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 3knf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKEXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.386 55.300 0.144 0.000 0.988 1 M CB 0.000 32.716 32.600 0.193 0.000 1.302 2 R N 1.460 122.001 120.500 0.068 0.000 2.532 2 R HA 0.951 5.293 4.340 0.003 0.000 0.295 2 R C -0.904 175.406 176.300 0.017 0.000 0.968 2 R CA -0.873 55.179 56.100 -0.080 0.000 0.916 2 R CB 2.460 32.605 30.300 -0.259 0.000 1.124 2 R HN 0.997 nan 8.270 nan 0.000 0.463 3 V N 3.074 122.987 119.914 -0.002 0.000 2.925 3 V HA 0.465 4.586 4.120 0.003 0.000 0.311 3 V C -1.328 174.885 176.094 0.199 0.000 1.104 3 V CA -0.679 61.689 62.300 0.113 0.000 0.954 3 V CB 2.475 34.359 31.823 0.101 0.000 1.022 3 V HN 0.454 nan 8.190 nan 0.000 0.427 4 V N 7.560 127.634 119.914 0.267 0.000 2.349 4 V HA 0.502 4.623 4.120 0.003 0.000 0.284 4 V C -0.095 176.158 176.094 0.265 0.000 1.014 4 V CA -0.314 62.157 62.300 0.286 0.000 0.826 4 V CB 1.328 33.289 31.823 0.229 0.000 1.009 4 V HN 0.694 nan 8.190 nan 0.000 0.431 5 I N 5.100 125.774 120.570 0.174 0.000 2.365 5 I HA 0.447 4.618 4.170 0.003 0.000 0.291 5 I C 0.057 176.238 176.117 0.107 0.000 1.004 5 I CA -0.201 61.173 61.300 0.124 0.000 1.311 5 I CB 1.302 39.348 38.000 0.076 0.000 1.401 5 I HN 0.535 nan 8.210 nan 0.000 0.491 6 Q N 5.287 125.149 119.800 0.103 0.000 2.375 6 Q HA 0.460 4.801 4.340 0.003 0.000 0.271 6 Q C -0.727 175.293 176.000 0.032 0.000 1.074 6 Q CA -0.936 54.914 55.803 0.078 0.000 0.808 6 Q CB 3.108 31.926 28.738 0.132 0.000 1.327 6 Q HN 0.461 nan 8.270 nan 0.000 0.441 7 R N 1.973 122.467 120.500 -0.009 0.000 2.202 7 R HA 0.389 4.731 4.340 0.003 0.000 0.334 7 R C -0.755 175.554 176.300 0.015 0.000 1.036 7 R CA -0.245 55.828 56.100 -0.047 0.000 0.878 7 R CB 0.487 30.673 30.300 -0.190 0.000 1.067 7 R HN 0.493 nan 8.270 nan 0.000 0.457 8 V N 1.404 121.352 119.914 0.057 0.000 2.769 8 V HA 0.441 4.563 4.120 0.003 0.000 0.312 8 V C 0.235 176.344 176.094 0.024 0.000 1.061 8 V CA -0.802 61.520 62.300 0.036 0.000 0.931 8 V CB 2.196 34.031 31.823 0.019 0.000 1.010 8 V HN 0.771 nan 8.190 nan 0.000 0.433 9 K N 2.500 122.901 120.400 0.001 0.000 2.400 9 K HA 0.532 4.853 4.320 0.003 0.000 0.194 9 K C 0.673 177.241 176.600 -0.053 0.000 1.033 9 K CA 0.807 57.075 56.287 -0.031 0.000 1.021 9 K CB 0.607 33.100 32.500 -0.013 0.000 0.808 9 K HN 1.128 nan 8.250 nan 0.000 0.505 10 G N -0.113 108.666 108.800 -0.035 0.000 2.368 10 G HA2 0.560 4.521 3.960 0.003 0.000 0.293 10 G HA3 0.560 4.521 3.960 0.003 0.000 0.293 10 G C -2.000 172.884 174.900 -0.027 0.000 1.467 10 G CA -0.425 44.651 45.100 -0.041 0.000 0.804 10 G HN 0.051 nan 8.290 nan 0.000 0.535 11 A N -0.164 122.636 122.820 -0.033 0.000 2.491 11 A HA 0.702 5.023 4.320 0.003 0.000 0.293 11 A C -1.344 176.221 177.584 -0.032 0.000 1.047 11 A CA -0.459 51.560 52.037 -0.029 0.000 0.735 11 A CB 1.038 20.015 19.000 -0.039 0.000 1.281 11 A HN 0.954 nan 8.150 nan 0.000 0.398 12 I N 2.284 122.840 120.570 -0.023 0.000 2.336 12 I HA 0.468 4.640 4.170 0.003 0.000 0.292 12 I C -0.198 175.906 176.117 -0.022 0.000 0.991 12 I CA -0.245 61.042 61.300 -0.021 0.000 1.227 12 I CB 1.658 39.650 38.000 -0.013 0.000 1.366 12 I HN 0.654 nan 8.210 nan 0.000 0.466 13 L N 6.107 127.314 121.223 -0.027 0.000 2.313 13 L HA 0.647 4.988 4.340 0.003 0.000 0.283 13 L C -0.384 176.475 176.870 -0.018 0.000 1.013 13 L CA 0.244 55.065 54.840 -0.031 0.000 0.816 13 L CB 1.074 43.108 42.059 -0.043 0.000 1.236 13 L HN 0.638 nan 8.230 nan 0.000 0.419 14 S N 2.960 118.652 115.700 -0.014 0.000 2.759 14 S HA 0.877 5.348 4.470 0.003 0.000 0.310 14 S C -0.980 173.633 174.600 0.021 0.000 1.123 14 S CA -0.442 57.763 58.200 0.008 0.000 0.959 14 S CB 2.234 65.448 63.200 0.022 0.000 1.172 14 S HN 0.595 nan 8.310 nan 0.000 0.539 15 V N -1.021 118.926 119.914 0.054 0.000 3.178 15 V HA 0.626 4.747 4.120 0.003 0.000 0.302 15 V C -1.011 175.145 176.094 0.103 0.000 1.262 15 V CA -1.390 60.969 62.300 0.099 0.000 1.030 15 V CB 1.469 33.336 31.823 0.073 0.000 1.074 15 V HN 0.812 nan 8.190 nan 0.000 0.438 16 R N 1.253 121.828 120.500 0.125 0.000 2.643 16 R HA 0.358 4.699 4.340 0.003 0.000 0.270 16 R C 0.653 176.977 176.300 0.040 0.000 1.061 16 R CA -0.493 55.645 56.100 0.063 0.000 1.107 16 R CB 0.767 31.079 30.300 0.021 0.000 0.999 16 R HN 0.731 nan 8.270 nan 0.000 0.460 17 K N 1.997 122.412 120.400 0.024 0.000 2.098 17 K HA -0.078 4.244 4.320 0.003 0.000 0.203 17 K C 0.286 176.894 176.600 0.014 0.000 1.051 17 K CA 0.839 57.138 56.287 0.019 0.000 0.957 17 K CB -0.235 32.273 32.500 0.015 0.000 0.738 17 K HN 0.783 nan 8.250 nan 0.000 0.447 27 L N 1.771 123.011 121.223 0.029 0.000 2.334 27 L HA 0.586 4.927 4.340 0.003 0.000 0.272 27 L C -0.295 176.593 176.870 0.030 0.000 1.020 27 L CA -0.652 54.212 54.840 0.040 0.000 0.812 27 L CB 1.717 43.806 42.059 0.050 0.000 1.264 27 L HN 0.143 nan 8.230 nan 0.000 0.439 28 E N 2.512 122.731 120.200 0.032 0.000 2.155 28 E HA 0.392 4.743 4.350 0.003 0.000 0.264 28 E C -0.968 175.644 176.600 0.020 0.000 0.886 28 E CA -0.670 55.744 56.400 0.023 0.000 0.752 28 E CB 1.441 31.155 29.700 0.023 0.000 1.133 28 E HN 0.463 nan 8.360 nan 0.000 0.414 29 I N 5.919 126.497 120.570 0.013 0.000 2.692 29 I HA 0.003 4.174 4.170 0.003 0.000 0.284 29 I C 1.422 177.543 176.117 0.006 0.000 1.159 29 I CA 0.500 61.804 61.300 0.007 0.000 1.423 29 I CB 0.670 38.671 38.000 0.002 0.000 1.380 29 I HN 0.663 nan 8.210 nan 0.000 0.580 30 I N 0.149 120.720 120.570 0.003 0.000 4.530 30 I HA 0.310 4.482 4.170 0.003 0.000 0.318 30 I C 0.390 176.504 176.117 -0.004 0.000 1.257 30 I CA 0.125 61.427 61.300 0.004 0.000 1.301 30 I CB 0.771 38.778 38.000 0.011 0.000 1.297 30 I HN 0.365 nan 8.210 nan 0.000 0.451 31 S N 0.795 116.488 115.700 -0.012 0.000 2.549 31 S HA 0.610 5.081 4.470 0.003 0.000 0.280 31 S C -1.137 173.445 174.600 -0.030 0.000 1.109 31 S CA -0.510 57.676 58.200 -0.023 0.000 0.905 31 S CB 2.493 65.676 63.200 -0.028 0.000 1.081 31 S HN 0.456 nan 8.310 nan 0.000 0.477 32 E N 2.118 122.297 120.200 -0.036 0.000 2.335 32 E HA 0.529 4.881 4.350 0.003 0.000 0.280 32 E C -1.588 174.983 176.600 -0.049 0.000 0.918 32 E CA -0.737 55.640 56.400 -0.039 0.000 0.765 32 E CB 1.120 30.803 29.700 -0.029 0.000 1.218 32 E HN 0.588 nan 8.360 nan 0.000 0.425 33 I N 1.106 121.643 120.570 -0.055 0.000 2.934 33 I HA 0.556 4.728 4.170 0.003 0.000 0.306 33 I C -0.391 175.687 176.117 -0.065 0.000 1.110 33 I CA -0.858 60.404 61.300 -0.063 0.000 1.019 33 I CB 1.648 39.603 38.000 -0.076 0.000 1.227 33 I HN 0.543 nan 8.210 nan 0.000 0.434 34 K N 2.372 122.725 120.400 -0.079 0.000 3.730 34 K HA 0.294 4.615 4.320 0.003 0.000 0.166 34 K C 0.275 176.779 176.600 -0.159 0.000 1.148 34 K CA -0.238 55.989 56.287 -0.101 0.000 1.638 34 K CB -0.525 31.914 32.500 -0.100 0.000 2.264 34 K HN 0.620 nan 8.250 nan 0.000 0.518 35 N N 1.043 119.557 118.700 -0.309 0.000 2.492 35 N HA 0.196 4.937 4.740 0.003 0.000 0.262 35 N C 0.477 175.677 175.510 -0.515 0.000 1.202 35 N CA 0.843 53.547 53.050 -0.576 0.000 0.926 35 N CB 0.973 38.676 38.487 -1.307 0.000 1.078 35 N HN 0.590 nan 8.380 nan 0.000 0.454 36 G N 1.039 109.794 108.800 -0.075 0.000 2.347 36 G HA2 0.079 4.041 3.960 0.003 0.000 0.224 36 G HA3 0.079 4.041 3.960 0.003 0.000 0.224 36 G C -1.697 173.411 174.900 0.346 0.000 1.318 36 G CA -0.783 44.502 45.100 0.308 0.000 1.016 36 G HN 0.372 nan 8.290 nan 0.000 0.469 37 L N 0.673 122.042 121.223 0.243 0.000 2.342 37 L HA 0.722 5.063 4.340 0.003 0.000 0.271 37 L C -0.598 176.276 176.870 0.006 0.000 1.008 37 L CA -1.092 53.827 54.840 0.132 0.000 0.818 37 L CB 1.974 44.127 42.059 0.157 0.000 1.296 37 L HN 0.498 nan 8.230 nan 0.000 0.427 38 I N 2.033 122.586 120.570 -0.029 0.000 2.389 38 I HA 0.350 4.521 4.170 0.003 0.000 0.288 38 I C -1.090 174.918 176.117 -0.182 0.000 0.999 38 I CA -0.275 60.933 61.300 -0.154 0.000 1.129 38 I CB 1.410 39.328 38.000 -0.137 0.000 1.288 38 I HN 0.618 nan 8.210 nan 0.000 0.444 39 C N 7.626 126.757 119.300 -0.282 0.000 2.301 39 C HA 0.460 4.921 4.460 0.003 0.000 0.323 39 C C -0.239 174.610 174.990 -0.234 0.000 1.265 39 C CA -0.687 58.248 59.018 -0.138 0.000 1.503 39 C CB -0.020 27.696 27.740 -0.041 0.000 2.195 39 C HN 0.535 nan 8.230 nan 0.000 0.477 40 F N 3.636 123.617 119.950 0.052 0.000 2.335 40 F HA 0.479 5.008 4.527 0.003 0.000 0.365 40 F C 0.157 176.004 175.800 0.078 0.000 1.122 40 F CA -0.451 57.574 58.000 0.042 0.000 1.151 40 F CB 0.614 39.613 39.000 -0.002 0.000 1.282 40 F HN 0.435 nan 8.300 nan 0.000 0.513 41 L N 3.634 125.006 121.223 0.248 0.000 2.282 41 L HA 0.854 5.196 4.340 0.003 0.000 0.288 41 L C -0.072 176.963 176.870 0.276 0.000 1.033 41 L CA -0.040 54.955 54.840 0.259 0.000 0.807 41 L CB 1.300 43.538 42.059 0.299 0.000 1.209 41 L HN 0.547 nan 8.230 nan 0.000 0.423 42 G N 6.199 115.149 108.800 0.250 0.000 2.544 42 G HA2 0.556 4.517 3.960 0.003 0.000 0.313 42 G HA3 0.556 4.517 3.960 0.003 0.000 0.313 42 G C -0.950 174.274 174.900 0.540 0.000 1.316 42 G CA -0.539 44.751 45.100 0.317 0.000 0.944 42 G HN 0.430 nan 8.290 nan 0.000 0.489 43 I N 2.617 123.535 120.570 0.580 0.000 2.395 43 I HA 0.233 4.405 4.170 0.003 0.000 0.289 43 I C 0.226 176.562 176.117 0.364 0.000 1.023 43 I CA -0.968 60.636 61.300 0.507 0.000 1.350 43 I CB 1.133 39.385 38.000 0.419 0.000 1.409 43 I HN 0.450 nan 8.210 nan 0.000 0.507 44 H N 5.991 125.116 119.070 0.091 0.000 2.489 44 H HA 0.191 4.748 4.556 0.003 0.000 0.322 44 H C 0.863 176.070 175.328 -0.202 0.000 1.091 44 H CA -0.132 55.722 56.048 -0.324 0.000 1.291 44 H CB 1.291 30.877 29.762 -0.293 0.000 1.436 44 H HN 0.551 nan 8.280 nan 0.000 0.480 45 K N 2.659 122.807 120.400 -0.421 0.000 2.128 45 K HA -0.250 4.072 4.320 0.003 0.000 0.220 45 K C 0.461 177.059 176.600 -0.003 0.000 1.049 45 K CA 2.291 58.456 56.287 -0.203 0.000 0.948 45 K CB 0.062 32.396 32.500 -0.277 0.000 0.742 45 K HN 0.601 nan 8.250 nan 0.000 0.465 46 N N 1.596 120.445 118.700 0.249 0.000 2.558 46 N HA 0.048 4.789 4.740 0.003 0.000 0.281 46 N C -1.131 174.458 175.510 0.131 0.000 1.219 46 N CA 0.145 53.292 53.050 0.161 0.000 0.942 46 N CB 0.518 39.095 38.487 0.150 0.000 1.241 46 N HN 0.126 nan 8.380 nan 0.000 0.511 47 D N 1.174 121.604 120.400 0.050 0.000 2.277 47 D HA 0.069 4.711 4.640 0.003 0.000 0.249 47 D C 0.888 177.197 176.300 0.016 0.000 1.134 47 D CA 0.095 54.115 54.000 0.034 0.000 0.863 47 D CB 1.450 42.205 40.800 -0.076 0.000 1.143 47 D HN 0.235 nan 8.370 nan 0.000 0.458 48 T N -0.552 114.084 114.554 0.138 0.000 2.874 48 T HA 0.051 4.402 4.350 0.003 0.000 0.281 48 T C 1.224 176.165 174.700 0.403 0.000 0.994 48 T CA -0.871 61.359 62.100 0.217 0.000 1.015 48 T CB 1.012 69.972 68.868 0.152 0.000 1.028 48 T HN 0.538 nan 8.240 nan 0.000 0.523 49 W N 1.017 122.467 121.300 0.249 0.000 2.721 49 W HA -0.053 4.609 4.660 0.003 0.000 0.245 49 W C 1.053 177.661 176.519 0.149 0.000 1.276 49 W CA 0.556 58.047 57.345 0.244 0.000 1.342 49 W CB 0.077 29.627 29.460 0.150 0.000 1.135 49 W HN 0.786 nan 8.180 nan 0.000 0.654 50 E N 0.274 120.537 120.200 0.106 0.000 2.158 50 E HA -0.152 4.199 4.350 0.003 0.000 0.191 50 E C 1.571 178.154 176.600 -0.028 0.000 0.982 50 E CA 1.014 57.410 56.400 -0.006 0.000 0.823 50 E CB -0.458 29.275 29.700 0.056 0.000 0.766 50 E HN 0.412 nan 8.360 nan 0.000 0.468 51 D N 0.979 121.411 120.400 0.053 0.000 2.144 51 D HA -0.111 4.530 4.640 0.003 0.000 0.199 51 D C 1.848 178.166 176.300 0.031 0.000 0.984 51 D CA 1.178 55.230 54.000 0.088 0.000 0.834 51 D CB 0.099 41.010 40.800 0.184 0.000 0.955 51 D HN 0.095 nan 8.370 nan 0.000 0.465 52 A N 1.281 124.042 122.820 -0.099 0.000 1.858 52 A HA -0.116 4.205 4.320 0.003 0.000 0.216 52 A C 2.385 179.630 177.584 -0.564 0.000 1.190 52 A CA 0.853 52.637 52.037 -0.422 0.000 0.617 52 A CB -0.866 17.530 19.000 -1.006 0.000 0.827 52 A HN 0.172 nan 8.150 nan 0.000 0.443 53 L N -2.040 118.758 121.223 -0.709 0.000 2.265 53 L HA -0.166 4.176 4.340 0.003 0.000 0.215 53 L C 2.457 179.156 176.870 -0.284 0.000 1.117 53 L CA 1.299 55.810 54.840 -0.548 0.000 0.782 53 L CB -0.527 41.248 42.059 -0.473 0.000 0.914 53 L HN 0.612 nan 8.230 nan 0.000 0.441 54 Y N 0.083 120.226 120.300 -0.261 0.000 2.395 54 Y HA -0.136 4.416 4.550 0.002 0.000 0.293 54 Y C 2.361 178.170 175.900 -0.153 0.000 1.123 54 Y CA 1.027 59.030 58.100 -0.162 0.000 1.227 54 Y CB 0.320 38.718 38.460 -0.103 0.000 1.012 54 Y HN -0.018 nan 8.280 nan 0.000 0.552 55 I N -0.459 120.082 120.570 -0.049 0.000 2.235 55 I HA -0.219 3.953 4.170 0.003 0.000 0.241 55 I C 2.109 178.111 176.117 -0.191 0.000 1.085 55 I CA 1.132 62.394 61.300 -0.064 0.000 1.378 55 I CB -0.957 37.029 38.000 -0.023 0.000 1.076 55 I HN 0.219 nan 8.210 nan 0.000 0.415 56 I N 0.969 121.277 120.570 -0.436 0.000 2.151 56 I HA -0.311 3.861 4.170 0.003 0.000 0.243 56 I C 2.799 178.745 176.117 -0.286 0.000 1.080 56 I CA 1.505 62.381 61.300 -0.707 0.000 1.339 56 I CB -0.658 36.733 38.000 -1.015 0.000 1.039 56 I HN 0.198 nan 8.210 nan 0.000 0.409 57 R N 0.807 121.132 120.500 -0.293 0.000 2.097 57 R HA -0.224 4.118 4.340 0.003 0.000 0.236 57 R C 2.324 178.517 176.300 -0.179 0.000 1.135 57 R CA 1.647 57.613 56.100 -0.224 0.000 0.934 57 R CB -0.165 29.966 30.300 -0.282 0.000 0.846 57 R HN 0.113 nan 8.270 nan 0.000 0.431 58 K N 0.530 120.771 120.400 -0.265 0.000 2.009 58 K HA -0.164 4.157 4.320 0.003 0.000 0.210 58 K C 2.215 178.798 176.600 -0.027 0.000 1.049 58 K CA 1.678 57.852 56.287 -0.189 0.000 0.929 58 K CB -0.853 31.500 32.500 -0.244 0.000 0.714 58 K HN 0.371 nan 8.250 nan 0.000 0.440 59 C N 0.847 120.180 119.300 0.054 0.000 2.403 59 C HA -0.087 4.374 4.460 0.003 0.000 0.279 59 C C 2.776 177.888 174.990 0.202 0.000 1.269 59 C CA 0.581 59.700 59.018 0.168 0.000 1.774 59 C CB -0.937 27.005 27.740 0.337 0.000 1.993 59 C HN 0.361 nan 8.230 nan 0.000 0.496 60 L N 0.313 121.645 121.223 0.182 0.000 2.298 60 L HA 0.065 4.406 4.340 0.003 0.000 0.209 60 L C 1.661 178.590 176.870 0.097 0.000 1.084 60 L CA 0.984 55.934 54.840 0.183 0.000 0.816 60 L CB -0.297 41.865 42.059 0.172 0.000 0.967 60 L HN 0.393 nan 8.230 nan 0.000 0.460 61 N N -0.421 118.306 118.700 0.046 0.000 2.184 61 N HA 0.166 4.908 4.740 0.003 0.000 0.206 61 N C 0.282 175.821 175.510 0.049 0.000 1.151 61 N CA -0.023 53.043 53.050 0.026 0.000 0.878 61 N CB 0.772 39.245 38.487 -0.023 0.000 1.014 61 N HN 0.175 nan 8.380 nan 0.000 0.512 62 L N 2.045 123.305 121.223 0.061 0.000 2.534 62 L HA 0.048 4.389 4.340 0.003 0.000 0.271 62 L C 0.474 177.422 176.870 0.130 0.000 1.178 62 L CA 0.151 55.025 54.840 0.056 0.000 0.907 62 L CB 0.352 42.427 42.059 0.026 0.000 1.164 62 L HN -0.196 nan 8.230 nan 0.000 0.482 63 R N 5.635 126.210 120.500 0.126 0.000 2.272 63 R HA 0.191 4.532 4.340 0.003 0.000 0.334 63 R C 0.321 176.783 176.300 0.269 0.000 1.117 63 R CA -0.002 56.227 56.100 0.215 0.000 0.966 63 R CB 0.318 30.727 30.300 0.182 0.000 1.049 63 R HN 0.657 nan 8.270 nan 0.000 0.477 64 L N 1.223 122.589 121.223 0.239 0.000 2.858 64 L HA 0.306 4.647 4.340 0.003 0.000 0.251 64 L C 0.253 177.053 176.870 -0.117 0.000 1.149 64 L CA -0.310 54.589 54.840 0.099 0.000 0.955 64 L CB 0.285 42.140 42.059 -0.341 0.000 1.289 64 L HN 0.461 nan 8.230 nan 0.000 0.542 65 W N 0.623 122.026 121.300 0.171 0.000 2.497 65 W HA 0.355 5.017 4.660 0.002 0.000 0.359 65 W C -0.165 176.344 176.519 -0.017 0.000 1.131 65 W CA -0.543 56.844 57.345 0.071 0.000 1.280 65 W CB 1.218 30.744 29.460 0.111 0.000 1.319 65 W HN -0.109 nan 8.180 nan 0.000 0.626 66 N N 1.417 120.223 118.700 0.177 0.000 2.485 66 N HA 0.281 5.023 4.740 0.003 0.000 0.280 66 N C -0.687 174.860 175.510 0.063 0.000 1.205 66 N CA -0.356 52.713 53.050 0.032 0.000 0.959 66 N CB 0.609 39.055 38.487 -0.068 0.000 1.206 66 N HN 0.187 nan 8.380 nan 0.000 0.545 67 N N 1.088 119.800 118.700 0.019 0.000 2.707 67 N HA 0.176 4.918 4.740 0.003 0.000 0.249 67 N C -1.003 174.507 175.510 -0.000 0.000 1.299 67 N CA -0.093 52.966 53.050 0.015 0.000 0.769 67 N CB 0.530 39.027 38.487 0.016 0.000 1.236 67 N HN 0.598 nan 8.380 nan 0.000 0.524 68 D N -0.017 120.381 120.400 -0.004 0.000 3.955 68 D HA -0.299 4.342 4.640 0.003 0.000 0.142 68 D C 1.151 177.440 176.300 -0.017 0.000 0.877 68 D CA 1.805 55.800 54.000 -0.009 0.000 1.100 68 D CB -0.665 40.133 40.800 -0.005 0.000 0.533 68 D HN 0.557 nan 8.370 nan 0.000 0.546 69 N N 1.508 120.201 118.700 -0.013 0.000 2.381 69 N HA -0.096 4.645 4.740 0.003 0.000 0.182 69 N C -0.061 175.439 175.510 -0.018 0.000 1.025 69 N CA 1.071 54.112 53.050 -0.014 0.000 0.888 69 N CB -0.243 38.240 38.487 -0.006 0.000 0.965 69 N HN 0.436 nan 8.380 nan 0.000 0.438 70 K N 1.339 121.731 120.400 -0.013 0.000 2.143 70 K HA 0.257 4.578 4.320 0.003 0.000 0.272 70 K C 0.289 176.865 176.600 -0.040 0.000 1.001 70 K CA -0.397 55.886 56.287 -0.007 0.000 0.915 70 K CB 1.346 33.855 32.500 0.015 0.000 1.047 70 K HN 0.100 nan 8.250 nan 0.000 0.458 71 T N -1.769 112.753 114.554 -0.053 0.000 2.912 71 T HA 0.343 4.695 4.350 0.003 0.000 0.288 71 T C -0.718 173.957 174.700 -0.043 0.000 1.030 71 T CA -0.864 61.112 62.100 -0.206 0.000 1.020 71 T CB 0.226 68.844 68.868 -0.416 0.000 1.056 71 T HN 0.789 nan 8.240 nan 0.000 0.480 72 W N 1.264 122.582 121.300 0.029 0.000 5.898 72 W HA -0.131 4.531 4.660 0.002 0.000 0.431 72 W C 0.217 176.764 176.519 0.047 0.000 1.754 72 W CA 0.658 58.017 57.345 0.024 0.000 0.968 72 W CB -1.482 27.979 29.460 0.002 0.000 2.937 72 W HN 0.999 nan 8.180 nan 0.000 1.266 73 D N 0.048 120.583 120.400 0.224 0.000 2.602 73 D HA 0.041 4.683 4.640 0.003 0.000 0.284 73 D C 0.921 177.317 176.300 0.160 0.000 1.065 73 D CA 0.828 54.923 54.000 0.158 0.000 0.923 73 D CB 0.433 41.291 40.800 0.098 0.000 1.373 73 D HN -0.168 nan 8.370 nan 0.000 0.492 74 K N 0.882 121.415 120.400 0.221 0.000 2.166 74 K HA 0.434 4.756 4.320 0.003 0.000 0.245 74 K C -0.322 176.491 176.600 0.356 0.000 0.967 74 K CA -0.722 55.685 56.287 0.201 0.000 0.863 74 K CB 1.474 34.033 32.500 0.098 0.000 1.107 74 K HN 0.203 nan 8.250 nan 0.000 0.436 75 N N -2.016 116.823 118.700 0.232 0.000 2.471 75 N HA 0.152 4.893 4.740 0.003 0.000 0.288 75 N C 0.708 176.342 175.510 0.207 0.000 1.220 75 N CA -0.843 52.404 53.050 0.329 0.000 0.893 75 N CB 0.582 39.171 38.487 0.169 0.000 1.256 75 N HN 0.101 nan 8.380 nan 0.000 0.534 76 V N 0.248 120.392 119.914 0.384 0.000 2.439 76 V HA -0.271 3.850 4.120 0.003 0.000 0.253 76 V C 1.804 177.902 176.094 0.008 0.000 1.074 76 V CA 2.020 64.432 62.300 0.186 0.000 1.076 76 V CB -0.677 31.400 31.823 0.424 0.000 0.664 76 V HN 0.720 nan 8.190 nan 0.000 0.461 77 K N -1.006 119.322 120.400 -0.121 0.000 2.116 77 K HA -0.091 4.231 4.320 0.003 0.000 0.203 77 K C 1.853 178.281 176.600 -0.288 0.000 1.052 77 K CA 1.242 57.279 56.287 -0.417 0.000 0.952 77 K CB -0.288 31.817 32.500 -0.659 0.000 0.729 77 K HN 0.436 nan 8.250 nan 0.000 0.446 78 D N 1.430 121.695 120.400 -0.225 0.000 2.126 78 D HA -0.175 4.466 4.640 0.003 0.000 0.190 78 D C 1.383 177.494 176.300 -0.315 0.000 1.001 78 D CA 1.311 55.185 54.000 -0.211 0.000 0.841 78 D CB -0.107 40.611 40.800 -0.137 0.000 0.949 78 D HN 0.141 nan 8.370 nan 0.000 0.446 79 L N 0.562 121.462 121.223 -0.538 0.000 2.688 79 L HA 0.146 4.487 4.340 0.003 0.000 0.234 79 L C 0.629 177.057 176.870 -0.736 0.000 1.192 79 L CA -0.141 54.184 54.840 -0.858 0.000 0.984 79 L CB -0.625 40.386 42.059 -1.747 0.000 1.232 79 L HN 0.087 nan 8.230 nan 0.000 0.465 80 N N 0.127 118.636 118.700 -0.318 0.000 2.710 80 N HA -0.252 4.489 4.740 0.003 0.000 0.249 80 N C -0.329 175.234 175.510 0.089 0.000 1.059 80 N CA 0.304 53.332 53.050 -0.036 0.000 0.720 80 N CB -0.329 38.138 38.487 -0.033 0.000 0.983 80 N HN 0.241 nan 8.380 nan 0.000 0.544 81 Y N 0.831 121.094 120.300 -0.062 0.000 2.340 81 Y HA 0.350 4.901 4.550 0.002 0.000 0.327 81 Y C 1.203 177.078 175.900 -0.041 0.000 1.321 81 Y CA -0.478 57.551 58.100 -0.120 0.000 1.433 81 Y CB 0.508 38.771 38.460 -0.328 0.000 1.373 81 Y HN 0.038 nan 8.280 nan 0.000 0.538 82 E N 0.143 120.399 120.200 0.093 0.000 2.232 82 E HA 0.590 4.942 4.350 0.003 0.000 0.265 82 E C -1.491 175.092 176.600 -0.029 0.000 1.001 82 E CA -0.785 55.590 56.400 -0.043 0.000 0.870 82 E CB 1.524 31.177 29.700 -0.079 0.000 1.175 82 E HN 0.248 nan 8.360 nan 0.000 0.407 83 L N 1.621 122.763 121.223 -0.135 0.000 2.386 83 L HA 0.374 4.716 4.340 0.003 0.000 0.271 83 L C -1.524 175.215 176.870 -0.218 0.000 0.993 83 L CA -0.692 54.048 54.840 -0.168 0.000 0.819 83 L CB 1.732 43.622 42.059 -0.281 0.000 1.294 83 L HN 0.316 nan 8.230 nan 0.000 0.414 84 L N 4.632 125.735 121.223 -0.200 0.000 2.318 84 L HA 0.608 4.949 4.340 0.003 0.000 0.277 84 L C -1.055 175.672 176.870 -0.238 0.000 1.008 84 L CA -0.214 54.507 54.840 -0.199 0.000 0.846 84 L CB 0.814 42.774 42.059 -0.165 0.000 1.220 84 L HN 0.328 nan 8.230 nan 0.000 0.423 85 I N 5.707 126.140 120.570 -0.228 0.000 2.395 85 I HA 0.447 4.619 4.170 0.003 0.000 0.289 85 I C -0.296 175.825 176.117 0.006 0.000 1.023 85 I CA -0.129 61.077 61.300 -0.156 0.000 1.350 85 I CB 1.556 39.437 38.000 -0.199 0.000 1.409 85 I HN 0.307 nan 8.210 nan 0.000 0.507 86 V N 4.982 124.898 119.914 0.004 0.000 2.524 86 V HA 0.340 4.461 4.120 0.003 0.000 0.297 86 V C 0.051 176.238 176.094 0.155 0.000 1.035 86 V CA -0.833 61.497 62.300 0.049 0.000 0.867 86 V CB 1.614 33.313 31.823 -0.207 0.000 1.004 86 V HN 0.728 nan 8.190 nan 0.000 0.426 87 S N 3.097 118.911 115.700 0.191 0.000 2.562 87 S HA 0.395 4.867 4.470 0.003 0.000 0.281 87 S C -0.236 174.335 174.600 -0.049 0.000 1.333 87 S CA 0.129 58.392 58.200 0.104 0.000 1.052 87 S CB 0.661 63.745 63.200 -0.193 0.000 0.884 87 S HN 0.875 nan 8.310 nan 0.000 0.506 88 Q N 3.544 123.349 119.800 0.008 0.000 3.025 88 Q HA 0.266 4.607 4.340 0.003 0.000 0.216 88 Q C -0.106 175.821 176.000 -0.122 0.000 0.828 88 Q CA -0.511 55.209 55.803 -0.138 0.000 0.806 88 Q CB -0.081 28.670 28.738 0.021 0.000 1.423 88 Q HN 0.706 nan 8.270 nan 0.000 0.455 89 F N 0.600 120.519 119.950 -0.052 0.000 2.365 89 F HA 0.068 4.596 4.527 0.002 0.000 0.300 89 F C 1.495 177.273 175.800 -0.036 0.000 1.090 89 F CA 1.246 59.258 58.000 0.019 0.000 1.408 89 F CB -1.047 37.921 39.000 -0.053 0.000 1.060 89 F HN 0.422 nan 8.300 nan 0.000 0.534 90 T N -0.415 113.862 114.554 -0.463 0.000 2.996 90 T HA -0.136 4.215 4.350 0.003 0.000 0.271 90 T C 1.801 176.525 174.700 0.041 0.000 1.126 90 T CA 1.124 63.104 62.100 -0.199 0.000 1.103 90 T CB -0.932 67.698 68.868 -0.397 0.000 0.870 90 T HN 0.491 nan 8.240 nan 0.000 0.528 91 L N -0.897 120.299 121.223 -0.046 0.000 2.549 91 L HA 0.113 4.454 4.340 0.003 0.000 0.229 91 L C 1.314 178.042 176.870 -0.238 0.000 1.158 91 L CA 0.843 55.585 54.840 -0.162 0.000 0.842 91 L CB -0.340 41.570 42.059 -0.248 0.000 0.952 91 L HN 0.261 nan 8.230 nan 0.000 0.452 92 F N -0.909 119.194 119.950 0.254 0.000 2.706 92 F HA 0.270 4.798 4.527 0.002 0.000 0.308 92 F C 1.789 177.799 175.800 0.349 0.000 1.095 92 F CA -0.754 57.411 58.000 0.275 0.000 1.244 92 F CB -0.165 38.980 39.000 0.241 0.000 1.063 92 F HN -0.132 nan 8.300 nan 0.000 0.582 93 G N 2.182 111.393 108.800 0.685 0.000 2.209 93 G HA2 -0.169 3.792 3.960 0.003 0.000 0.271 93 G HA3 -0.169 3.792 3.960 0.003 0.000 0.271 93 G C 0.169 175.179 174.900 0.184 0.000 1.111 93 G CA -0.097 45.320 45.100 0.528 0.000 1.092 93 G HN 0.100 nan 8.290 nan 0.000 0.416 94 N N 1.792 120.542 118.700 0.083 0.000 2.405 94 N HA 0.063 4.805 4.740 0.003 0.000 0.260 94 N C 1.353 176.855 175.510 -0.013 0.000 1.152 94 N CA 0.302 53.386 53.050 0.056 0.000 0.948 94 N CB 0.953 39.477 38.487 0.061 0.000 1.111 94 N HN 0.496 nan 8.380 nan 0.000 0.485 95 T N 0.231 114.788 114.554 0.005 0.000 3.176 95 T HA 0.218 4.569 4.350 0.003 0.000 0.263 95 T C 1.240 175.932 174.700 -0.012 0.000 1.021 95 T CA -0.042 62.049 62.100 -0.016 0.000 0.905 95 T CB 0.181 69.046 68.868 -0.007 0.000 1.057 95 T HN 0.334 nan 8.240 nan 0.000 0.558 96 K N 1.333 121.730 120.400 -0.005 0.000 2.103 96 K HA 0.127 4.448 4.320 0.003 0.000 0.204 96 K C 1.671 178.264 176.600 -0.012 0.000 1.052 96 K CA 1.149 57.434 56.287 -0.003 0.000 0.945 96 K CB 0.011 32.514 32.500 0.006 0.000 0.722 96 K HN 0.409 nan 8.250 nan 0.000 0.443 97 K N 1.495 121.882 120.400 -0.020 0.000 2.805 97 K HA 0.399 4.721 4.320 0.003 0.000 0.227 97 K C 0.008 176.591 176.600 -0.028 0.000 1.207 97 K CA 0.148 56.421 56.287 -0.024 0.000 1.153 97 K CB 0.028 32.510 32.500 -0.030 0.000 1.688 97 K HN 0.409 nan 8.250 nan 0.000 0.467 98 G N 0.550 109.336 108.800 -0.024 0.000 2.434 98 G HA2 -0.167 3.795 3.960 0.003 0.000 0.671 98 G HA3 -0.167 3.795 3.960 0.003 0.000 0.671 98 G C -0.080 174.804 174.900 -0.028 0.000 1.280 98 G CA -0.205 44.880 45.100 -0.025 0.000 0.975 98 G HN 0.346 nan 8.290 nan 0.000 0.510 99 N N 0.443 119.128 118.700 -0.024 0.000 2.398 99 N HA 0.255 4.997 4.740 0.003 0.000 0.188 99 N C 1.107 176.599 175.510 -0.030 0.000 1.122 99 N CA 1.301 54.338 53.050 -0.021 0.000 0.866 99 N CB 0.420 38.899 38.487 -0.012 0.000 0.970 99 N HN 1.069 nan 8.380 nan 0.000 0.462 100 K N 2.047 122.419 120.400 -0.046 0.000 2.300 100 K HA 0.405 4.727 4.320 0.003 0.000 0.264 100 K C -2.452 174.063 176.600 -0.143 0.000 1.083 100 K CA -1.686 54.560 56.287 -0.067 0.000 0.958 100 K CB -0.414 32.056 32.500 -0.049 0.000 1.318 100 K HN -0.028 nan 8.250 nan 0.000 0.448 101 P HA -0.044 nan 4.420 nan 0.000 0.267 101 P C -0.679 176.261 177.300 -0.599 0.000 1.175 101 P CA 0.263 63.120 63.100 -0.404 0.000 0.763 101 P CB 0.555 31.924 31.700 -0.551 0.000 0.795 102 D N 1.798 121.937 120.400 -0.434 0.000 2.462 102 D HA 0.212 4.854 4.640 0.003 0.000 0.249 102 D C -0.681 175.527 176.300 -0.154 0.000 1.117 102 D CA -0.477 53.358 54.000 -0.275 0.000 0.900 102 D CB -0.405 40.349 40.800 -0.078 0.000 1.039 102 D HN 0.030 nan 8.370 nan 0.000 0.516 103 F N 2.430 122.441 119.950 0.101 0.000 2.727 103 F HA 0.142 4.671 4.527 0.003 0.000 0.349 103 F C 1.793 177.562 175.800 -0.052 0.000 1.172 103 F CA -0.127 57.904 58.000 0.052 0.000 1.355 103 F CB -0.425 38.537 39.000 -0.063 0.000 1.546 103 F HN 0.569 nan 8.300 nan 0.000 0.596 104 H N -0.353 118.747 119.070 0.051 0.000 2.547 104 H HA 0.196 4.753 4.556 0.003 0.000 0.272 104 H C 1.923 177.183 175.328 -0.114 0.000 0.971 104 H CA 0.844 56.872 56.048 -0.032 0.000 1.245 104 H CB 0.569 30.308 29.762 -0.039 0.000 1.440 104 H HN 0.382 nan 8.280 nan 0.000 0.540 105 L N 0.296 121.474 121.223 -0.075 0.000 2.558 105 L HA 0.199 4.541 4.340 0.003 0.000 0.225 105 L C 1.039 177.482 176.870 -0.712 0.000 1.128 105 L CA -0.173 54.417 54.840 -0.416 0.000 0.868 105 L CB 0.091 41.878 42.059 -0.453 0.000 1.006 105 L HN 0.038 nan 8.230 nan 0.000 0.454 106 A N 1.657 124.245 122.820 -0.387 0.000 2.347 106 A HA 0.151 4.472 4.320 0.003 0.000 0.287 106 A C 0.428 177.892 177.584 -0.199 0.000 1.199 106 A CA -0.238 51.635 52.037 -0.274 0.000 0.851 106 A CB 0.010 19.060 19.000 0.084 0.000 1.118 106 A HN 0.243 nan 8.150 nan 0.000 0.525 107 K N 3.508 123.803 120.400 -0.175 0.000 2.550 107 K HA -0.049 4.272 4.320 0.003 0.000 0.280 107 K C -0.016 176.564 176.600 -0.033 0.000 0.987 107 K CA 0.445 56.674 56.287 -0.098 0.000 1.048 107 K CB 0.332 32.798 32.500 -0.055 0.000 0.879 107 K HN 0.765 nan 8.250 nan 0.000 0.491 108 E N 4.188 124.361 120.200 -0.045 0.000 2.467 108 E HA -0.098 4.253 4.350 0.003 0.000 0.264 108 E C -1.801 174.832 176.600 0.055 0.000 1.020 108 E CA -1.139 55.248 56.400 -0.022 0.000 0.945 108 E CB 0.478 30.161 29.700 -0.028 0.000 0.942 108 E HN 0.540 nan 8.360 nan 0.000 0.449 109 P HA -0.188 nan 4.420 nan 0.000 0.214 109 P C 0.790 178.181 177.300 0.153 0.000 1.163 109 P CA 1.201 64.416 63.100 0.193 0.000 0.883 109 P CB 0.186 31.981 31.700 0.158 0.000 0.788 110 N N -0.330 118.417 118.700 0.080 0.000 2.094 110 N HA -0.190 4.552 4.740 0.003 0.000 0.191 110 N C 1.600 177.130 175.510 0.033 0.000 1.023 110 N CA 1.482 54.557 53.050 0.042 0.000 0.857 110 N CB -0.464 38.039 38.487 0.028 0.000 1.013 110 N HN 0.268 nan 8.380 nan 0.000 0.426 111 E N 0.943 121.173 120.200 0.050 0.000 2.051 111 E HA 0.059 4.411 4.350 0.003 0.000 0.189 111 E C 2.075 178.747 176.600 0.121 0.000 0.979 111 E CA 0.935 57.373 56.400 0.063 0.000 0.803 111 E CB -0.362 29.360 29.700 0.036 0.000 0.761 111 E HN 0.326 nan 8.360 nan 0.000 0.451 112 A N 1.110 124.022 122.820 0.154 0.000 1.883 112 A HA -0.201 4.121 4.320 0.003 0.000 0.217 112 A C 2.199 179.884 177.584 0.168 0.000 1.186 112 A CA 1.599 53.806 52.037 0.283 0.000 0.624 112 A CB -0.847 18.388 19.000 0.392 0.000 0.822 112 A HN 0.301 nan 8.150 nan 0.000 0.444 113 L N -0.110 121.014 121.223 -0.164 0.000 2.043 113 L HA -0.178 4.164 4.340 0.003 0.000 0.212 113 L C 2.126 178.865 176.870 -0.218 0.000 1.075 113 L CA 2.332 56.750 54.840 -0.704 0.000 0.752 113 L CB -0.343 41.375 42.059 -0.568 0.000 0.891 113 L HN 0.524 nan 8.230 nan 0.000 0.432 114 I N -1.521 119.037 120.570 -0.021 0.000 2.617 114 I HA -0.186 3.985 4.170 0.003 0.000 0.256 114 I C 2.257 178.477 176.117 0.172 0.000 1.167 114 I CA 1.242 62.574 61.300 0.054 0.000 1.469 114 I CB -0.581 37.445 38.000 0.045 0.000 1.098 114 I HN 0.361 nan 8.210 nan 0.000 0.436 115 F N 1.296 121.308 119.950 0.104 0.000 2.146 115 F HA -0.239 4.289 4.527 0.002 0.000 0.298 115 F C 2.495 178.457 175.800 0.270 0.000 1.096 115 F CA 1.897 60.020 58.000 0.204 0.000 1.275 115 F CB -0.871 38.268 39.000 0.231 0.000 1.008 115 F HN 0.200 nan 8.300 nan 0.000 0.480 116 Y N 1.008 121.411 120.300 0.171 0.000 2.181 116 Y HA -0.233 4.318 4.550 0.002 0.000 0.288 116 Y C 2.216 178.150 175.900 0.057 0.000 1.146 116 Y CA 2.072 60.247 58.100 0.125 0.000 1.164 116 Y CB -0.657 37.913 38.460 0.184 0.000 0.982 116 Y HN -0.019 nan 8.280 nan 0.000 0.515 117 N N 0.589 119.384 118.700 0.158 0.000 2.309 117 N HA -0.148 4.594 4.740 0.003 0.000 0.182 117 N C 1.684 177.193 175.510 -0.000 0.000 1.018 117 N CA 1.212 54.298 53.050 0.060 0.000 0.876 117 N CB -0.271 38.255 38.487 0.065 0.000 0.972 117 N HN 0.442 nan 8.380 nan 0.000 0.434 118 K N 0.456 120.855 120.400 -0.001 0.000 2.062 118 K HA 0.040 4.362 4.320 0.003 0.000 0.205 118 K C 1.853 178.535 176.600 0.136 0.000 1.051 118 K CA 0.486 56.758 56.287 -0.025 0.000 0.941 118 K CB -0.036 32.352 32.500 -0.187 0.000 0.719 118 K HN -0.093 nan 8.250 nan 0.000 0.440 119 I N 1.686 122.307 120.570 0.084 0.000 2.069 119 I HA -0.362 3.809 4.170 0.003 0.000 0.237 119 I C 1.982 178.110 176.117 0.018 0.000 1.053 119 I CA 1.262 62.539 61.300 -0.038 0.000 1.311 119 I CB -0.278 37.595 38.000 -0.213 0.000 1.030 119 I HN 0.217 nan 8.210 nan 0.000 0.398 120 I N 0.254 120.796 120.570 -0.047 0.000 2.236 120 I HA -0.333 3.838 4.170 0.003 0.000 0.249 120 I C 2.073 178.241 176.117 0.086 0.000 1.102 120 I CA 1.738 63.051 61.300 0.021 0.000 1.365 120 I CB -1.570 36.354 38.000 -0.127 0.000 1.051 120 I HN 0.352 nan 8.210 nan 0.000 0.420 121 D N 0.179 120.612 120.400 0.055 0.000 2.224 121 D HA -0.160 4.482 4.640 0.003 0.000 0.205 121 D C 2.124 178.479 176.300 0.092 0.000 0.965 121 D CA 0.816 54.851 54.000 0.058 0.000 0.852 121 D CB 0.102 40.916 40.800 0.023 0.000 0.947 121 D HN 0.299 nan 8.370 nan 0.000 0.494 122 E N -0.030 120.245 120.200 0.125 0.000 2.112 122 E HA -0.075 4.277 4.350 0.003 0.000 0.190 122 E C 1.751 178.404 176.600 0.088 0.000 0.979 122 E CA 0.330 56.806 56.400 0.126 0.000 0.814 122 E CB -0.346 29.496 29.700 0.236 0.000 0.762 122 E HN 0.073 nan 8.360 nan 0.000 0.460 123 F N 1.540 121.497 119.950 0.012 0.000 2.091 123 F HA -0.211 4.318 4.527 0.002 0.000 0.299 123 F C 2.009 177.825 175.800 0.027 0.000 1.103 123 F CA 1.634 59.634 58.000 -0.000 0.000 1.228 123 F CB -0.284 38.687 39.000 -0.048 0.000 0.984 123 F HN 0.039 nan 8.300 nan 0.000 0.477 124 K N -0.069 120.461 120.400 0.217 0.000 2.002 124 K HA -0.230 4.092 4.320 0.003 0.000 0.209 124 K C 2.057 178.732 176.600 0.124 0.000 1.048 124 K CA 1.673 58.032 56.287 0.119 0.000 0.930 124 K CB -0.445 32.089 32.500 0.057 0.000 0.714 124 K HN 0.111 nan 8.250 nan 0.000 0.438 125 K N 1.636 122.098 120.400 0.103 0.000 2.077 125 K HA -0.283 4.038 4.320 0.003 0.000 0.213 125 K C 2.222 178.883 176.600 0.101 0.000 1.051 125 K CA 1.890 58.228 56.287 0.085 0.000 0.929 125 K CB 0.001 32.543 32.500 0.070 0.000 0.715 125 K HN 0.181 nan 8.250 nan 0.000 0.451 126 Q N -1.378 118.495 119.800 0.121 0.000 2.016 126 Q HA -0.181 4.160 4.340 0.003 0.000 0.200 126 Q C 1.947 178.046 176.000 0.165 0.000 0.978 126 Q CA 1.722 57.592 55.803 0.112 0.000 0.833 126 Q CB -0.204 28.580 28.738 0.077 0.000 0.895 126 Q HN 0.398 nan 8.270 nan 0.000 0.427 127 Y N 0.405 120.753 120.300 0.080 0.000 2.226 127 Y HA 0.121 4.673 4.550 0.003 0.000 0.275 127 Y C 0.507 176.429 175.900 0.035 0.000 1.087 127 Y CA 0.831 58.967 58.100 0.060 0.000 1.086 127 Y CB 0.416 38.925 38.460 0.081 0.000 1.026 127 Y HN 0.074 nan 8.280 nan 0.000 0.484 128 N N -0.288 118.616 118.700 0.340 0.000 3.049 128 N HA 0.002 4.744 4.740 0.003 0.000 0.244 128 N C -0.397 175.083 175.510 -0.050 0.000 1.203 128 N CA 0.359 53.475 53.050 0.109 0.000 0.945 128 N CB 0.831 39.408 38.487 0.151 0.000 1.616 128 N HN 0.256 nan 8.380 nan 0.000 0.505 129 D N 1.138 121.528 120.400 -0.016 0.000 2.092 129 D HA -0.143 4.498 4.640 0.003 0.000 0.193 129 D C 0.530 176.782 176.300 -0.080 0.000 0.994 129 D CA 2.078 56.057 54.000 -0.036 0.000 0.828 129 D CB 0.178 40.970 40.800 -0.013 0.000 0.963 129 D HN 0.604 nan 8.370 nan 0.000 0.450 130 D N -0.642 119.709 120.400 -0.082 0.000 2.269 130 D HA -0.061 4.581 4.640 0.003 0.000 0.208 130 D C 1.422 177.629 176.300 -0.155 0.000 0.963 130 D CA 0.645 54.590 54.000 -0.093 0.000 0.864 130 D CB 0.035 40.798 40.800 -0.061 0.000 0.936 130 D HN 0.158 nan 8.370 nan 0.000 0.505 131 K N -0.023 120.215 120.400 -0.271 0.000 2.444 131 K HA 0.222 4.543 4.320 0.003 0.000 0.193 131 K C 0.119 176.481 176.600 -0.396 0.000 1.024 131 K CA -0.047 55.997 56.287 -0.405 0.000 1.077 131 K CB 0.772 32.777 32.500 -0.824 0.000 0.833 131 K HN 0.236 nan 8.250 nan 0.000 0.517 132 I N 1.226 121.620 120.570 -0.294 0.000 2.436 132 I HA 0.177 4.348 4.170 0.003 0.000 0.289 132 I C -0.668 175.340 176.117 -0.181 0.000 1.010 132 I CA -0.501 60.638 61.300 -0.268 0.000 1.098 132 I CB 1.693 39.536 38.000 -0.262 0.000 1.266 132 I HN -0.256 nan 8.210 nan 0.000 0.434 133 K N 6.756 127.051 120.400 -0.175 0.000 2.378 133 K HA 0.688 5.010 4.320 0.003 0.000 0.252 133 K C -1.139 175.407 176.600 -0.090 0.000 0.931 133 K CA -0.734 55.487 56.287 -0.110 0.000 0.794 133 K CB 2.615 35.059 32.500 -0.093 0.000 1.181 133 K HN 0.401 nan 8.250 nan 0.000 0.425 134 I N -1.445 119.111 120.570 -0.022 0.000 3.133 134 I HA 0.683 4.855 4.170 0.003 0.000 0.311 134 I C 0.516 176.667 176.117 0.057 0.000 1.072 134 I CA -0.612 60.722 61.300 0.056 0.000 1.015 134 I CB 1.133 39.233 38.000 0.167 0.000 1.233 134 I HN 0.573 nan 8.210 nan 0.000 0.473 135 G N 0.428 109.285 108.800 0.095 0.000 2.606 135 G HA2 0.461 4.422 3.960 0.003 0.000 0.262 135 G HA3 0.461 4.422 3.960 0.003 0.000 0.262 135 G C -1.030 173.911 174.900 0.068 0.000 1.394 135 G CA -0.879 44.244 45.100 0.039 0.000 1.044 135 G HN 0.828 nan 8.290 nan 0.000 0.553 136 K N -0.115 120.304 120.400 0.032 0.000 2.264 136 K HA 0.331 4.653 4.320 0.003 0.000 0.277 136 K C -0.751 175.871 176.600 0.038 0.000 1.067 136 K CA -0.636 55.685 56.287 0.057 0.000 0.900 136 K CB 0.346 32.874 32.500 0.046 0.000 1.124 136 K HN 0.229 nan 8.250 nan 0.000 0.469 137 F N 3.833 123.728 119.950 -0.092 0.000 2.602 137 F HA 0.103 4.631 4.527 0.002 0.000 0.385 137 F C 1.438 177.186 175.800 -0.086 0.000 1.063 137 F CA 1.917 59.809 58.000 -0.180 0.000 1.233 137 F CB 0.457 39.310 39.000 -0.245 0.000 1.067 137 F HN 0.943 nan 8.300 nan 0.000 0.564 138 G N 3.904 112.341 108.800 -0.604 0.000 2.233 138 G HA2 -0.337 3.624 3.960 0.003 0.000 0.270 138 G HA3 -0.337 3.624 3.960 0.003 0.000 0.270 138 G C -0.027 174.833 174.900 -0.068 0.000 1.011 138 G CA 0.289 45.221 45.100 -0.279 0.000 0.762 138 G HN 0.722 nan 8.290 nan 0.000 0.511 139 N N -1.169 117.493 118.700 -0.064 0.000 2.432 139 N HA 0.446 5.188 4.740 0.003 0.000 0.292 139 N C -0.618 174.903 175.510 0.019 0.000 1.193 139 N CA -0.689 52.371 53.050 0.018 0.000 0.878 139 N CB 1.338 39.849 38.487 0.041 0.000 1.252 139 N HN 0.164 nan 8.380 nan 0.000 0.520 140 Y N 1.397 121.675 120.300 -0.037 0.000 2.377 140 Y HA 0.250 4.801 4.550 0.002 0.000 0.330 140 Y C -0.399 175.483 175.900 -0.030 0.000 1.108 140 Y CA 0.148 58.224 58.100 -0.039 0.000 1.308 140 Y CB 0.425 38.871 38.460 -0.023 0.000 1.216 140 Y HN 0.329 nan 8.280 nan 0.000 0.518 141 M N 5.270 124.479 119.600 -0.652 0.000 2.602 141 M HA 0.269 4.751 4.480 0.003 0.000 0.312 141 M C -1.216 174.703 176.300 -0.636 0.000 1.181 141 M CA -0.887 54.153 55.300 -0.433 0.000 0.910 141 M CB 2.201 34.663 32.600 -0.230 0.000 1.723 141 M HN 0.732 nan 8.290 nan 0.000 0.459 142 N N 1.726 120.274 118.700 -0.254 0.000 2.424 142 N HA 0.621 5.362 4.740 0.003 0.000 0.271 142 N C -1.943 173.520 175.510 -0.079 0.000 0.985 142 N CA -0.418 52.552 53.050 -0.133 0.000 0.921 142 N CB 0.905 39.402 38.487 0.017 0.000 1.149 142 N HN 0.550 nan 8.380 nan 0.000 0.492 143 I N 2.479 123.013 120.570 -0.060 0.000 2.411 143 I HA 0.224 4.396 4.170 0.003 0.000 0.284 143 I C -0.796 175.322 176.117 0.002 0.000 1.012 143 I CA -0.682 60.605 61.300 -0.020 0.000 1.119 143 I CB 1.470 39.474 38.000 0.006 0.000 1.261 143 I HN 0.458 nan 8.210 nan 0.000 0.448 144 D N 6.224 126.624 120.400 -0.001 0.000 2.325 144 D HA 0.259 4.901 4.640 0.003 0.000 0.251 144 D C -0.405 175.900 176.300 0.008 0.000 1.196 144 D CA 0.171 54.175 54.000 0.005 0.000 0.866 144 D CB 1.699 42.501 40.800 0.002 0.000 1.101 144 D HN 0.066 nan 8.370 nan 0.000 0.476 145 V N 2.820 122.745 119.914 0.019 0.000 2.448 145 V HA 0.196 4.317 4.120 0.003 0.000 0.295 145 V C 0.404 176.509 176.094 0.018 0.000 1.025 145 V CA -0.632 61.682 62.300 0.025 0.000 0.859 145 V CB 2.067 33.925 31.823 0.059 0.000 0.988 145 V HN 0.446 nan 8.190 nan 0.000 0.431 146 T N 4.868 119.428 114.554 0.010 0.000 3.162 146 T HA 0.184 4.536 4.350 0.003 0.000 0.316 146 T C 0.399 175.107 174.700 0.013 0.000 1.182 146 T CA -0.191 61.914 62.100 0.008 0.000 1.015 146 T CB -0.690 68.178 68.868 -0.000 0.000 1.089 146 T HN 0.511 nan 8.240 nan 0.000 0.646 147 N N 3.592 122.303 118.700 0.018 0.000 2.427 147 N HA 0.006 4.747 4.740 0.003 0.000 0.269 147 N C -0.269 175.249 175.510 0.014 0.000 1.235 147 N CA 0.105 53.167 53.050 0.021 0.000 0.934 147 N CB 0.810 39.310 38.487 0.022 0.000 1.121 147 N HN 0.599 nan 8.380 nan 0.000 0.480 148 D N 2.230 122.638 120.400 0.014 0.000 2.479 148 D HA 0.443 5.085 4.640 0.003 0.000 0.218 148 D C 0.865 177.163 176.300 -0.004 0.000 1.131 148 D CA -0.298 53.709 54.000 0.011 0.000 0.916 148 D CB 0.032 40.849 40.800 0.029 0.000 1.022 148 D HN 0.657 nan 8.370 nan 0.000 0.515 149 G N 3.852 112.650 108.800 -0.002 0.000 3.957 149 G HA2 -0.062 3.899 3.960 0.003 0.000 0.131 149 G HA3 -0.062 3.899 3.960 0.003 0.000 0.131 149 G C -1.910 172.996 174.900 0.009 0.000 2.236 149 G CA -0.234 44.864 45.100 -0.004 0.000 1.096 149 G HN 0.585 nan 8.290 nan 0.000 0.322 150 P HA 0.705 nan 4.420 nan 0.000 0.276 150 P C -1.168 176.155 177.300 0.038 0.000 1.244 150 P CA -0.255 62.857 63.100 0.020 0.000 0.801 150 P CB 2.170 33.881 31.700 0.018 0.000 1.006 151 V N 1.208 121.142 119.914 0.032 0.000 2.380 151 V HA 0.266 4.388 4.120 0.003 0.000 0.286 151 V C 0.045 176.158 176.094 0.032 0.000 1.015 151 V CA -0.292 62.040 62.300 0.054 0.000 0.834 151 V CB 1.395 33.262 31.823 0.073 0.000 1.009 151 V HN 0.650 nan 8.190 nan 0.000 0.428 152 T N 6.451 121.026 114.554 0.035 0.000 2.779 152 T HA 0.645 4.997 4.350 0.003 0.000 0.280 152 T C -0.413 174.306 174.700 0.033 0.000 0.987 152 T CA -0.261 61.862 62.100 0.039 0.000 0.966 152 T CB 1.065 69.951 68.868 0.031 0.000 0.933 152 T HN 0.256 nan 8.240 nan 0.000 0.442 153 I N 2.991 123.592 120.570 0.051 0.000 2.693 153 I HA 0.478 4.650 4.170 0.003 0.000 0.303 153 I C -0.969 175.236 176.117 0.146 0.000 1.025 153 I CA -1.116 60.214 61.300 0.049 0.000 1.086 153 I CB 2.003 40.003 38.000 0.001 0.000 1.268 153 I HN 0.674 nan 8.210 nan 0.000 0.440 154 Y N 5.824 126.118 120.300 -0.011 0.000 2.315 154 Y HA 0.535 5.087 4.550 0.002 0.000 0.324 154 Y C -1.364 174.543 175.900 0.012 0.000 1.062 154 Y CA -0.851 57.249 58.100 0.000 0.000 1.159 154 Y CB 0.895 39.346 38.460 -0.015 0.000 1.145 154 Y HN 0.252 nan 8.280 nan 0.000 0.442 155 I N 5.558 125.791 120.570 -0.562 0.000 2.441 155 I HA 0.317 4.489 4.170 0.003 0.000 0.295 155 I C -0.715 174.989 176.117 -0.689 0.000 0.994 155 I CA -0.765 60.260 61.300 -0.457 0.000 1.144 155 I CB 1.793 39.737 38.000 -0.093 0.000 1.314 155 I HN 0.630 nan 8.210 nan 0.000 0.445 156 D N 3.982 124.086 120.400 -0.495 0.000 2.420 156 D HA 0.135 4.777 4.640 0.003 0.000 0.255 156 D C 1.158 177.350 176.300 -0.181 0.000 1.185 156 D CA -0.187 53.627 54.000 -0.311 0.000 0.904 156 D CB 1.362 42.045 40.800 -0.194 0.000 1.102 156 D HN 0.701 nan 8.370 nan 0.000 0.534 157 T N 1.238 115.700 114.554 -0.154 0.000 2.737 157 T HA -0.259 4.093 4.350 0.003 0.000 0.269 157 T C 1.404 176.066 174.700 -0.062 0.000 1.040 157 T CA 1.154 63.132 62.100 -0.203 0.000 1.142 157 T CB -0.422 68.379 68.868 -0.110 0.000 0.861 157 T HN 0.375 nan 8.240 nan 0.000 0.456 158 H N 1.608 120.593 119.070 -0.141 0.000 2.568 158 H HA 0.125 4.682 4.556 0.003 0.000 0.285 158 H C 0.990 176.253 175.328 -0.108 0.000 1.048 158 H CA 0.461 56.430 56.048 -0.131 0.000 1.197 158 H CB -0.430 29.257 29.762 -0.124 0.000 1.343 158 H HN 0.536 nan 8.280 nan 0.000 0.614 159 D N -0.458 119.936 120.400 -0.011 0.000 2.395 159 D HA 0.093 4.734 4.640 0.003 0.000 0.213 159 D C 0.366 176.610 176.300 -0.093 0.000 1.110 159 D CA 0.208 54.185 54.000 -0.039 0.000 0.835 159 D CB 1.087 41.865 40.800 -0.037 0.000 0.965 159 D HN 0.169 nan 8.370 nan 0.000 0.505 160 I N 0.436 120.917 120.570 -0.150 0.000 3.264 160 I HA 0.259 4.431 4.170 0.003 0.000 0.315 160 I C 0.168 176.193 176.117 -0.155 0.000 1.154 160 I CA -0.823 60.362 61.300 -0.191 0.000 0.962 160 I CB 1.531 39.292 38.000 -0.398 0.000 1.265 160 I HN -0.248 nan 8.210 nan 0.000 0.463 161 N N 0.000 118.629 118.700 -0.118 0.000 1.763 161 N HA 0.000 4.742 4.740 0.003 0.000 0.220 161 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 161 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667