 A C 1.116 178.690 177.584 -0.016 0.000 2.887 24 A CA -0.106 51.919 52.037 -0.020 0.000 1.561 24 A CB -1.065 17.897 19.000 -0.063 0.000 0.167 24 A HN 1.073 nan 8.150 nan 0.000 0.543 25 G N 1.001 109.810 108.800 0.014 0.000 4.084 25 G HA2 0.468 4.429 3.960 0.000 0.000 0.293 25 G HA3 0.468 4.429 3.960 0.000 0.000 0.293 25 G C 0.622 175.526 174.900 0.006 0.000 1.303 25 G CA 1.233 46.337 45.100 0.006 0.000 1.289 25 G HN 1.176 nan 8.290 nan 0.000 0.609 26 T N -5.748 108.793 114.554 -0.021 0.000 3.270 26 T HA 0.305 4.655 4.350 0.000 0.000 0.279 26 T C 1.617 176.156 174.700 -0.268 0.000 0.857 26 T CA 0.697 62.775 62.100 -0.037 0.000 0.849 26 T CB 0.050 68.992 68.868 0.124 0.000 1.241 26 T HN 1.385 nan 8.240 nan 0.000 0.663 27 G N 1.355 110.003 108.800 -0.254 0.000 2.195 27 G HA2 -0.184 3.776 3.960 0.000 0.000 0.246 27 G HA3 -0.184 3.776 3.960 0.000 0.000 0.246 27 G C -0.151 174.476 174.900 -0.455 0.000 0.984 27 G CA -0.099 44.751 45.100 -0.416 0.000 0.633 27 G HN 0.619 nan 8.290 nan 0.000 0.525 28 F N 2.766 122.755 119.950 0.065 0.000 2.458 28 F HA 0.516 5.043 4.527 0.000 0.000 0.336 28 F C -1.686 174.208 175.800 0.157 0.000 1.114 28 F CA -2.506 55.566 58.000 0.120 0.000 0.987 28 F CB 2.239 41.308 39.000 0.115 0.000 1.130 28 F HN -0.164 nan 8.300 nan 0.000 0.458 29 P HA 0.007 nan 4.420 nan 0.000 0.268 29 P C -0.387 177.203 177.300 0.484 0.000 1.205 29 P CA 0.089 63.284 63.100 0.158 0.000 0.771 29 P CB 0.300 32.085 31.700 0.141 0.000 0.858 30 F N -0.125 119.942 119.950 0.194 0.000 3.027 30 F HA -0.234 4.293 4.527 0.000 0.000 0.276 30 F C 1.375 177.474 175.800 0.498 0.000 0.967 30 F CA 0.619 58.757 58.000 0.230 0.000 0.929 30 F CB -2.431 36.533 39.000 -0.060 0.000 0.873 30 F HN 0.434 nan 8.300 nan 0.000 0.787 31 A N -1.444 121.655 122.820 0.465 0.000 2.147 31 A HA -0.003 4.318 4.320 0.000 0.000 0.211 31 A C 1.128 178.877 177.584 0.274 0.000 1.160 31 A CA 0.168 52.428 52.037 0.372 0.000 0.781 31 A CB -0.202 18.982 19.000 0.307 0.000 0.842 31 A HN 0.570 nan 8.150 nan 0.000 0.475 32 H N 1.734 120.920 119.070 0.193 0.000 3.034 32 H HA 0.034 4.590 4.556 0.000 0.000 0.324 32 H C -1.464 173.953 175.328 0.149 0.000 1.015 32 H CA -0.803 55.328 56.048 0.137 0.000 1.429 32 H CB 1.088 30.915 29.762 0.108 0.000 1.429 32 H HN 0.117 nan 8.280 nan 0.000 0.585 33 P HA -0.133 nan 4.420 nan 0.000 0.220 33 P C 0.635 178.029 177.300 0.157 0.000 1.144 33 P CA 1.427 64.534 63.100 0.011 0.000 0.800 33 P CB 0.099 31.736 31.700 -0.104 0.000 0.772 34 A N -1.265 121.783 122.820 0.380 0.000 2.307 34 A HA 0.056 4.376 4.320 0.000 0.000 0.218 34 A C 0.969 178.690 177.584 0.230 0.000 1.228 34 A CA -0.229 51.987 52.037 0.299 0.000 0.857 34 A CB -0.765 18.428 19.000 0.321 0.000 0.897 34 A HN 0.106 nan 8.150 nan 0.000 0.495 35 N N 0.808 119.671 118.700 0.272 0.000 2.434 35 N HA 0.179 4.919 4.740 0.000 0.000 0.272 35 N C 0.256 175.865 175.510 0.165 0.000 1.040 35 N CA -0.281 52.901 53.050 0.221 0.000 0.956 35 N CB 0.751 39.430 38.487 0.320 0.000 1.108 35 N HN 0.291 nan 8.380 nan 0.000 0.481 36 R N 2.671 123.208 120.500 0.062 0.000 2.356 36 R HA 0.044 4.384 4.340 0.000 0.000 0.234 36 R C 1.122 177.329 176.300 -0.156 0.000 0.929 36 R CA -0.263 55.824 56.100 -0.023 0.000 1.084 36 R CB -0.132 30.126 30.300 -0.070 0.000 1.105 36 R HN 0.512 nan 8.270 nan 0.000 0.515 37 F N 0.888 120.575 119.950 -0.437 0.000 2.025 37 F HA -0.250 4.277 4.527 0.000 0.000 0.297 37 F C 1.383 176.733 175.800 -0.750 0.000 1.132 37 F CA 1.513 58.987 58.000 -0.876 0.000 1.191 37 F CB -0.346 37.666 39.000 -1.646 0.000 0.963 37 F HN -0.011 nan 8.300 nan 0.000 0.481 38 W N 0.781 121.864 121.300 -0.362 0.000 2.318 38 W HA -0.227 4.434 4.660 0.000 0.000 0.313 38 W C 2.711 179.040 176.519 -0.317 0.000 1.221 38 W CA 1.701 58.809 57.345 -0.395 0.000 1.266 38 W CB -0.830 28.543 29.460 -0.144 0.000 1.150 38 W HN 0.008 nan 8.180 nan 0.000 0.496 39 K N 0.522 120.926 120.400 0.006 0.000 2.026 39 K HA -0.185 4.135 4.320 0.000 0.000 0.208 39 K C 1.783 178.313 176.600 -0.117 0.000 1.048 39 K CA 1.870 58.162 56.287 0.008 0.000 0.929 39 K CB -0.488 32.017 32.500 0.009 0.000 0.713 39 K HN -0.007 nan 8.250 nan 0.000 0.439 40 V N 2.667 122.394 119.914 -0.312 0.000 2.295 40 V HA -0.273 3.848 4.120 0.000 0.000 0.246 40 V C 2.308 178.143 176.094 -0.432 0.000 1.049 40 V CA 2.102 64.128 62.300 -0.457 0.000 1.024 40 V CB -0.604 30.760 31.823 -0.766 0.000 0.648 40 V HN 0.547 nan 8.190 nan 0.000 0.447 41 I N -1.581 118.653 120.570 -0.560 0.000 2.361 41 I HA -0.244 3.926 4.170 0.000 0.000 0.251 41 I C 2.523 178.589 176.117 -0.086 0.000 1.133 41 I CA 2.129 63.236 61.300 -0.322 0.000 1.413 41 I CB -0.768 36.807 38.000 -0.708 0.000 1.073 41 I HN 0.360 nan 8.210 nan 0.000 0.424 42 Y N 2.551 122.713 120.300 -0.229 0.000 2.060 42 Y HA -0.250 4.300 4.550 0.000 0.000 0.276 42 Y C 2.669 178.490 175.900 -0.132 0.000 1.127 42 Y CA 1.832 59.837 58.100 -0.159 0.000 1.104 42 Y CB -1.043 37.334 38.460 -0.138 0.000 0.983 42 Y HN 0.239 nan 8.280 nan 0.000 0.483 43 Q N 0.028 119.511 119.800 -0.528 0.000 2.248 43 Q HA -0.184 4.157 4.340 0.000 0.000 0.208 43 Q C 2.211 177.993 176.000 -0.363 0.000 0.984 43 Q CA 1.365 56.824 55.803 -0.574 0.000 0.875 43 Q CB -0.414 28.118 28.738 -0.344 0.000 0.910 43 Q HN 0.642 nan 8.270 nan 0.000 0.433 44 A N -0.134 122.539 122.820 -0.245 0.000 2.169 44 A HA 0.279 4.600 4.320 0.000 0.000 0.212 44 A C 1.545 178.938 177.584 -0.318 0.000 1.153 44 A CA 0.867 52.791 52.037 -0.189 0.000 0.756 44 A CB -0.026 18.987 19.000 0.021 0.000 0.813 44 A HN 0.465 nan 8.150 nan 0.000 0.471 45 G N -2.249 106.380 108.800 -0.284 0.000 2.144 45 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 45 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 45 G C 0.466 175.215 174.900 -0.250 0.000 0.988 45 G CA 0.315 45.248 45.100 -0.279 0.000 0.659 45 G HN 0.410 nan 8.290 nan 0.000 0.522 46 F N 1.587 121.494 119.950 -0.071 0.000 2.615 46 F HA 0.267 4.794 4.527 0.000 0.000 0.297 46 F C 1.892 177.639 175.800 -0.089 0.000 1.124 46 F CA 1.539 59.524 58.000 -0.024 0.000 1.451 46 F CB 0.462 39.470 39.000 0.014 0.000 1.103 46 F HN 0.400 nan 8.300 nan 0.000 0.569 47 T N -3.688 110.846 114.554 -0.034 0.000 2.865 47 T HA 0.305 4.655 4.350 0.000 0.000 0.294 47 T C -0.077 174.620 174.700 -0.006 0.000 1.119 47 T CA -0.528 61.326 62.100 -0.409 0.000 1.007 47 T CB 1.914 70.338 68.868 -0.740 0.000 1.225 47 T HN 0.068 nan 8.240 nan 0.000 0.515 48 D N -0.651 119.817 120.400 0.112 0.000 2.360 48 D HA 0.163 4.803 4.640 0.000 0.000 0.210 48 D C 0.699 177.109 176.300 0.184 0.000 1.047 48 D CA -0.253 53.889 54.000 0.236 0.000 0.854 48 D CB 0.222 41.179 40.800 0.261 0.000 0.936 48 D HN 0.816 nan 8.370 nan 0.000 0.514 49 R N -1.424 119.062 120.500 -0.025 0.000 2.752 49 R HA 0.324 4.665 4.340 0.000 0.000 0.271 49 R C -1.293 174.683 176.300 -0.539 0.000 1.026 49 R CA -1.028 54.803 56.100 -0.448 0.000 0.901 49 R CB 0.662 30.812 30.300 -0.251 0.000 1.243 49 R HN -0.043 nan 8.270 nan 0.000 0.463 50 Q N 2.250 121.611 119.800 -0.731 0.000 2.344 50 Q HA 0.234 4.574 4.340 0.000 0.000 0.253 50 Q C -0.302 175.541 176.000 -0.261 0.000 1.050 50 Q CA -0.402 55.172 55.803 -0.381 0.000 0.912 50 Q CB 0.650 29.193 28.738 -0.325 0.000 1.258 50 Q HN 0.435 nan 8.270 nan 0.000 0.443 51 L N 2.811 123.922 121.223 -0.187 0.000 2.473 51 L HA 0.168 4.509 4.340 0.000 0.000 0.265 51 L C 0.405 176.969 176.870 -0.509 0.000 1.243 51 L CA 0.486 55.147 54.840 -0.299 0.000 0.822 51 L CB 0.245 42.167 42.059 -0.228 0.000 1.101 51 L HN 0.566 nan 8.230 nan 0.000 0.507 52 K N 0.895 120.913 120.400 -0.637 0.000 2.208 52 K HA 0.285 4.606 4.320 0.000 0.000 0.247 52 K C -1.800 174.173 176.600 -1.045 0.000 0.953 52 K CA -1.691 54.172 56.287 -0.707 0.000 0.837 52 K CB 1.752 33.982 32.500 -0.452 0.000 1.131 52 K HN 0.159 nan 8.250 nan 0.000 0.431 53 P HA -0.219 nan 4.420 nan 0.000 0.216 53 P C 0.545 177.289 177.300 -0.926 0.000 1.154 53 P CA 1.519 64.186 63.100 -0.722 0.000 0.865 53 P CB 0.275 31.885 31.700 -0.151 0.000 0.789 54 Q N -0.325 118.863 119.800 -1.020 0.000 2.297 54 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 54 Q C 1.205 176.687 176.000 -0.863 0.000 0.981 54 Q CA 1.174 56.135 55.803 -1.403 0.000 0.876 54 Q CB -0.776 27.559 28.738 -0.671 0.000 0.921 54 Q HN 0.498 nan 8.270 nan 0.000 0.446 55 E N -0.140 119.698 120.200 -0.603 0.000 2.419 55 E HA 0.261 4.612 4.350 0.000 0.000 0.190 55 E C 1.184 177.688 176.600 -0.160 0.000 1.040 55 E CA 0.218 56.428 56.400 -0.318 0.000 0.900 55 E CB 0.244 29.761 29.700 -0.306 0.000 1.054 55 E HN 0.327 nan 8.360 nan 0.000 0.462 56 A N 1.525 124.239 122.820 -0.177 0.000 1.927 56 A HA -0.278 4.042 4.320 0.000 0.000 0.220 56 A C 2.164 179.928 177.584 0.299 0.000 1.185 56 A CA 1.324 53.490 52.037 0.215 0.000 0.639 56 A CB -0.229 19.026 19.000 0.426 0.000 0.820 56 A HN 0.142 nan 8.150 nan 0.000 0.451 57 Q N -1.148 118.786 119.800 0.223 0.000 2.234 57 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 57 Q C 1.732 177.852 176.000 0.200 0.000 0.980 57 Q CA 1.816 57.741 55.803 0.202 0.000 0.869 57 Q CB -0.577 28.257 28.738 0.160 0.000 0.912 57 Q HN 0.957 nan 8.270 nan 0.000 0.436 58 H N 0.329 119.480 119.070 0.136 0.000 2.518 58 H HA -0.012 4.544 4.556 0.000 0.000 0.289 58 H C 1.871 177.372 175.328 0.287 0.000 1.051 58 H CA 0.640 56.784 56.048 0.160 0.000 1.280 58 H CB -0.060 29.785 29.762 0.139 0.000 1.380 58 H HN 0.128 nan 8.280 nan 0.000 0.566 59 L N -0.270 121.190 121.223 0.394 0.000 2.127 59 L HA -0.226 4.114 4.340 0.000 0.000 0.211 59 L C 2.101 179.147 176.870 0.293 0.000 1.089 59 L CA 0.880 55.975 54.840 0.424 0.000 0.757 59 L CB -0.289 42.016 42.059 0.411 0.000 0.899 59 L HN 0.407 nan 8.230 nan 0.000 0.434 60 L N -0.689 120.627 121.223 0.155 0.000 2.083 60 L HA -0.248 4.092 4.340 0.000 0.000 0.209 60 L C 2.066 178.931 176.870 -0.008 0.000 1.083 60 L CA 1.090 55.969 54.840 0.065 0.000 0.752 60 L CB -0.717 41.358 42.059 0.026 0.000 0.899 60 L HN 0.320 nan 8.230 nan 0.000 0.433 61 D N -0.551 119.758 120.400 -0.151 0.000 2.265 61 D HA -0.192 4.448 4.640 0.000 0.000 0.208 61 D C 1.269 177.377 176.300 -0.319 0.000 0.977 61 D CA 1.472 55.262 54.000 -0.349 0.000 0.871 61 D CB -0.068 40.252 40.800 -0.801 0.000 0.925 61 D HN 0.436 nan 8.370 nan 0.000 0.485 62 Y N -0.274 120.034 120.300 0.013 0.000 2.555 62 Y HA 0.284 4.834 4.550 0.000 0.000 0.259 62 Y C 0.257 176.212 175.900 0.093 0.000 1.179 62 Y CA -0.432 57.720 58.100 0.086 0.000 1.230 62 Y CB 0.191 38.747 38.460 0.160 0.000 1.146 62 Y HN -0.292 nan 8.280 nan 0.000 0.526 63 R N -0.596 119.997 120.500 0.156 0.000 3.336 63 R HA -0.203 4.137 4.340 0.000 0.000 0.260 63 R C -1.094 175.286 176.300 0.134 0.000 1.032 63 R CA 0.504 56.672 56.100 0.113 0.000 0.693 63 R CB -2.225 28.129 30.300 0.091 0.000 1.134 63 R HN 0.288 nan 8.270 nan 0.000 0.433 64 C N -0.989 118.413 119.300 0.171 0.000 2.712 64 C HA 0.850 5.310 4.460 0.000 0.000 0.308 64 C C 0.868 175.952 174.990 0.158 0.000 1.201 64 C CA -0.179 58.937 59.018 0.163 0.000 1.554 64 C CB 2.035 29.951 27.740 0.294 0.000 2.117 64 C HN 0.653 nan 8.230 nan 0.000 0.480 65 G N 0.879 109.747 108.800 0.113 0.000 2.605 65 G HA2 0.758 4.718 3.960 0.000 0.000 0.296 65 G HA3 0.758 4.718 3.960 0.000 0.000 0.296 65 G C -1.796 173.219 174.900 0.191 0.000 1.304 65 G CA -0.320 44.848 45.100 0.113 0.000 0.941 65 G HN 0.677 nan 8.290 nan 0.000 0.475 66 V N -0.304 119.718 119.914 0.180 0.000 2.789 66 V HA 0.868 4.988 4.120 0.000 0.000 0.311 66 V C 0.079 176.243 176.094 0.117 0.000 1.073 66 V CA -0.433 61.991 62.300 0.206 0.000 0.921 66 V CB 1.780 33.764 31.823 0.268 0.000 1.009 66 V HN 1.080 nan 8.190 nan 0.000 0.426 67 T N 2.719 117.332 114.554 0.099 0.000 2.648 67 T HA 0.623 4.974 4.350 0.000 0.000 0.304 67 T C -2.056 172.666 174.700 0.037 0.000 1.312 67 T CA -0.629 61.505 62.100 0.057 0.000 1.023 67 T CB 1.991 70.896 68.868 0.061 0.000 1.612 67 T HN 0.906 nan 8.240 nan 0.000 0.487 68 K N 1.546 121.960 120.400 0.023 0.000 2.502 68 K HA 0.496 4.816 4.320 0.000 0.000 0.257 68 K C 0.409 177.026 176.600 0.028 0.000 0.938 68 K CA -0.902 55.391 56.287 0.010 0.000 0.819 68 K CB 1.527 34.003 32.500 -0.040 0.000 1.333 68 K HN 0.615 nan 8.250 nan 0.000 0.434 69 L N -0.078 121.170 121.223 0.040 0.000 2.612 69 L HA 0.313 4.653 4.340 0.000 0.000 0.230 69 L C -1.010 175.855 176.870 -0.009 0.000 1.140 69 L CA -0.235 54.620 54.840 0.025 0.000 0.896 69 L CB 0.336 42.426 42.059 0.051 0.000 1.065 69 L HN 0.276 nan 8.230 nan 0.000 0.447 70 V N 1.347 121.256 119.914 -0.008 0.000 2.808 70 V HA 0.354 4.474 4.120 0.000 0.000 0.308 70 V C -1.390 174.695 176.094 -0.015 0.000 1.099 70 V CA -0.583 61.708 62.300 -0.015 0.000 0.920 70 V CB 2.184 34.000 31.823 -0.012 0.000 1.014 70 V HN 0.372 nan 8.190 nan 0.000 0.425 71 D N 3.242 123.634 120.400 -0.013 0.000 2.613 71 D HA 0.638 5.278 4.640 0.000 0.000 0.312 71 D C -0.109 176.184 176.300 -0.011 0.000 1.202 71 D CA -0.113 53.880 54.000 -0.012 0.000 0.825 71 D CB 1.142 41.938 40.800 -0.007 0.000 1.113 71 D HN 0.977 nan 8.370 nan 0.000 0.502 72 R N 0.101 120.594 120.500 -0.012 0.000 7.717 72 R HA 0.381 4.721 4.340 0.000 0.000 0.243 72 R C -2.805 173.490 176.300 -0.009 0.000 0.849 72 R CA -0.578 55.515 56.100 -0.010 0.000 1.889 72 R CB -2.563 27.732 30.300 -0.008 0.000 1.146 72 R HN 0.254 nan 8.270 nan 0.000 0.933 79 E N 0.174 120.377 120.200 0.005 0.000 2.766 79 E HA 0.441 4.792 4.350 0.000 0.000 0.261 79 E C -0.512 176.092 176.600 0.008 0.000 1.427 79 E CA -0.099 56.305 56.400 0.007 0.000 1.085 79 E CB 0.823 30.527 29.700 0.007 0.000 1.074 79 E HN 0.302 nan 8.360 nan 0.000 0.651 80 V N 0.980 120.901 119.914 0.011 0.000 5.208 80 V HA 0.082 4.202 4.120 0.000 0.000 0.255 80 V C -1.370 174.735 176.094 0.017 0.000 0.982 80 V CA -0.136 62.171 62.300 0.012 0.000 1.480 80 V CB 0.817 32.647 31.823 0.011 0.000 0.402 80 V HN 0.557 nan 8.190 nan 0.000 0.450 81 S N 3.546 119.257 115.700 0.020 0.000 2.607 81 S HA 0.590 5.060 4.470 0.000 0.000 0.303 81 S C 1.152 175.781 174.600 0.048 0.000 1.086 81 S CA 0.028 58.246 58.200 0.029 0.000 0.995 81 S CB 2.135 65.349 63.200 0.024 0.000 1.084 81 S HN 0.742 nan 8.310 nan 0.000 0.507 82 K N 1.243 121.689 120.400 0.076 0.000 2.195 82 K HA -0.357 3.963 4.320 0.000 0.000 0.216 82 K C 2.053 178.771 176.600 0.196 0.000 1.039 82 K CA 2.770 59.164 56.287 0.179 0.000 0.940 82 K CB -0.478 32.121 32.500 0.165 0.000 0.778 82 K HN 0.659 nan 8.250 nan 0.000 0.475 83 Q N 0.226 120.071 119.800 0.075 0.000 1.991 83 Q HA -0.280 4.061 4.340 0.000 0.000 0.213 83 Q C 2.015 178.047 176.000 0.054 0.000 1.022 83 Q CA 2.390 58.214 55.803 0.035 0.000 0.877 83 Q CB -0.342 28.403 28.738 0.012 0.000 0.970 83 Q HN 0.410 nan 8.270 nan 0.000 0.414 84 E N 0.313 120.535 120.200 0.037 0.000 2.347 84 E HA -0.043 4.307 4.350 0.000 0.000 0.196 84 E C 1.865 178.470 176.600 0.008 0.000 1.008 84 E CA 0.429 56.840 56.400 0.018 0.000 0.852 84 E CB 0.056 29.759 29.700 0.006 0.000 0.783 84 E HN 0.291 nan 8.360 nan 0.000 0.505 85 L N 0.070 121.304 121.223 0.019 0.000 2.095 85 L HA -0.108 4.233 4.340 0.000 0.000 0.204 85 L C 2.246 179.033 176.870 -0.139 0.000 1.080 85 L CA 1.015 55.816 54.840 -0.066 0.000 0.759 85 L CB -0.388 41.610 42.059 -0.102 0.000 0.914 85 L HN 0.333 nan 8.230 nan 0.000 0.439 86 H N -0.403 118.611 119.070 -0.094 0.000 2.363 86 H HA -0.040 4.517 4.556 0.000 0.000 0.301 86 H C 2.296 177.547 175.328 -0.130 0.000 1.074 86 H CA 1.186 57.158 56.048 -0.127 0.000 1.354 86 H CB 0.179 29.884 29.762 -0.095 0.000 1.397 86 H HN 0.345 nan 8.280 nan 0.000 0.516 87 A N 1.164 124.007 122.820 0.038 0.000 1.883 87 A HA -0.130 4.190 4.320 0.000 0.000 0.217 87 A C 2.798 180.351 177.584 -0.052 0.000 1.186 87 A CA 1.684 53.715 52.037 -0.011 0.000 0.624 87 A CB -1.241 17.756 19.000 -0.004 0.000 0.822 87 A HN 0.463 nan 8.150 nan 0.000 0.444 88 G N -0.688 108.074 108.800 -0.063 0.000 2.418 88 G HA2 0.008 3.969 3.960 0.000 0.000 0.217 88 G HA3 0.008 3.969 3.960 0.000 0.000 0.217 88 G C 1.566 176.379 174.900 -0.146 0.000 1.158 88 G CA 1.316 46.369 45.100 -0.078 0.000 0.771 88 G HN 0.759 nan 8.290 nan 0.000 0.545 89 G N 0.788 109.430 108.800 -0.263 0.000 2.476 89 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 89 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 89 G C 1.983 176.677 174.900 -0.343 0.000 1.164 89 G CA 0.997 45.788 45.100 -0.515 0.000 0.768 89 G HN 0.272 nan 8.290 nan 0.000 0.560 90 R N 0.920 121.297 120.500 -0.205 0.000 2.088 90 R HA -0.063 4.277 4.340 0.000 0.000 0.232 90 R C 2.652 178.910 176.300 -0.071 0.000 1.136 90 R CA 1.633 57.665 56.100 -0.114 0.000 0.926 90 R CB -0.934 29.325 30.300 -0.068 0.000 0.837 90 R HN 0.459 nan 8.270 nan 0.000 0.429 91 K N 0.727 121.095 120.400 -0.054 0.000 2.113 91 K HA -0.170 4.150 4.320 0.000 0.000 0.208 91 K C 2.153 178.750 176.600 -0.005 0.000 1.047 91 K CA 1.264 57.538 56.287 -0.021 0.000 0.928 91 K CB -0.443 32.049 32.500 -0.013 0.000 0.716 91 K HN 0.010 nan 8.250 nan 0.000 0.446 92 L N 1.999 123.208 121.223 -0.024 0.000 1.970 92 L HA -0.157 4.184 4.340 0.000 0.000 0.212 92 L C 2.082 178.986 176.870 0.057 0.000 1.071 92 L CA 1.591 56.444 54.840 0.021 0.000 0.751 92 L CB -0.405 41.658 42.059 0.006 0.000 0.889 92 L HN 0.139 nan 8.230 nan 0.000 0.432 93 I N -0.422 120.164 120.570 0.027 0.000 2.248 93 I HA -0.324 3.846 4.170 0.000 0.000 0.248 93 I C 2.418 178.574 176.117 0.064 0.000 1.107 93 I CA 1.622 62.973 61.300 0.085 0.000 1.373 93 I CB -0.790 37.251 38.000 0.069 0.000 1.055 93 I HN 0.444 nan 8.210 nan 0.000 0.418 94 E N 1.445 121.664 120.200 0.031 0.000 2.058 94 E HA -0.246 4.104 4.350 0.000 0.000 0.194 94 E C 2.188 178.804 176.600 0.027 0.000 0.997 94 E CA 1.345 57.757 56.400 0.019 0.000 0.801 94 E CB -0.180 29.523 29.700 0.004 0.000 0.746 94 E HN 0.533 nan 8.360 nan 0.000 0.450 95 K N 0.433 120.871 120.400 0.063 0.000 2.063 95 K HA -0.134 4.186 4.320 0.000 0.000 0.208 95 K C 2.141 178.837 176.600 0.160 0.000 1.048 95 K CA 1.047 57.409 56.287 0.124 0.000 0.928 95 K CB -0.072 32.535 32.500 0.179 0.000 0.713 95 K HN 0.108 nan 8.250 nan 0.000 0.442 96 I N 1.556 122.210 120.570 0.141 0.000 2.493 96 I HA -0.180 3.990 4.170 0.000 0.000 0.254 96 I C 1.830 178.005 176.117 0.098 0.000 1.160 96 I CA 1.486 62.872 61.300 0.142 0.000 1.445 96 I CB -0.825 37.260 38.000 0.141 0.000 1.086 96 I HN 0.248 nan 8.210 nan 0.000 0.433 97 E N 0.311 120.547 120.200 0.060 0.000 2.152 97 E HA -0.199 4.151 4.350 0.000 0.000 0.192 97 E C 1.703 178.290 176.600 -0.022 0.000 0.983 97 E CA 0.749 57.165 56.400 0.026 0.000 0.818 97 E CB 0.097 29.807 29.700 0.017 0.000 0.758 97 E HN 0.390 nan 8.360 nan 0.000 0.467 98 D N 0.259 120.613 120.400 -0.077 0.000 2.083 98 D HA -0.156 4.484 4.640 0.000 0.000 0.199 98 D C 1.503 177.653 176.300 -0.250 0.000 0.980 98 D CA 1.345 55.197 54.000 -0.246 0.000 0.851 98 D CB -0.155 40.369 40.800 -0.459 0.000 0.997 98 D HN 0.198 nan 8.370 nan 0.000 0.449 99 Y N 0.863 121.180 120.300 0.028 0.000 2.544 99 Y HA 0.029 4.579 4.550 0.000 0.000 0.286 99 Y C 0.474 176.389 175.900 0.026 0.000 1.141 99 Y CA 0.350 58.466 58.100 0.027 0.000 1.299 99 Y CB -0.653 37.825 38.460 0.029 0.000 1.030 99 Y HN 0.153 nan 8.280 nan 0.000 0.543 100 Q N 1.297 121.187 119.800 0.149 0.000 2.324 100 Q HA -0.185 4.155 4.340 0.000 0.000 0.328 100 Q C -2.724 173.333 176.000 0.095 0.000 1.193 100 Q CA -0.297 55.568 55.803 0.103 0.000 1.059 100 Q CB -1.213 27.563 28.738 0.064 0.000 1.179 100 Q HN 0.250 nan 8.270 nan 0.000 0.294 101 P HA -0.034 nan 4.420 nan 0.000 0.279 101 P C 0.064 177.385 177.300 0.036 0.000 1.282 101 P CA -0.222 62.909 63.100 0.052 0.000 0.788 101 P CB 0.761 32.475 31.700 0.023 0.000 1.139 102 Q N -0.586 119.225 119.800 0.019 0.000 2.084 102 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 102 Q C 0.574 176.589 176.000 0.026 0.000 0.978 102 Q CA 1.408 57.225 55.803 0.023 0.000 0.844 102 Q CB -0.107 28.640 28.738 0.015 0.000 0.898 102 Q HN 0.579 nan 8.270 nan 0.000 0.426 103 A N 0.015 122.823 122.820 -0.021 0.000 2.594 103 A HA 0.579 4.900 4.320 0.000 0.000 0.295 103 A C -1.952 175.582 177.584 -0.082 0.000 1.071 103 A CA -0.702 51.326 52.037 -0.016 0.000 0.685 103 A CB 1.457 20.407 19.000 -0.085 0.000 1.285 103 A HN 0.125 nan 8.150 nan 0.000 0.405 104 L N 1.356 122.568 121.223 -0.018 0.000 2.341 104 L HA 0.884 5.224 4.340 0.000 0.000 0.278 104 L C -0.104 176.742 176.870 -0.041 0.000 1.005 104 L CA -0.183 54.632 54.840 -0.042 0.000 0.818 104 L CB 1.583 43.666 42.059 0.040 0.000 1.259 104 L HN 1.201 nan 8.230 nan 0.000 0.418 105 A N 6.355 129.107 122.820 -0.112 0.000 2.319 105 A HA 0.737 5.057 4.320 0.000 0.000 0.310 105 A C -0.928 176.685 177.584 0.047 0.000 1.152 105 A CA -0.569 51.438 52.037 -0.050 0.000 0.783 105 A CB 0.538 19.438 19.000 -0.167 0.000 1.184 105 A HN 0.567 nan 8.150 nan 0.000 0.474 106 I N 3.543 124.154 120.570 0.068 0.000 2.331 106 I HA 0.172 4.342 4.170 0.000 0.000 0.292 106 I C 0.050 176.265 176.117 0.165 0.000 0.998 106 I CA -0.199 61.184 61.300 0.139 0.000 1.267 106 I CB 1.125 39.225 38.000 0.166 0.000 1.386 106 I HN 0.557 nan 8.210 nan 0.000 0.476 107 L N 6.475 127.816 121.223 0.197 0.000 2.583 107 L HA 0.478 4.819 4.340 0.000 0.000 0.239 107 L C 0.520 177.539 176.870 0.249 0.000 1.347 107 L CA -0.212 54.763 54.840 0.225 0.000 1.246 107 L CB -0.463 41.736 42.059 0.235 0.000 1.496 107 L HN 0.872 nan 8.230 nan 0.000 0.413 108 G N 0.364 109.342 108.800 0.297 0.000 2.169 108 G HA2 0.028 3.989 3.960 0.000 0.000 0.286 108 G HA3 0.028 3.989 3.960 0.000 0.000 0.286 108 G C -0.254 174.760 174.900 0.191 0.000 1.742 108 G CA -0.635 44.639 45.100 0.290 0.000 0.904 108 G HN 0.219 nan 8.290 nan 0.000 0.735 109 K N 0.901 121.329 120.400 0.047 0.000 1.973 109 K HA -0.031 4.289 4.320 0.000 0.000 0.210 109 K C 2.365 178.945 176.600 -0.032 0.000 1.045 109 K CA 2.053 58.186 56.287 -0.257 0.000 0.937 109 K CB -0.146 31.934 32.500 -0.699 0.000 0.721 109 K HN 0.536 nan 8.250 nan 0.000 0.438 110 Q N -0.235 119.557 119.800 -0.013 0.000 2.181 110 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 110 Q C 2.094 178.121 176.000 0.045 0.000 0.980 110 Q CA 1.377 57.189 55.803 0.014 0.000 0.862 110 Q CB -0.187 28.563 28.738 0.020 0.000 0.905 110 Q HN 0.474 nan 8.270 nan 0.000 0.429 111 A N 0.357 123.228 122.820 0.085 0.000 1.930 111 A HA -0.206 4.115 4.320 0.000 0.000 0.217 111 A C 1.886 179.556 177.584 0.144 0.000 1.175 111 A CA 1.272 53.367 52.037 0.095 0.000 0.627 111 A CB -0.690 18.384 19.000 0.122 0.000 0.815 111 A HN 0.542 nan 8.150 nan 0.000 0.443 112 Y N 0.589 120.926 120.300 0.062 0.000 2.184 112 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 112 Y C 2.129 178.086 175.900 0.094 0.000 1.129 112 Y CA 1.988 60.165 58.100 0.128 0.000 1.144 112 Y CB -0.403 38.057 38.460 0.001 0.000 0.995 112 Y HN 0.427 nan 8.280 nan 0.000 0.513 113 E N 0.190 120.381 120.200 -0.014 0.000 2.086 113 E HA -0.312 4.038 4.350 0.000 0.000 0.200 113 E C 2.148 178.639 176.600 -0.181 0.000 1.012 113 E CA 2.094 58.407 56.400 -0.145 0.000 0.812 113 E CB -0.133 29.547 29.700 -0.033 0.000 0.743 113 E HN 0.672 nan 8.360 nan 0.000 0.453 114 Q N -0.619 119.097 119.800 -0.140 0.000 1.896 114 Q HA -0.067 4.273 4.340 0.000 0.000 0.205 114 Q C 2.442 178.086 176.000 -0.593 0.000 0.978 114 Q CA 1.054 56.701 55.803 -0.260 0.000 0.850 114 Q CB -0.523 28.133 28.738 -0.137 0.000 0.908 114 Q HN 0.375 nan 8.270 nan 0.000 0.431 115 G N 0.204 108.754 108.800 -0.416 0.000 2.626 115 G HA2 -0.255 3.705 3.960 0.000 0.000 0.224 115 G HA3 -0.255 3.705 3.960 0.000 0.000 0.224 115 G C 0.752 175.274 174.900 -0.630 0.000 1.095 115 G CA 1.129 45.934 45.100 -0.490 0.000 0.738 115 G HN 0.252 nan 8.290 nan 0.000 0.600 116 F N 0.221 119.912 119.950 -0.431 0.000 2.668 116 F HA 0.327 4.854 4.527 0.000 0.000 0.301 116 F C 1.331 176.937 175.800 -0.323 0.000 1.106 116 F CA -0.043 57.736 58.000 -0.368 0.000 1.289 116 F CB 0.405 39.093 39.000 -0.519 0.000 1.006 116 F HN -0.005 nan 8.300 nan 0.000 0.535 117 S N 1.175 116.772 115.700 -0.171 0.000 3.486 117 S HA -0.203 4.267 4.470 0.000 0.000 0.371 117 S C 0.216 174.783 174.600 -0.054 0.000 1.001 117 S CA 0.352 58.546 58.200 -0.010 0.000 1.164 117 S CB -1.210 62.066 63.200 0.126 0.000 0.911 117 S HN 0.387 nan 8.310 nan 0.000 0.472 118 Q N -0.275 119.430 119.800 -0.158 0.000 2.252 118 Q HA 0.896 5.236 4.340 0.000 0.000 0.256 118 Q C 0.467 176.414 176.000 -0.088 0.000 1.020 118 Q CA -0.365 55.353 55.803 -0.142 0.000 0.913 118 Q CB 1.336 29.904 28.738 -0.283 0.000 1.286 118 Q HN 0.627 nan 8.270 nan 0.000 0.480 119 R N -1.549 118.924 120.500 -0.044 0.000 2.680 119 R HA 0.585 4.925 4.340 0.000 0.000 0.269 119 R C 0.516 176.804 176.300 -0.021 0.000 1.026 119 R CA -0.095 55.989 56.100 -0.028 0.000 0.889 119 R CB 0.395 30.684 30.300 -0.018 0.000 1.241 119 R HN 1.052 nan 8.270 nan 0.000 0.463 120 G N -0.593 108.190 108.800 -0.028 0.000 2.179 120 G HA2 0.182 4.143 3.960 0.000 0.000 0.257 120 G HA3 0.182 4.143 3.960 0.000 0.000 0.257 120 G C 0.683 175.555 174.900 -0.046 0.000 1.010 120 G CA 0.823 45.902 45.100 -0.036 0.000 0.736 120 G HN 2.305 nan 8.290 nan 0.000 0.513 121 A N -0.538 122.260 122.820 -0.036 0.000 2.462 121 A HA 0.597 4.917 4.320 0.000 0.000 0.243 121 A C 0.596 178.078 177.584 -0.171 0.000 1.076 121 A CA 0.340 52.353 52.037 -0.040 0.000 0.773 121 A CB 0.410 19.480 19.000 0.115 0.000 1.010 121 A HN 0.417 nan 8.150 nan 0.000 0.493 122 Q N 0.274 119.968 119.800 -0.178 0.000 2.248 122 Q HA 0.268 4.608 4.340 0.000 0.000 0.263 122 Q C -0.763 175.098 176.000 -0.232 0.000 1.007 122 Q CA -0.347 55.326 55.803 -0.217 0.000 0.877 122 Q CB 1.092 29.775 28.738 -0.092 0.000 1.315 122 Q HN 0.804 nan 8.270 nan 0.000 0.454 123 W N 0.395 121.668 121.300 -0.045 0.000 2.160 123 W HA 0.265 4.925 4.660 0.000 0.000 0.352 123 W C 1.311 177.778 176.519 -0.087 0.000 1.288 123 W CA 1.636 58.951 57.345 -0.049 0.000 1.279 123 W CB 0.182 29.641 29.460 -0.001 0.000 1.181 123 W HN 0.921 nan 8.180 nan 0.000 0.593 124 G N 0.733 109.696 108.800 0.271 0.000 2.482 124 G HA2 -0.253 3.707 3.960 0.000 0.000 0.214 124 G HA3 -0.253 3.707 3.960 0.000 0.000 0.214 124 G C -0.680 174.027 174.900 -0.322 0.000 1.271 124 G CA -0.700 44.435 45.100 0.058 0.000 0.944 124 G HN 0.557 nan 8.290 nan 0.000 0.568 125 K N 0.701 120.597 120.400 -0.840 0.000 2.350 125 K HA 0.368 4.689 4.320 0.000 0.000 0.279 125 K C -0.011 176.193 176.600 -0.659 0.000 1.027 125 K CA -0.122 55.382 56.287 -1.305 0.000 0.969 125 K CB 0.332 32.001 32.500 -1.386 0.000 0.954 125 K HN 0.438 nan 8.250 nan 0.000 0.474 126 Q N 0.807 120.257 119.800 -0.583 0.000 2.240 126 Q HA 0.172 4.512 4.340 0.000 0.000 0.260 126 Q C 0.961 176.805 176.000 -0.261 0.000 1.018 126 Q CA -0.279 55.316 55.803 -0.346 0.000 0.898 126 Q CB 1.649 30.197 28.738 -0.316 0.000 1.301 126 Q HN 0.838 nan 8.270 nan 0.000 0.469 127 T N -2.526 111.938 114.554 -0.151 0.000 3.031 127 T HA 0.106 4.456 4.350 0.000 0.000 0.254 127 T C 1.003 175.663 174.700 -0.066 0.000 1.060 127 T CA -0.177 61.860 62.100 -0.104 0.000 1.135 127 T CB -0.021 68.804 68.868 -0.071 0.000 0.896 127 T HN 0.276 nan 8.240 nan 0.000 0.472 128 L N 3.766 124.962 121.223 -0.045 0.000 2.499 128 L HA 0.449 4.790 4.340 0.000 0.000 0.281 128 L C 0.213 177.069 176.870 -0.023 0.000 1.234 128 L CA 0.786 55.619 54.840 -0.013 0.000 0.839 128 L CB 0.488 42.558 42.059 0.019 0.000 1.104 128 L HN 0.603 nan 8.230 nan 0.000 0.500 129 T N 1.762 116.320 114.554 0.007 0.000 2.787 129 T HA 0.642 4.992 4.350 0.000 0.000 0.297 129 T C -0.518 174.213 174.700 0.052 0.000 1.221 129 T CA -0.738 61.374 62.100 0.020 0.000 1.006 129 T CB 0.867 69.747 68.868 0.020 0.000 1.328 129 T HN 0.462 nan 8.240 nan 0.000 0.509 130 I N 1.970 122.578 120.570 0.064 0.000 2.563 130 I HA 0.550 4.721 4.170 0.000 0.000 0.276 130 I C 1.160 177.314 176.117 0.062 0.000 1.074 130 I CA -0.235 61.115 61.300 0.083 0.000 1.124 130 I CB 0.485 38.555 38.000 0.116 0.000 1.225 130 I HN 1.307 nan 8.210 nan 0.000 0.482 131 G N 4.596 113.425 108.800 0.049 0.000 2.556 131 G HA2 -0.347 3.614 3.960 0.000 0.000 0.283 131 G HA3 -0.347 3.614 3.960 0.000 0.000 0.283 131 G C 0.797 175.720 174.900 0.039 0.000 1.177 131 G CA 0.489 45.612 45.100 0.039 0.000 0.978 131 G HN 0.657 nan 8.290 nan 0.000 0.554 132 S N -0.806 114.918 115.700 0.039 0.000 2.496 132 S HA 0.267 4.737 4.470 0.000 0.000 0.224 132 S C 1.163 175.793 174.600 0.049 0.000 0.996 132 S CA 1.491 59.715 58.200 0.040 0.000 0.927 132 S CB -0.094 63.128 63.200 0.037 0.000 0.774 132 S HN 1.092 nan 8.310 nan 0.000 0.524 133 T N 3.754 118.341 114.554 0.055 0.000 2.908 133 T HA 0.104 4.455 4.350 0.000 0.000 0.301 133 T C 0.128 174.869 174.700 0.069 0.000 1.019 133 T CA 0.259 62.397 62.100 0.064 0.000 1.152 133 T CB 0.365 69.274 68.868 0.068 0.000 0.966 133 T HN 0.452 nan 8.240 nan 0.000 0.540 134 Q N 1.881 121.740 119.800 0.099 0.000 2.260 134 Q HA 0.545 4.885 4.340 0.000 0.000 0.238 134 Q C -0.281 175.800 176.000 0.135 0.000 0.948 134 Q CA -0.512 55.365 55.803 0.123 0.000 0.895 134 Q CB 1.304 30.196 28.738 0.257 0.000 1.218 134 Q HN 0.581 nan 8.270 nan 0.000 0.470 135 I N 0.968 121.560 120.570 0.036 0.000 2.406 135 I HA 0.334 4.505 4.170 0.000 0.000 0.290 135 I C -1.305 174.762 176.117 -0.083 0.000 0.999 135 I CA -0.548 60.735 61.300 -0.028 0.000 1.124 135 I CB 1.011 38.912 38.000 -0.166 0.000 1.289 135 I HN 0.487 nan 8.210 nan 0.000 0.441 136 W N 5.202 126.369 121.300 -0.222 0.000 2.785 136 W HA 0.563 5.223 4.660 0.000 0.000 0.333 136 W C -0.927 175.444 176.519 -0.247 0.000 1.062 136 W CA -0.642 56.576 57.345 -0.211 0.000 1.233 136 W CB 1.769 31.144 29.460 -0.140 0.000 1.413 136 W HN -0.040 nan 8.180 nan 0.000 0.489 137 V N 5.487 125.385 119.914 -0.026 0.000 2.334 137 V HA 0.472 4.592 4.120 0.000 0.000 0.281 137 V C -0.209 176.068 176.094 0.305 0.000 1.016 137 V CA -0.703 61.587 62.300 -0.016 0.000 0.832 137 V CB 0.456 32.091 31.823 -0.314 0.000 0.999 137 V HN 0.376 nan 8.190 nan 0.000 0.439 138 L N 7.313 128.688 121.223 0.253 0.000 2.341 138 L HA 0.626 4.966 4.340 0.000 0.000 0.267 138 L C -2.420 174.554 176.870 0.174 0.000 1.009 138 L CA -2.180 52.720 54.840 0.101 0.000 0.819 138 L CB 2.788 44.644 42.059 -0.339 0.000 1.323 138 L HN 0.364 nan 8.230 nan 0.000 0.425 139 P HA 0.022 nan 4.420 nan 0.000 0.271 139 P C -0.936 176.456 177.300 0.153 0.000 1.220 139 P CA -0.175 62.831 63.100 -0.157 0.000 0.768 139 P CB 0.553 31.950 31.700 -0.505 0.000 0.848 140 N N 4.447 123.265 118.700 0.197 0.000 2.454 140 N HA 0.013 4.753 4.740 0.000 0.000 0.254 140 N C -1.426 174.165 175.510 0.134 0.000 1.228 140 N CA -1.026 52.143 53.050 0.198 0.000 0.900 140 N CB 0.360 38.957 38.487 0.183 0.000 1.089 140 N HN 0.271 nan 8.380 nan 0.000 0.449 141 P HA 0.015 nan 4.420 nan 0.000 0.240 141 P C -0.057 177.270 177.300 0.045 0.000 1.190 141 P CA 0.002 63.113 63.100 0.018 0.000 0.781 141 P CB 0.192 31.857 31.700 -0.057 0.000 0.931 142 S N 0.162 115.915 115.700 0.089 0.000 2.542 142 S HA 0.024 4.494 4.470 0.000 0.000 0.287 142 S C 1.800 176.427 174.600 0.045 0.000 1.315 142 S CA 0.461 58.707 58.200 0.076 0.000 1.037 142 S CB -0.170 63.066 63.200 0.059 0.000 0.822 142 S HN 0.224 nan 8.310 nan 0.000 0.513 143 G N 2.546 111.367 108.800 0.035 0.000 2.598 143 G HA2 0.039 4.000 3.960 0.000 0.000 0.215 143 G HA3 0.039 4.000 3.960 0.000 0.000 0.215 143 G C 1.054 175.963 174.900 0.014 0.000 1.131 143 G CA 0.247 45.366 45.100 0.032 0.000 0.785 143 G HN 0.699 nan 8.290 nan 0.000 0.539 144 L N 0.576 121.801 121.223 0.003 0.000 2.592 144 L HA 0.211 4.551 4.340 0.000 0.000 0.227 144 L C 1.277 178.162 176.870 0.026 0.000 1.127 144 L CA -0.176 54.668 54.840 0.006 0.000 0.884 144 L CB 0.400 42.453 42.059 -0.009 0.000 1.065 144 L HN 0.123 nan 8.230 nan 0.000 0.457 145 S N 0.318 116.039 115.700 0.034 0.000 2.416 145 S HA 0.155 4.626 4.470 0.000 0.000 0.287 145 S C 1.229 175.849 174.600 0.033 0.000 1.139 145 S CA -0.492 57.736 58.200 0.047 0.000 1.058 145 S CB 0.413 63.645 63.200 0.054 0.000 0.967 145 S HN 0.230 nan 8.310 nan 0.000 0.495 146 R N 2.944 123.467 120.500 0.038 0.000 2.395 146 R HA -0.003 4.338 4.340 0.000 0.000 0.203 146 R C 0.164 176.473 176.300 0.015 0.000 1.076 146 R CA 0.143 56.259 56.100 0.028 0.000 1.059 146 R CB -0.335 29.985 30.300 0.033 0.000 0.860 146 R HN 0.487 nan 8.270 nan 0.000 0.476 147 V N 1.682 121.599 119.914 0.006 0.000 2.655 147 V HA -0.044 4.076 4.120 0.000 0.000 0.300 147 V C 0.828 176.902 176.094 -0.033 0.000 1.044 147 V CA -0.167 62.117 62.300 -0.026 0.000 1.095 147 V CB 1.324 33.110 31.823 -0.061 0.000 0.952 147 V HN 0.267 nan 8.190 nan 0.000 0.485 148 S N 4.545 120.221 115.700 -0.039 0.000 2.592 148 S HA 0.249 4.719 4.470 0.000 0.000 0.271 148 S C 0.864 175.429 174.600 -0.058 0.000 1.326 148 S CA -0.479 57.698 58.200 -0.039 0.000 1.024 148 S CB 1.087 64.267 63.200 -0.033 0.000 0.921 148 S HN 0.676 nan 8.310 nan 0.000 0.527 149 L N 1.582 122.770 121.223 -0.057 0.000 2.043 149 L HA -0.125 4.215 4.340 0.000 0.000 0.212 149 L C 2.481 179.297 176.870 -0.090 0.000 1.075 149 L CA 2.497 57.289 54.840 -0.080 0.000 0.752 149 L CB -1.111 40.908 42.059 -0.066 0.000 0.891 149 L HN 1.033 nan 8.230 nan 0.000 0.432 150 E N -0.381 119.778 120.200 -0.069 0.000 2.031 150 E HA -0.324 4.027 4.350 0.000 0.000 0.193 150 E C 2.297 178.856 176.600 -0.067 0.000 0.994 150 E CA 1.610 57.970 56.400 -0.066 0.000 0.800 150 E CB -0.231 29.439 29.700 -0.050 0.000 0.752 150 E HN 0.568 nan 8.360 nan 0.000 0.447 151 K N 0.019 120.379 120.400 -0.068 0.000 2.152 151 K HA -0.190 4.131 4.320 0.000 0.000 0.206 151 K C 2.118 178.671 176.600 -0.078 0.000 1.048 151 K CA 0.958 57.199 56.287 -0.077 0.000 0.933 151 K CB -0.059 32.382 32.500 -0.098 0.000 0.721 151 K HN 0.098 nan 8.250 nan 0.000 0.447 152 L N 0.661 121.830 121.223 -0.090 0.000 2.005 152 L HA -0.146 4.194 4.340 0.000 0.000 0.207 152 L C 2.261 179.082 176.870 -0.081 0.000 1.072 152 L CA 1.291 56.074 54.840 -0.094 0.000 0.744 152 L CB -0.640 41.305 42.059 -0.190 0.000 0.895 152 L HN 0.009 nan 8.230 nan 0.000 0.433 153 V N -0.618 119.214 119.914 -0.136 0.000 2.332 153 V HA -0.318 3.803 4.120 0.000 0.000 0.248 153 V C 2.526 178.608 176.094 -0.021 0.000 1.055 153 V CA 1.916 64.142 62.300 -0.123 0.000 1.038 153 V CB -0.554 31.186 31.823 -0.137 0.000 0.651 153 V HN 0.541 nan 8.190 nan 0.000 0.450 154 E N -0.068 120.121 120.200 -0.018 0.000 2.110 154 E HA -0.206 4.144 4.350 0.000 0.000 0.193 154 E C 2.230 178.863 176.600 0.055 0.000 0.988 154 E CA 1.255 57.656 56.400 0.001 0.000 0.804 154 E CB -0.179 29.512 29.700 -0.015 0.000 0.745 154 E HN 0.593 nan 8.360 nan 0.000 0.458 155 A N 0.052 122.930 122.820 0.097 0.000 1.873 155 A HA -0.155 4.165 4.320 0.000 0.000 0.215 155 A C 1.826 179.531 177.584 0.202 0.000 1.186 155 A CA 1.218 53.335 52.037 0.133 0.000 0.616 155 A CB -0.765 18.288 19.000 0.088 0.000 0.823 155 A HN 0.347 nan 8.150 nan 0.000 0.442 156 Y N -0.422 119.894 120.300 0.028 0.000 2.242 156 Y HA -0.079 4.471 4.550 0.000 0.000 0.291 156 Y C 2.491 178.444 175.900 0.087 0.000 1.137 156 Y CA 1.173 59.354 58.100 0.136 0.000 1.181 156 Y CB -0.595 37.971 38.460 0.178 0.000 0.989 156 Y HN 0.274 nan 8.280 nan 0.000 0.527 157 R N 0.709 121.288 120.500 0.131 0.000 2.096 157 R HA -0.216 4.125 4.340 0.000 0.000 0.240 157 R C 2.024 178.269 176.300 -0.091 0.000 1.139 157 R CA 2.047 58.106 56.100 -0.068 0.000 0.952 157 R CB -0.163 30.091 30.300 -0.076 0.000 0.854 157 R HN 0.444 nan 8.270 nan 0.000 0.436 158 E N 0.246 120.439 120.200 -0.011 0.000 2.070 158 E HA -0.261 4.090 4.350 0.000 0.000 0.197 158 E C 1.992 178.510 176.600 -0.137 0.000 1.004 158 E CA 1.425 57.831 56.400 0.009 0.000 0.805 158 E CB -0.277 29.511 29.700 0.147 0.000 0.744 158 E HN 0.207 nan 8.360 nan 0.000 0.451 159 L N 2.003 123.025 121.223 -0.337 0.000 1.989 159 L HA -0.226 4.114 4.340 0.000 0.000 0.211 159 L C 1.956 178.606 176.870 -0.367 0.000 1.071 159 L CA 2.330 56.679 54.840 -0.819 0.000 0.749 159 L CB -0.802 40.832 42.059 -0.709 0.000 0.890 159 L HN 0.016 nan 8.230 nan 0.000 0.431 160 D N -1.536 118.724 120.400 -0.234 0.000 2.133 160 D HA -0.232 4.408 4.640 0.000 0.000 0.195 160 D C 2.050 178.185 176.300 -0.274 0.000 0.997 160 D CA 1.261 54.980 54.000 -0.470 0.000 0.840 160 D CB 0.051 40.151 40.800 -1.167 0.000 0.947 160 D HN 0.406 nan 8.370 nan 0.000 0.452 161 Q N 0.035 119.709 119.800 -0.210 0.000 2.020 161 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 161 Q C 2.356 178.321 176.000 -0.058 0.000 0.982 161 Q CA 1.453 57.187 55.803 -0.115 0.000 0.838 161 Q CB -0.946 27.749 28.738 -0.071 0.000 0.899 161 Q HN 0.414 nan 8.270 nan 0.000 0.423 162 A N 0.839 123.637 122.820 -0.037 0.000 2.032 162 A HA -0.124 4.196 4.320 0.000 0.000 0.221 162 A C 1.390 178.992 177.584 0.029 0.000 1.165 162 A CA 0.860 52.929 52.037 0.053 0.000 0.645 162 A CB -0.546 18.573 19.000 0.199 0.000 0.807 162 A HN 0.317 nan 8.150 nan 0.000 0.453 163 L N 1.111 122.313 121.223 -0.035 0.000 2.536 163 L HA 0.311 4.651 4.340 0.000 0.000 0.242 163 L C -0.849 176.018 176.870 -0.005 0.000 1.280 163 L CA -0.351 54.483 54.840 -0.010 0.000 1.221 163 L CB -0.256 41.791 42.059 -0.020 0.000 1.449 163 L HN 0.083 nan 8.230 nan 0.000 0.405 164 V N 0.000 119.917 119.914 0.005 0.000 2.409 164 V HA 0.000 4.120 4.120 0.000 0.000 0.244 164 V CA 0.000 62.301 62.300 0.002 0.000 1.235 164 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 164 V HN 0.000 nan 8.190 nan 0.000 0.556