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 2v68_1_N DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.106 0.000 1.140 2 M CA 0.000 55.346 55.300 0.076 0.000 0.988 2 M CB 0.000 32.653 32.600 0.088 0.000 1.302 3 V N 1.739 121.710 119.914 0.095 0.000 2.370 3 V HA 0.331 4.451 4.120 0.000 0.000 0.283 3 V C -0.375 175.814 176.094 0.158 0.000 1.023 3 V CA -0.507 61.864 62.300 0.118 0.000 0.857 3 V CB 1.799 33.662 31.823 0.067 0.000 0.985 3 V HN 0.848 nan 8.190 nan 0.000 0.443 4 W N 4.320 125.631 121.300 0.019 0.000 2.381 4 W HA 0.095 4.755 4.660 0.000 0.000 0.321 4 W C 0.536 177.063 176.519 0.015 0.000 1.407 4 W CA 0.261 57.621 57.345 0.024 0.000 1.274 4 W CB 1.061 30.545 29.460 0.040 0.000 1.310 4 W HN 0.581 nan 8.180 nan 0.000 0.551 5 T N 7.980 122.337 114.554 -0.328 0.000 2.851 5 T HA 0.136 4.486 4.350 0.000 0.000 0.298 5 T C -1.047 173.570 174.700 -0.139 0.000 0.977 5 T CA -1.359 60.618 62.100 -0.205 0.000 1.126 5 T CB 1.290 70.016 68.868 -0.236 0.000 0.916 5 T HN 0.373 nan 8.240 nan 0.000 0.529 6 P HA 0.161 nan 4.420 nan 0.000 0.251 6 P C -0.154 177.130 177.300 -0.027 0.000 1.223 6 P CA 0.054 63.160 63.100 0.010 0.000 0.796 6 P CB 0.231 31.951 31.700 0.033 0.000 1.068 7 V N 1.324 121.203 119.914 -0.058 0.000 2.407 7 V HA 0.202 4.322 4.120 0.000 0.000 0.278 7 V C 0.492 176.542 176.094 -0.074 0.000 1.037 7 V CA -0.587 61.679 62.300 -0.057 0.000 0.900 7 V CB -0.284 31.508 31.823 -0.053 0.000 0.983 7 V HN 0.149 nan 8.190 nan 0.000 0.459 8 N N 3.568 122.237 118.700 -0.052 0.000 2.707 8 N HA -0.242 4.498 4.740 0.000 0.000 0.253 8 N C 0.338 175.820 175.510 -0.047 0.000 0.998 8 N CA 0.885 53.911 53.050 -0.041 0.000 0.751 8 N CB -0.819 37.635 38.487 -0.054 0.000 0.920 8 N HN 0.864 nan 8.380 nan 0.000 0.539 9 N N 0.098 118.773 118.700 -0.042 0.000 2.553 9 N HA 0.032 4.772 4.740 0.000 0.000 0.298 9 N C -0.782 174.744 175.510 0.026 0.000 1.596 9 N CA -0.435 52.586 53.050 -0.048 0.000 0.910 9 N CB 0.310 38.705 38.487 -0.154 0.000 1.336 9 N HN 0.086 nan 8.380 nan 0.000 0.497 10 K N 0.930 121.368 120.400 0.063 0.000 2.355 10 K HA 0.143 4.463 4.320 0.000 0.000 0.270 10 K C 0.308 177.026 176.600 0.196 0.000 1.003 10 K CA 0.266 56.586 56.287 0.055 0.000 0.957 10 K CB 0.950 33.420 32.500 -0.051 0.000 0.939 10 K HN 0.252 nan 8.250 nan 0.000 0.482 11 M N 1.127 120.830 119.600 0.172 0.000 2.852 11 M HA 0.394 4.874 4.480 0.000 0.000 0.301 11 M C -0.215 176.225 176.300 0.233 0.000 1.229 11 M CA -0.603 54.826 55.300 0.214 0.000 0.832 11 M CB 0.640 33.342 32.600 0.170 0.000 1.726 11 M HN 0.472 nan 8.290 nan 0.000 0.497 12 F N 0.712 120.772 119.950 0.183 0.000 2.556 12 F HA 0.210 4.737 4.527 0.000 0.000 0.384 12 F C 0.375 176.220 175.800 0.075 0.000 1.493 12 F CA -0.026 58.049 58.000 0.125 0.000 1.119 12 F CB 0.450 39.518 39.000 0.112 0.000 1.280 12 F HN 0.544 nan 8.300 nan 0.000 0.525 13 E N -0.905 119.377 120.200 0.138 0.000 3.365 13 E HA -0.262 4.088 4.350 0.000 0.000 0.286 13 E C 0.048 176.708 176.600 0.100 0.000 1.466 13 E CA 1.280 57.721 56.400 0.069 0.000 1.995 13 E CB -1.078 28.599 29.700 -0.040 0.000 1.981 13 E HN 0.199 nan 8.360 nan 0.000 0.495 14 T N 1.088 115.622 114.554 -0.034 0.000 2.871 14 T HA 0.223 4.573 4.350 0.000 0.000 0.296 14 T C 0.914 175.559 174.700 -0.091 0.000 0.998 14 T CA 1.206 63.175 62.100 -0.219 0.000 1.162 14 T CB -0.566 68.004 68.868 -0.496 0.000 0.947 14 T HN 0.444 nan 8.240 nan 0.000 0.536 15 F N 0.135 120.159 119.950 0.123 0.000 2.544 15 F HA -0.311 4.216 4.527 0.000 0.000 0.389 15 F C 2.007 177.899 175.800 0.153 0.000 0.588 15 F CA 0.411 58.465 58.000 0.090 0.000 1.461 15 F CB -2.094 36.887 39.000 -0.032 0.000 1.995 15 F HN 0.669 nan 8.300 nan 0.000 0.282 16 S N -0.830 115.097 115.700 0.378 0.000 2.555 16 S HA -0.081 4.389 4.470 0.000 0.000 0.230 16 S C 0.907 175.644 174.600 0.227 0.000 0.978 16 S CA 0.960 59.342 58.200 0.304 0.000 0.934 16 S CB -0.385 62.999 63.200 0.307 0.000 0.766 16 S HN 0.519 nan 8.310 nan 0.000 0.533 17 Y N 1.384 121.809 120.300 0.208 0.000 2.466 17 Y HA 0.492 5.042 4.550 0.000 0.000 0.272 17 Y C 0.789 176.792 175.900 0.171 0.000 1.169 17 Y CA -0.578 57.645 58.100 0.205 0.000 1.285 17 Y CB -0.011 38.550 38.460 0.169 0.000 1.078 17 Y HN 0.231 nan 8.280 nan 0.000 0.523 18 L N 0.625 122.001 121.223 0.255 0.000 2.375 18 L HA 0.404 4.744 4.340 0.000 0.000 0.268 18 L C -2.042 174.888 176.870 0.101 0.000 1.058 18 L CA -2.303 52.625 54.840 0.147 0.000 0.803 18 L CB 0.545 42.650 42.059 0.077 0.000 1.212 18 L HN -0.155 nan 8.230 nan 0.000 0.451 19 P HA 0.066 nan 4.420 nan 0.000 0.266 19 P C -2.446 174.871 177.300 0.028 0.000 1.193 19 P CA -0.649 62.478 63.100 0.045 0.000 0.770 19 P CB -0.369 31.344 31.700 0.022 0.000 0.836 20 P HA -0.021 nan 4.420 nan 0.000 0.263 20 P C -0.304 176.991 177.300 -0.009 0.000 1.175 20 P CA 0.542 63.660 63.100 0.029 0.000 0.761 20 P CB 0.190 31.915 31.700 0.041 0.000 0.794 21 L N 2.764 123.970 121.223 -0.028 0.000 2.410 21 L HA 0.121 4.461 4.340 0.000 0.000 0.273 21 L C 1.437 178.284 176.870 -0.038 0.000 1.152 21 L CA -0.211 54.582 54.840 -0.078 0.000 0.855 21 L CB -0.001 41.973 42.059 -0.142 0.000 1.129 21 L HN 0.466 nan 8.230 nan 0.000 0.463 22 T N -1.901 112.623 114.554 -0.049 0.000 2.813 22 T HA 0.038 4.388 4.350 0.000 0.000 0.297 22 T C 0.840 175.529 174.700 -0.019 0.000 1.036 22 T CA -0.787 61.295 62.100 -0.029 0.000 1.044 22 T CB 1.059 69.907 68.868 -0.033 0.000 0.993 22 T HN 0.491 nan 8.240 nan 0.000 0.535 23 D N -0.044 120.352 120.400 -0.006 0.000 2.149 23 D HA -0.113 4.527 4.640 0.000 0.000 0.198 23 D C 1.836 178.138 176.300 0.002 0.000 0.990 23 D CA 1.375 55.379 54.000 0.005 0.000 0.839 23 D CB -0.200 40.602 40.800 0.004 0.000 0.948 23 D HN 0.891 nan 8.370 nan 0.000 0.460 24 E N 0.344 120.537 120.200 -0.012 0.000 2.150 24 E HA -0.166 4.184 4.350 0.000 0.000 0.193 24 E C 1.867 178.447 176.600 -0.034 0.000 0.985 24 E CA 0.702 57.092 56.400 -0.017 0.000 0.814 24 E CB 0.143 29.830 29.700 -0.022 0.000 0.752 24 E HN 0.289 nan 8.360 nan 0.000 0.466 25 Q N 0.042 119.806 119.800 -0.060 0.000 2.123 25 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 25 Q C 2.231 178.162 176.000 -0.114 0.000 0.966 25 Q CA 1.073 56.806 55.803 -0.116 0.000 0.845 25 Q CB 0.084 28.723 28.738 -0.165 0.000 0.907 25 Q HN 0.389 nan 8.270 nan 0.000 0.439 26 I N 0.434 120.981 120.570 -0.038 0.000 2.202 26 I HA -0.267 3.903 4.170 0.000 0.000 0.242 26 I C 2.387 178.572 176.117 0.113 0.000 1.091 26 I CA 0.958 62.303 61.300 0.076 0.000 1.368 26 I CB -0.361 37.732 38.000 0.154 0.000 1.058 26 I HN 0.156 nan 8.210 nan 0.000 0.410 27 A N 0.755 123.615 122.820 0.066 0.000 1.940 27 A HA -0.206 4.114 4.320 0.000 0.000 0.219 27 A C 2.531 180.155 177.584 0.067 0.000 1.176 27 A CA 1.937 54.014 52.037 0.066 0.000 0.631 27 A CB -0.850 18.173 19.000 0.038 0.000 0.814 27 A HN 0.449 nan 8.150 nan 0.000 0.446 28 A N -1.120 121.719 122.820 0.031 0.000 1.902 28 A HA -0.195 4.125 4.320 0.000 0.000 0.217 28 A C 2.123 179.753 177.584 0.076 0.000 1.181 28 A CA 1.712 53.764 52.037 0.025 0.000 0.623 28 A CB -0.460 18.518 19.000 -0.036 0.000 0.818 28 A HN 0.504 nan 8.150 nan 0.000 0.443 29 Q N -0.267 119.579 119.800 0.077 0.000 2.084 29 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 29 Q C 2.340 178.534 176.000 0.323 0.000 0.978 29 Q CA 1.595 57.522 55.803 0.207 0.000 0.844 29 Q CB -0.911 27.939 28.738 0.185 0.000 0.898 29 Q HN 0.489 nan 8.270 nan 0.000 0.426 30 V N 2.013 122.080 119.914 0.255 0.000 2.407 30 V HA -0.230 3.890 4.120 0.000 0.000 0.248 30 V C 1.695 177.885 176.094 0.161 0.000 1.055 30 V CA 1.949 64.371 62.300 0.203 0.000 1.049 30 V CB -0.556 31.356 31.823 0.148 0.000 0.662 30 V HN 0.244 nan 8.190 nan 0.000 0.455 31 D N -1.137 119.347 120.400 0.141 0.000 2.178 31 D HA -0.186 4.454 4.640 0.000 0.000 0.201 31 D C 1.908 178.286 176.300 0.131 0.000 0.980 31 D CA 1.250 55.314 54.000 0.106 0.000 0.842 31 D CB -0.219 40.632 40.800 0.084 0.000 0.948 31 D HN 0.562 nan 8.370 nan 0.000 0.472 32 Y N 1.479 121.814 120.300 0.057 0.000 2.200 32 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 32 Y C 2.180 178.098 175.900 0.031 0.000 1.137 32 Y CA 0.969 59.101 58.100 0.054 0.000 1.163 32 Y CB -0.392 38.149 38.460 0.135 0.000 0.988 32 Y HN -0.101 nan 8.280 nan 0.000 0.518 33 I N -1.221 119.437 120.570 0.147 0.000 2.127 33 I HA -0.352 3.818 4.170 0.000 0.000 0.241 33 I C 2.238 178.303 176.117 -0.088 0.000 1.075 33 I CA 1.564 62.940 61.300 0.127 0.000 1.334 33 I CB -0.803 37.335 38.000 0.230 0.000 1.040 33 I HN 0.043 nan 8.210 nan 0.000 0.405 34 V N 1.097 120.986 119.914 -0.040 0.000 2.307 34 V HA -0.271 3.849 4.120 0.000 0.000 0.245 34 V C 2.747 178.747 176.094 -0.158 0.000 1.045 34 V CA 1.946 64.207 62.300 -0.064 0.000 1.024 34 V CB -1.046 30.772 31.823 -0.008 0.000 0.651 34 V HN 0.513 nan 8.190 nan 0.000 0.449 35 A N 0.046 122.758 122.820 -0.181 0.000 2.024 35 A HA -0.223 4.097 4.320 0.000 0.000 0.220 35 A C 1.948 179.298 177.584 -0.390 0.000 1.164 35 A CA 1.976 53.882 52.037 -0.219 0.000 0.643 35 A CB -0.522 18.388 19.000 -0.149 0.000 0.806 35 A HN 0.636 nan 8.150 nan 0.000 0.451 36 N N -1.402 116.888 118.700 -0.685 0.000 2.280 36 N HA 0.132 4.872 4.740 0.000 0.000 0.192 36 N C 1.052 176.019 175.510 -0.905 0.000 1.109 36 N CA 0.859 53.264 53.050 -1.074 0.000 0.855 36 N CB 0.509 37.663 38.487 -2.221 0.000 0.974 36 N HN 0.599 nan 8.380 nan 0.000 0.482 37 G N 0.725 109.223 108.800 -0.503 0.000 2.143 37 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 37 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 37 G C -0.147 174.723 174.900 -0.051 0.000 0.991 37 G CA -0.158 44.810 45.100 -0.220 0.000 0.689 37 G HN 0.194 nan 8.290 nan 0.000 0.522 38 W N -0.366 120.926 121.300 -0.014 0.000 2.129 38 W HA 0.651 5.311 4.660 0.000 0.000 0.349 38 W C 0.835 177.372 176.519 0.031 0.000 1.279 38 W CA -1.442 55.910 57.345 0.012 0.000 1.306 38 W CB 0.103 29.549 29.460 -0.023 0.000 1.140 38 W HN 0.062 nan 8.180 nan 0.000 0.613 39 I N 3.967 124.725 120.570 0.314 0.000 2.297 39 I HA 0.141 4.311 4.170 0.000 0.000 0.291 39 I C -1.968 174.199 176.117 0.083 0.000 1.033 39 I CA -1.895 59.510 61.300 0.176 0.000 1.253 39 I CB 0.515 38.632 38.000 0.195 0.000 1.396 39 I HN -0.184 nan 8.210 nan 0.000 0.476 40 P HA 0.170 nan 4.420 nan 0.000 0.275 40 P C -0.765 176.516 177.300 -0.031 0.000 1.228 40 P CA -0.396 62.698 63.100 -0.009 0.000 0.786 40 P CB 1.035 32.751 31.700 0.028 0.000 0.927 41 C N 3.347 122.608 119.300 -0.066 0.000 3.082 41 C HA 0.612 5.072 4.460 0.000 0.000 0.324 41 C C -1.445 173.558 174.990 0.022 0.000 1.210 41 C CA -0.511 58.521 59.018 0.023 0.000 1.366 41 C CB 0.406 28.221 27.740 0.126 0.000 1.756 41 C HN 0.455 nan 8.230 nan 0.000 0.485 42 L N 3.592 124.905 121.223 0.150 0.000 2.334 42 L HA 0.704 5.044 4.340 0.000 0.000 0.276 42 L C -0.222 176.823 176.870 0.291 0.000 1.014 42 L CA -0.163 54.776 54.840 0.166 0.000 0.815 42 L CB 1.713 43.868 42.059 0.159 0.000 1.268 42 L HN 0.660 nan 8.230 nan 0.000 0.428 43 E N 2.154 122.523 120.200 0.281 0.000 2.343 43 E HA 0.635 4.985 4.350 0.000 0.000 0.270 43 E C -1.585 175.343 176.600 0.547 0.000 0.895 43 E CA -0.661 55.961 56.400 0.370 0.000 0.767 43 E CB 2.944 32.813 29.700 0.281 0.000 1.248 43 E HN 0.382 nan 8.360 nan 0.000 0.440 44 F N -0.589 119.526 119.950 0.275 0.000 2.626 44 F HA 0.919 5.446 4.527 0.000 0.000 0.311 44 F C -1.407 174.179 175.800 -0.357 0.000 1.088 44 F CA -1.073 56.923 58.000 -0.005 0.000 0.949 44 F CB 1.501 40.404 39.000 -0.161 0.000 1.322 44 F HN 0.489 nan 8.300 nan 0.000 0.461 45 A N 1.325 123.769 122.820 -0.627 0.000 2.547 45 A HA 0.563 4.883 4.320 0.000 0.000 0.297 45 A C -1.036 176.334 177.584 -0.358 0.000 1.056 45 A CA -0.802 50.767 52.037 -0.780 0.000 0.688 45 A CB 1.218 19.256 19.000 -1.604 0.000 1.282 45 A HN 1.009 nan 8.150 nan 0.000 0.400 46 E N 1.587 121.674 120.200 -0.189 0.000 2.408 46 E HA 0.435 4.785 4.350 0.000 0.000 0.259 46 E C 1.144 177.739 176.600 -0.008 0.000 1.110 46 E CA -0.054 56.323 56.400 -0.038 0.000 0.929 46 E CB 0.830 30.533 29.700 0.006 0.000 0.971 46 E HN 0.909 nan 8.360 nan 0.000 0.438 47 A N 2.850 125.744 122.820 0.123 0.000 1.958 47 A HA -0.270 4.050 4.320 0.000 0.000 0.221 47 A C 1.565 179.225 177.584 0.126 0.000 1.178 47 A CA 2.087 54.272 52.037 0.247 0.000 0.642 47 A CB -0.670 18.482 19.000 0.253 0.000 0.816 47 A HN 0.755 nan 8.150 nan 0.000 0.453 48 D N -0.643 119.800 120.400 0.072 0.000 2.312 48 D HA -0.028 4.612 4.640 0.000 0.000 0.211 48 D C 1.086 177.400 176.300 0.023 0.000 0.964 48 D CA 0.795 54.832 54.000 0.062 0.000 0.877 48 D CB 0.017 40.848 40.800 0.051 0.000 0.924 48 D HN 0.355 nan 8.370 nan 0.000 0.515 49 K N 0.011 120.379 120.400 -0.053 0.000 2.455 49 K HA 0.340 4.660 4.320 0.000 0.000 0.206 49 K C 1.074 177.562 176.600 -0.187 0.000 1.027 49 K CA -0.118 56.111 56.287 -0.098 0.000 1.113 49 K CB 1.394 33.808 32.500 -0.143 0.000 0.850 49 K HN -0.038 nan 8.250 nan 0.000 0.503 50 A N 0.067 122.753 122.820 -0.224 0.000 1.943 50 A HA 0.107 4.427 4.320 0.000 0.000 0.213 50 A C 0.365 177.828 177.584 -0.203 0.000 1.181 50 A CA 0.670 52.486 52.037 -0.369 0.000 0.653 50 A CB -0.007 18.482 19.000 -0.852 0.000 0.833 50 A HN 0.170 nan 8.150 nan 0.000 0.451 51 Y N -1.527 118.761 120.300 -0.021 0.000 2.420 51 Y HA 0.470 5.020 4.550 0.000 0.000 0.334 51 Y C 0.501 176.378 175.900 -0.038 0.000 1.094 51 Y CA -0.987 57.061 58.100 -0.087 0.000 1.126 51 Y CB 1.294 39.678 38.460 -0.128 0.000 1.217 51 Y HN -0.106 nan 8.280 nan 0.000 0.462 52 V N 3.564 123.531 119.914 0.089 0.000 2.644 52 V HA 0.058 4.178 4.120 0.000 0.000 0.305 52 V C 0.116 176.250 176.094 0.067 0.000 1.053 52 V CA 0.820 63.132 62.300 0.021 0.000 1.186 52 V CB -0.061 31.671 31.823 -0.152 0.000 0.895 52 V HN 0.928 nan 8.190 nan 0.000 0.490 53 S N 4.443 120.207 115.700 0.106 0.000 2.794 53 S HA 0.562 5.032 4.470 0.000 0.000 0.299 53 S C -0.062 174.633 174.600 0.158 0.000 1.179 53 S CA -0.857 57.412 58.200 0.116 0.000 0.838 53 S CB 1.893 65.147 63.200 0.090 0.000 1.206 53 S HN 0.568 nan 8.310 nan 0.000 0.523 54 N N 0.442 119.213 118.700 0.119 0.000 2.159 54 N HA 0.078 4.818 4.740 0.000 0.000 0.217 54 N C 1.253 176.779 175.510 0.026 0.000 1.223 54 N CA 0.321 53.433 53.050 0.103 0.000 0.896 54 N CB 0.265 38.798 38.487 0.077 0.000 1.064 54 N HN 0.817 nan 8.380 nan 0.000 0.518 55 E N 0.872 121.090 120.200 0.030 0.000 2.160 55 E HA -0.100 4.250 4.350 0.000 0.000 0.195 55 E C 0.910 177.452 176.600 -0.097 0.000 0.991 55 E CA 1.141 57.530 56.400 -0.020 0.000 0.810 55 E CB -0.291 29.414 29.700 0.009 0.000 0.742 55 E HN -0.031 nan 8.360 nan 0.000 0.466 56 S N 1.138 116.780 115.700 -0.097 0.000 2.453 56 S HA 0.088 4.558 4.470 0.000 0.000 0.231 56 S C 2.009 176.117 174.600 -0.820 0.000 1.005 56 S CA 0.745 58.785 58.200 -0.266 0.000 0.949 56 S CB -0.167 62.999 63.200 -0.056 0.000 0.774 56 S HN 0.546 nan 8.310 nan 0.000 0.510 57 A N 1.331 123.618 122.820 -0.888 0.000 2.131 57 A HA -0.008 4.312 4.320 0.000 0.000 0.220 57 A C 1.880 179.095 177.584 -0.614 0.000 1.158 57 A CA 0.686 52.010 52.037 -1.190 0.000 0.665 57 A CB -0.715 17.991 19.000 -0.489 0.000 0.795 57 A HN 0.545 nan 8.150 nan 0.000 0.460 58 I N -0.781 119.566 120.570 -0.371 0.000 2.423 58 I HA -0.257 3.913 4.170 0.000 0.000 0.254 58 I C 2.119 178.148 176.117 -0.146 0.000 1.151 58 I CA 1.235 62.422 61.300 -0.189 0.000 1.421 58 I CB -0.040 37.889 38.000 -0.118 0.000 1.079 58 I HN 0.321 nan 8.210 nan 0.000 0.431 59 R N -0.430 119.946 120.500 -0.207 0.000 2.310 59 R HA 0.156 4.496 4.340 0.000 0.000 0.202 59 R C 0.097 176.517 176.300 0.200 0.000 0.933 59 R CA -0.047 56.046 56.100 -0.011 0.000 1.054 59 R CB 0.028 30.340 30.300 0.020 0.000 0.985 59 R HN 0.244 nan 8.270 nan 0.000 0.489 60 F N -0.213 119.681 119.950 -0.093 0.000 2.399 60 F HA 0.335 4.862 4.527 0.000 0.000 0.328 60 F C 1.637 177.395 175.800 -0.069 0.000 1.084 60 F CA -1.321 56.616 58.000 -0.104 0.000 1.053 60 F CB 1.077 39.991 39.000 -0.143 0.000 1.209 60 F HN 0.004 nan 8.300 nan 0.000 0.502 61 G N 0.195 109.063 108.800 0.113 0.000 2.481 61 G HA2 0.009 3.969 3.960 0.000 0.000 0.251 61 G HA3 0.009 3.969 3.960 0.000 0.000 0.251 61 G C -0.069 174.865 174.900 0.056 0.000 1.492 61 G CA -0.507 44.621 45.100 0.047 0.000 1.060 61 G HN 0.530 nan 8.290 nan 0.000 0.553 62 S N 0.448 116.157 115.700 0.014 0.000 3.324 62 S HA 0.226 4.696 4.470 0.000 0.000 0.229 62 S C 0.827 175.420 174.600 -0.012 0.000 1.417 62 S CA -0.092 58.117 58.200 0.015 0.000 1.211 62 S CB -0.141 63.061 63.200 0.004 0.000 1.157 62 S HN 0.818 nan 8.310 nan 0.000 0.491 63 V N -1.065 118.829 119.914 -0.034 0.000 2.988 63 V HA 0.284 4.404 4.120 0.000 0.000 0.356 63 V C 1.256 177.291 176.094 -0.100 0.000 1.380 63 V CA -0.006 62.215 62.300 -0.130 0.000 1.184 63 V CB -0.247 31.410 31.823 -0.275 0.000 1.204 63 V HN 0.522 nan 8.190 nan 0.000 0.530 64 S N -1.153 114.594 115.700 0.079 0.000 2.562 64 S HA 0.053 4.523 4.470 0.000 0.000 0.221 64 S C 0.880 175.504 174.600 0.041 0.000 0.975 64 S CA 0.225 58.533 58.200 0.181 0.000 0.918 64 S CB -0.982 62.342 63.200 0.206 0.000 0.772 64 S HN 0.619 nan 8.310 nan 0.000 0.531 65 C N 2.541 121.839 119.300 -0.002 0.000 2.517 65 C HA 0.188 4.648 4.460 0.000 0.000 0.403 65 C C 1.442 176.398 174.990 -0.056 0.000 1.467 65 C CA -0.082 58.919 59.018 -0.028 0.000 1.542 65 C CB -2.042 25.691 27.740 -0.012 0.000 2.482 65 C HN 0.817 nan 8.230 nan 0.000 0.610 66 L N 2.117 123.259 121.223 -0.135 0.000 4.001 66 L HA -0.239 4.101 4.340 0.000 0.000 0.413 66 L C -0.082 176.654 176.870 -0.224 0.000 1.185 66 L CA 0.420 55.174 54.840 -0.144 0.000 0.963 66 L CB -1.634 40.433 42.059 0.013 0.000 1.976 66 L HN 0.830 nan 8.230 nan 0.000 0.939 67 Y N 0.189 120.209 120.300 -0.468 0.000 2.328 67 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 67 Y C -0.222 175.299 175.900 -0.632 0.000 1.008 67 Y CA -0.520 57.398 58.100 -0.303 0.000 1.129 67 Y CB 0.774 39.249 38.460 0.025 0.000 1.185 67 Y HN 0.014 nan 8.280 nan 0.000 0.476 68 Y N 3.445 123.414 120.300 -0.552 0.000 2.492 68 Y HA 0.300 4.850 4.550 0.000 0.000 0.346 68 Y C -0.330 175.248 175.900 -0.537 0.000 0.997 68 Y CA -1.452 56.435 58.100 -0.354 0.000 1.025 68 Y CB 1.334 39.691 38.460 -0.171 0.000 1.263 68 Y HN 0.545 nan 8.280 nan 0.000 0.454 69 D N 1.981 122.339 120.400 -0.070 0.000 2.344 69 D HA 0.090 4.730 4.640 0.000 0.000 0.244 69 D C -0.093 176.232 176.300 0.041 0.000 1.134 69 D CA 0.278 54.278 54.000 -0.001 0.000 0.930 69 D CB 0.642 41.510 40.800 0.114 0.000 1.175 69 D HN 0.691 nan 8.370 nan 0.000 0.437 70 N N 0.288 119.035 118.700 0.078 0.000 2.850 70 N HA -0.195 4.545 4.740 0.000 0.000 0.249 70 N C 0.891 176.486 175.510 0.143 0.000 1.060 70 N CA 0.606 53.740 53.050 0.140 0.000 0.825 70 N CB -0.889 37.674 38.487 0.127 0.000 1.132 70 N HN 0.480 nan 8.380 nan 0.000 0.564 71 R N -0.635 119.861 120.500 -0.007 0.000 2.062 71 R HA 0.021 4.361 4.340 0.000 0.000 0.229 71 R C 0.140 176.363 176.300 -0.129 0.000 1.128 71 R CA 0.875 56.884 56.100 -0.152 0.000 0.960 71 R CB -0.096 30.028 30.300 -0.294 0.000 0.855 71 R HN 0.188 nan 8.270 nan 0.000 0.432 72 Y N -0.092 120.238 120.300 0.050 0.000 2.526 72 Y HA -0.101 4.449 4.550 0.000 0.000 0.330 72 Y C 0.389 176.462 175.900 0.289 0.000 1.156 72 Y CA -0.184 57.970 58.100 0.090 0.000 1.419 72 Y CB 0.169 38.664 38.460 0.059 0.000 1.250 72 Y HN 0.016 nan 8.280 nan 0.000 0.540 73 W N 0.427 121.777 121.300 0.084 0.000 2.941 73 W HA 0.474 5.134 4.660 0.000 0.000 0.352 73 W C -0.384 176.042 176.519 -0.155 0.000 1.368 73 W CA -1.404 55.900 57.345 -0.068 0.000 1.232 73 W CB 0.374 29.783 29.460 -0.086 0.000 1.586 73 W HN 0.146 nan 8.180 nan 0.000 0.649 74 T N 2.436 116.872 114.554 -0.197 0.000 2.806 74 T HA 0.304 4.654 4.350 0.000 0.000 0.290 74 T C 0.070 174.578 174.700 -0.320 0.000 0.966 74 T CA -0.542 61.294 62.100 -0.440 0.000 1.060 74 T CB 0.510 68.817 68.868 -0.936 0.000 0.927 74 T HN 0.231 nan 8.240 nan 0.000 0.485 75 M N 4.424 123.992 119.600 -0.053 0.000 2.219 75 M HA 0.176 4.656 4.480 0.000 0.000 0.353 75 M C -0.389 176.104 176.300 0.321 0.000 1.304 75 M CA -0.475 54.909 55.300 0.140 0.000 1.115 75 M CB 0.485 33.150 32.600 0.109 0.000 1.664 75 M HN 0.719 nan 8.290 nan 0.000 0.459 76 W N 8.928 130.413 121.300 0.309 0.000 2.437 76 W HA 0.188 4.848 4.660 0.000 0.000 0.312 76 W C -0.166 176.467 176.519 0.189 0.000 1.242 76 W CA -0.146 57.406 57.345 0.345 0.000 1.340 76 W CB 0.389 30.019 29.460 0.283 0.000 1.327 76 W HN 0.916 nan 8.180 nan 0.000 0.476 77 K N 1.874 122.054 120.400 -0.366 0.000 1.751 77 K HA -0.302 4.018 4.320 0.000 0.000 0.134 77 K C -0.335 176.223 176.600 -0.070 0.000 1.167 77 K CA 1.393 57.490 56.287 -0.316 0.000 0.330 77 K CB -1.378 30.854 32.500 -0.447 0.000 0.663 77 K HN 0.527 nan 8.250 nan 0.000 0.817 78 L N 1.247 122.453 121.223 -0.029 0.000 2.333 78 L HA 0.487 4.827 4.340 0.000 0.000 0.263 78 L C -2.397 174.454 176.870 -0.033 0.000 1.014 78 L CA -2.326 52.527 54.840 0.022 0.000 0.820 78 L CB 1.835 43.941 42.059 0.078 0.000 1.352 78 L HN 0.335 nan 8.230 nan 0.000 0.421 79 P HA 0.080 nan 4.420 nan 0.000 0.267 79 P C -0.618 176.337 177.300 -0.576 0.000 1.200 79 P CA 0.237 63.116 63.100 -0.368 0.000 0.772 79 P CB 0.339 31.658 31.700 -0.636 0.000 0.855 80 M N 2.695 122.108 119.600 -0.312 0.000 3.422 80 M HA 0.201 4.681 4.480 0.000 0.000 0.248 80 M C -0.486 175.743 176.300 -0.119 0.000 1.433 80 M CA -0.177 55.037 55.300 -0.143 0.000 1.592 80 M CB -0.846 31.745 32.600 -0.014 0.000 1.078 80 M HN 0.179 nan 8.290 nan 0.000 0.578 81 F N 0.999 121.006 119.950 0.096 0.000 2.578 81 F HA 0.284 4.811 4.527 0.000 0.000 0.381 81 F C 1.587 177.426 175.800 0.065 0.000 1.069 81 F CA 0.899 58.948 58.000 0.081 0.000 1.231 81 F CB -0.004 39.033 39.000 0.060 0.000 1.086 81 F HN 0.783 nan 8.300 nan 0.000 0.564 82 G N 1.214 110.155 108.800 0.236 0.000 2.179 82 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 82 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 82 G C 0.243 175.202 174.900 0.098 0.000 0.977 82 G CA -0.212 44.974 45.100 0.144 0.000 0.641 82 G HN 0.935 nan 8.290 nan 0.000 0.533 83 C N 0.964 120.318 119.300 0.091 0.000 2.629 83 C HA 0.680 5.140 4.460 0.000 0.000 0.410 83 C C 1.674 176.694 174.990 0.051 0.000 1.339 83 C CA 0.213 59.270 59.018 0.064 0.000 1.810 83 C CB -0.243 27.531 27.740 0.057 0.000 2.549 83 C HN 0.512 nan 8.230 nan 0.000 0.589 84 R N 1.952 122.475 120.500 0.039 0.000 2.549 84 R HA 0.190 4.530 4.340 0.000 0.000 0.344 84 R C -0.756 175.558 176.300 0.022 0.000 0.979 84 R CA -0.163 55.951 56.100 0.024 0.000 1.140 84 R CB 0.243 30.554 30.300 0.018 0.000 1.377 84 R HN 0.707 nan 8.270 nan 0.000 0.541 85 D N 1.111 121.530 120.400 0.031 0.000 2.453 85 D HA 0.167 4.807 4.640 0.000 0.000 0.238 85 D C -1.649 174.673 176.300 0.037 0.000 1.088 85 D CA -2.486 51.532 54.000 0.031 0.000 0.854 85 D CB 1.833 42.652 40.800 0.032 0.000 1.076 85 D HN -0.152 nan 8.370 nan 0.000 0.533 86 P HA -0.148 nan 4.420 nan 0.000 0.218 86 P C 1.557 178.883 177.300 0.044 0.000 1.148 86 P CA 0.783 63.910 63.100 0.046 0.000 0.822 86 P CB 0.215 31.942 31.700 0.046 0.000 0.784 87 M N -0.459 119.163 119.600 0.037 0.000 2.229 87 M HA -0.112 4.368 4.480 0.000 0.000 0.264 87 M C 2.317 178.640 176.300 0.038 0.000 1.063 87 M CA 1.387 56.707 55.300 0.034 0.000 1.114 87 M CB -1.649 30.967 32.600 0.028 0.000 1.387 87 M HN 0.089 nan 8.290 nan 0.000 0.420 88 Q N 0.080 119.905 119.800 0.042 0.000 2.124 88 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 88 Q C 2.026 178.061 176.000 0.058 0.000 0.977 88 Q CA 1.357 57.191 55.803 0.051 0.000 0.850 88 Q CB 0.223 28.992 28.738 0.052 0.000 0.901 88 Q HN 0.346 nan 8.270 nan 0.000 0.429 89 V N 0.796 120.742 119.914 0.054 0.000 2.307 89 V HA -0.269 3.851 4.120 0.000 0.000 0.245 89 V C 2.250 178.368 176.094 0.041 0.000 1.045 89 V CA 1.450 63.783 62.300 0.054 0.000 1.024 89 V CB -0.532 31.324 31.823 0.055 0.000 0.651 89 V HN 0.380 nan 8.190 nan 0.000 0.449 90 L N -0.474 120.772 121.223 0.038 0.000 2.079 90 L HA -0.186 4.154 4.340 0.000 0.000 0.210 90 L C 2.774 179.651 176.870 0.012 0.000 1.081 90 L CA 1.640 56.495 54.840 0.025 0.000 0.752 90 L CB -0.628 41.449 42.059 0.029 0.000 0.896 90 L HN 0.241 nan 8.230 nan 0.000 0.433 91 R N -0.452 120.063 120.500 0.025 0.000 2.115 91 R HA -0.112 4.228 4.340 0.000 0.000 0.230 91 R C 2.194 178.514 176.300 0.034 0.000 1.111 91 R CA 0.786 56.902 56.100 0.027 0.000 0.976 91 R CB -0.116 30.209 30.300 0.042 0.000 0.870 91 R HN 0.315 nan 8.270 nan 0.000 0.445 92 E N 0.843 121.078 120.200 0.058 0.000 2.107 92 E HA -0.106 4.244 4.350 0.000 0.000 0.191 92 E C 2.037 178.574 176.600 -0.105 0.000 0.982 92 E CA 0.828 57.282 56.400 0.089 0.000 0.809 92 E CB -0.101 29.718 29.700 0.199 0.000 0.756 92 E HN 0.347 nan 8.360 nan 0.000 0.459 93 I N 0.524 121.037 120.570 -0.095 0.000 2.118 93 I HA -0.295 3.875 4.170 0.000 0.000 0.241 93 I C 2.426 178.427 176.117 -0.193 0.000 1.070 93 I CA 0.988 62.194 61.300 -0.156 0.000 1.327 93 I CB -0.599 37.352 38.000 -0.082 0.000 1.034 93 I HN -0.062 nan 8.210 nan 0.000 0.405 94 V N 1.228 121.071 119.914 -0.118 0.000 2.252 94 V HA -0.368 3.752 4.120 0.000 0.000 0.249 94 V C 2.750 178.749 176.094 -0.160 0.000 1.056 94 V CA 2.275 64.508 62.300 -0.112 0.000 1.022 94 V CB -1.177 30.612 31.823 -0.056 0.000 0.641 94 V HN 0.554 nan 8.190 nan 0.000 0.445 95 A N -1.267 121.469 122.820 -0.141 0.000 1.902 95 A HA -0.288 4.032 4.320 0.000 0.000 0.217 95 A C 2.421 179.717 177.584 -0.481 0.000 1.181 95 A CA 2.126 54.089 52.037 -0.123 0.000 0.623 95 A CB -1.149 17.933 19.000 0.136 0.000 0.818 95 A HN 0.636 nan 8.150 nan 0.000 0.443 96 C N -0.116 118.603 119.300 -0.968 0.000 2.462 96 C HA -0.099 4.361 4.460 0.000 0.000 0.278 96 C C 3.210 177.751 174.990 -0.749 0.000 1.253 96 C CA 2.277 60.313 59.018 -1.636 0.000 1.713 96 C CB -1.397 25.409 27.740 -1.556 0.000 2.049 96 C HN 0.741 nan 8.230 nan 0.000 0.477 97 T N -1.201 113.078 114.554 -0.459 0.000 2.915 97 T HA -0.189 4.161 4.350 0.000 0.000 0.269 97 T C 1.861 176.429 174.700 -0.220 0.000 1.071 97 T CA 1.783 63.722 62.100 -0.269 0.000 1.132 97 T CB -0.496 68.255 68.868 -0.195 0.000 0.878 97 T HN 0.740 nan 8.240 nan 0.000 0.479 98 K N 1.285 121.545 120.400 -0.234 0.000 2.062 98 K HA 0.195 4.515 4.320 0.000 0.000 0.205 98 K C 2.567 179.038 176.600 -0.216 0.000 1.051 98 K CA 0.927 57.106 56.287 -0.179 0.000 0.941 98 K CB -0.474 31.946 32.500 -0.133 0.000 0.719 98 K HN 0.384 nan 8.250 nan 0.000 0.440 99 A N 0.135 122.781 122.820 -0.290 0.000 1.968 99 A HA 0.028 4.348 4.320 0.000 0.000 0.217 99 A C 0.473 177.596 177.584 -0.769 0.000 1.169 99 A CA 0.731 52.512 52.037 -0.427 0.000 0.638 99 A CB -0.042 18.802 19.000 -0.259 0.000 0.812 99 A HN 0.283 nan 8.150 nan 0.000 0.446 100 F N -0.471 119.312 119.950 -0.278 0.000 2.531 100 F HA 0.308 4.835 4.527 0.000 0.000 0.333 100 F C -1.776 173.899 175.800 -0.207 0.000 1.292 100 F CA -1.721 56.129 58.000 -0.250 0.000 1.184 100 F CB 1.578 40.336 39.000 -0.404 0.000 1.426 100 F HN 0.069 nan 8.300 nan 0.000 0.559 101 P HA -0.086 nan 4.420 nan 0.000 0.226 101 P C 0.371 177.629 177.300 -0.071 0.000 1.153 101 P CA 1.275 64.326 63.100 -0.082 0.000 0.777 101 P CB 0.442 32.089 31.700 -0.087 0.000 0.794 102 D N -0.778 119.603 120.400 -0.032 0.000 2.363 102 D HA 0.221 4.861 4.640 0.000 0.000 0.214 102 D C 0.848 177.109 176.300 -0.064 0.000 1.093 102 D CA 0.006 53.977 54.000 -0.048 0.000 0.837 102 D CB 0.503 41.298 40.800 -0.009 0.000 0.948 102 D HN 0.116 nan 8.370 nan 0.000 0.507 103 A N 0.140 122.939 122.820 -0.035 0.000 2.279 103 A HA 0.471 4.791 4.320 0.000 0.000 0.303 103 A C -0.714 176.775 177.584 -0.157 0.000 1.108 103 A CA -0.447 51.569 52.037 -0.036 0.000 0.830 103 A CB 0.504 19.543 19.000 0.065 0.000 1.106 103 A HN -0.018 nan 8.150 nan 0.000 0.493 104 Y N 0.141 120.307 120.300 -0.222 0.000 2.359 104 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 104 Y C 0.246 176.070 175.900 -0.127 0.000 1.143 104 Y CA 0.410 58.355 58.100 -0.260 0.000 1.318 104 Y CB 1.143 39.352 38.460 -0.418 0.000 1.234 104 Y HN 0.308 nan 8.280 nan 0.000 0.522 105 V N 4.873 124.871 119.914 0.140 0.000 2.638 105 V HA 0.561 4.681 4.120 0.000 0.000 0.306 105 V C -0.616 175.584 176.094 0.177 0.000 1.052 105 V CA -1.176 61.242 62.300 0.197 0.000 0.885 105 V CB 1.825 33.659 31.823 0.018 0.000 0.999 105 V HN 0.778 nan 8.190 nan 0.000 0.424 106 R N 3.853 124.481 120.500 0.213 0.000 2.740 106 R HA 0.858 5.198 4.340 0.000 0.000 0.282 106 R C -1.532 174.673 176.300 -0.158 0.000 0.969 106 R CA -0.869 55.203 56.100 -0.046 0.000 0.918 106 R CB 2.261 32.469 30.300 -0.154 0.000 1.175 106 R HN 0.548 nan 8.270 nan 0.000 0.464 107 L N 3.480 124.467 121.223 -0.394 0.000 2.282 107 L HA 0.504 4.844 4.340 0.000 0.000 0.288 107 L C -0.615 175.999 176.870 -0.427 0.000 1.033 107 L CA -0.460 54.132 54.840 -0.413 0.000 0.807 107 L CB 1.709 43.437 42.059 -0.551 0.000 1.209 107 L HN 0.667 nan 8.230 nan 0.000 0.423 108 V N 2.362 122.084 119.914 -0.320 0.000 3.074 108 V HA 1.067 5.187 4.120 0.000 0.000 0.314 108 V C -0.529 175.317 176.094 -0.414 0.000 1.117 108 V CA -0.170 61.896 62.300 -0.390 0.000 1.014 108 V CB 1.454 32.986 31.823 -0.484 0.000 1.057 108 V HN 1.151 nan 8.190 nan 0.000 0.438 109 A N 1.611 124.143 122.820 -0.479 0.000 2.475 109 A HA 0.922 5.242 4.320 0.000 0.000 0.301 109 A C -1.450 175.789 177.584 -0.575 0.000 1.059 109 A CA -0.465 51.334 52.037 -0.397 0.000 0.710 109 A CB 1.476 20.452 19.000 -0.040 0.000 1.288 109 A HN 0.839 nan 8.150 nan 0.000 0.408 110 F N 0.985 120.902 119.950 -0.056 0.000 2.469 110 F HA 0.476 5.003 4.527 0.000 0.000 0.332 110 F C 0.176 175.937 175.800 -0.066 0.000 1.103 110 F CA -0.616 57.336 58.000 -0.081 0.000 0.979 110 F CB 1.868 40.866 39.000 -0.005 0.000 1.137 110 F HN 0.546 nan 8.300 nan 0.000 0.463 111 D N 2.121 122.543 120.400 0.037 0.000 2.280 111 D HA 0.091 4.731 4.640 0.000 0.000 0.236 111 D C 0.589 176.974 176.300 0.142 0.000 1.082 111 D CA -0.329 53.714 54.000 0.071 0.000 0.834 111 D CB 0.763 41.496 40.800 -0.111 0.000 1.100 111 D HN 0.584 nan 8.370 nan 0.000 0.486 112 N N 3.351 122.160 118.700 0.183 0.000 2.412 112 N HA -0.111 4.629 4.740 0.000 0.000 0.184 112 N C 0.677 176.242 175.510 0.092 0.000 1.101 112 N CA 0.449 53.578 53.050 0.130 0.000 0.881 112 N CB 0.271 38.845 38.487 0.145 0.000 0.969 112 N HN 0.388 nan 8.380 nan 0.000 0.459 113 Q N 1.112 120.974 119.800 0.104 0.000 2.089 113 Q HA 0.116 4.456 4.340 0.000 0.000 0.195 113 Q C 1.423 177.457 176.000 0.058 0.000 0.963 113 Q CA 0.927 56.776 55.803 0.078 0.000 0.834 113 Q CB -0.057 28.736 28.738 0.092 0.000 0.906 113 Q HN 0.461 nan 8.270 nan 0.000 0.452 114 K N 0.917 121.352 120.400 0.057 0.000 2.366 114 K HA -0.044 4.276 4.320 0.000 0.000 0.198 114 K C 0.268 176.883 176.600 0.025 0.000 1.044 114 K CA 0.002 56.309 56.287 0.032 0.000 0.973 114 K CB 0.117 32.627 32.500 0.016 0.000 0.767 114 K HN 0.183 nan 8.250 nan 0.000 0.475 115 Q N 0.906 120.728 119.800 0.037 0.000 2.447 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.348 115 Q C -1.613 174.405 176.000 0.030 0.000 1.421 115 Q CA 0.112 55.933 55.803 0.030 0.000 0.978 115 Q CB -0.929 27.817 28.738 0.012 0.000 1.191 115 Q HN 0.116 nan 8.270 nan 0.000 0.371 116 V N 1.189 121.134 119.914 0.053 0.000 3.120 116 V HA 0.320 4.440 4.120 0.000 0.000 0.303 116 V C -0.979 175.183 176.094 0.115 0.000 1.238 116 V CA -0.533 61.801 62.300 0.058 0.000 1.008 116 V CB 2.180 33.999 31.823 -0.006 0.000 1.064 116 V HN 0.510 nan 8.190 nan 0.000 0.434 117 Q N 2.412 122.300 119.800 0.147 0.000 2.311 117 Q HA 0.213 4.553 4.340 0.000 0.000 0.272 117 Q C 0.051 175.931 176.000 -0.201 0.000 1.012 117 Q CA 0.497 56.291 55.803 -0.016 0.000 0.891 117 Q CB 1.008 29.705 28.738 -0.068 0.000 1.201 117 Q HN 0.740 nan 8.270 nan 0.000 0.391 118 I N 4.020 124.366 120.570 -0.373 0.000 4.181 118 I HA 0.142 4.312 4.170 0.000 0.000 0.331 118 I C -0.631 175.218 176.117 -0.447 0.000 1.312 118 I CA 0.104 61.083 61.300 -0.534 0.000 1.146 118 I CB 0.682 38.038 38.000 -1.073 0.000 1.074 118 I HN 0.794 nan 8.210 nan 0.000 0.402 119 M N -1.414 117.991 119.600 -0.325 0.000 2.949 119 M HA 0.826 5.306 4.480 0.000 0.000 0.270 119 M C -0.680 175.528 176.300 -0.152 0.000 1.221 119 M CA -0.420 54.791 55.300 -0.148 0.000 0.818 119 M CB 1.375 34.004 32.600 0.050 0.000 1.635 119 M HN -0.200 nan 8.290 nan 0.000 0.492 120 G N 0.820 109.590 108.800 -0.050 0.000 2.443 120 G HA2 0.592 4.552 3.960 0.000 0.000 0.303 120 G HA3 0.592 4.552 3.960 0.000 0.000 0.303 120 G C -2.026 172.911 174.900 0.062 0.000 1.613 120 G CA -0.516 44.519 45.100 -0.108 0.000 0.879 120 G HN 1.840 nan 8.290 nan 0.000 0.632 121 F N -0.045 119.880 119.950 -0.042 0.000 2.703 121 F HA 0.769 5.296 4.527 0.000 0.000 0.308 121 F C -1.272 174.546 175.800 0.030 0.000 1.126 121 F CA -1.651 56.367 58.000 0.031 0.000 0.959 121 F CB 1.303 40.430 39.000 0.212 0.000 1.297 121 F HN 0.560 nan 8.300 nan 0.000 0.441 122 L N 2.878 124.210 121.223 0.181 0.000 2.410 122 L HA 0.460 4.800 4.340 0.000 0.000 0.273 122 L C 0.679 177.608 176.870 0.100 0.000 1.152 122 L CA 0.172 55.028 54.840 0.026 0.000 0.855 122 L CB 1.474 43.463 42.059 -0.117 0.000 1.129 122 L HN 0.806 nan 8.230 nan 0.000 0.463 123 V N 1.113 121.021 119.914 -0.009 0.000 3.635 123 V HA 0.333 4.453 4.120 0.000 0.000 0.266 123 V C 0.250 176.321 176.094 -0.037 0.000 1.316 123 V CA 0.113 62.425 62.300 0.020 0.000 1.060 123 V CB -0.312 31.488 31.823 -0.038 0.000 0.820 123 V HN 0.847 nan 8.190 nan 0.000 0.447 124 Q N 1.694 121.445 119.800 -0.082 0.000 2.284 124 Q HA 0.532 4.872 4.340 0.000 0.000 0.269 124 Q C -1.009 174.843 176.000 -0.247 0.000 1.026 124 Q CA -0.741 54.976 55.803 -0.144 0.000 0.831 124 Q CB 2.578 31.235 28.738 -0.136 0.000 1.322 124 Q HN 0.706 nan 8.270 nan 0.000 0.419 125 R N 2.886 123.171 120.500 -0.358 0.000 2.711 125 R HA 0.697 5.037 4.340 0.000 0.000 0.284 125 R C -2.594 173.389 176.300 -0.527 0.000 0.968 125 R CA -1.754 53.948 56.100 -0.662 0.000 0.924 125 R CB 1.452 31.365 30.300 -0.644 0.000 1.162 125 R HN 0.335 nan 8.270 nan 0.000 0.465 126 P HA 0.028 nan 4.420 nan 0.000 0.267 126 P C -0.573 176.616 177.300 -0.184 0.000 1.200 126 P CA -0.144 62.758 63.100 -0.329 0.000 0.772 126 P CB 0.807 32.325 31.700 -0.303 0.000 0.855 127 K N 0.564 120.905 120.400 -0.098 0.000 2.360 127 K HA -0.078 4.243 4.320 0.000 0.000 0.201 127 K C 1.690 178.300 176.600 0.017 0.000 1.046 127 K CA 1.719 57.990 56.287 -0.027 0.000 0.945 127 K CB -0.437 32.049 32.500 -0.024 0.000 0.750 127 K HN 0.628 nan 8.250 nan 0.000 0.464 128 T N -1.967 112.589 114.554 0.003 0.000 3.100 128 T HA 0.212 4.562 4.350 0.000 0.000 0.253 128 T C 0.735 175.485 174.700 0.083 0.000 1.118 128 T CA -0.180 61.942 62.100 0.036 0.000 1.058 128 T CB 0.060 68.943 68.868 0.025 0.000 0.953 128 T HN 0.062 nan 8.240 nan 0.000 0.515 129 A N 2.013 124.898 122.820 0.108 0.000 2.522 129 A HA 0.437 4.757 4.320 0.000 0.000 0.256 129 A C 1.136 178.902 177.584 0.303 0.000 1.086 129 A CA -0.557 51.619 52.037 0.232 0.000 0.763 129 A CB 0.147 19.285 19.000 0.230 0.000 1.024 129 A HN 0.343 nan 8.150 nan 0.000 0.502 130 R N 1.915 122.549 120.500 0.223 0.000 2.476 130 R HA 0.048 4.388 4.340 0.000 0.000 0.276 130 R C -0.394 175.962 176.300 0.093 0.000 0.941 130 R CA 0.509 56.673 56.100 0.106 0.000 1.088 130 R CB 0.287 30.615 30.300 0.046 0.000 1.216 130 R HN 0.869 nan 8.270 nan 0.000 0.533 131 D N 0.277 120.821 120.400 0.240 0.000 2.336 131 D HA -0.006 4.634 4.640 0.000 0.000 0.228 131 D C 0.365 176.816 176.300 0.252 0.000 1.120 131 D CA -0.349 53.767 54.000 0.192 0.000 0.839 131 D CB -0.463 40.455 40.800 0.196 0.000 0.932 131 D HN 0.182 nan 8.370 nan 0.000 0.509 132 F N -1.153 118.847 119.950 0.084 0.000 2.603 132 F HA 0.718 5.245 4.527 0.000 0.000 0.317 132 F C -0.840 174.962 175.800 0.004 0.000 1.066 132 F CA -1.203 56.838 58.000 0.068 0.000 0.941 132 F CB 1.436 40.524 39.000 0.146 0.000 1.291 132 F HN -0.366 nan 8.300 nan 0.000 0.472 133 Q N 2.861 122.570 119.800 -0.153 0.000 2.309 133 Q HA 0.474 4.814 4.340 0.000 0.000 0.264 133 Q C -2.596 173.322 176.000 -0.137 0.000 1.008 133 Q CA -2.206 53.431 55.803 -0.275 0.000 0.853 133 Q CB 1.955 30.556 28.738 -0.229 0.000 1.314 133 Q HN 0.488 nan 8.270 nan 0.000 0.448 134 P HA 0.048 nan 4.420 nan 0.000 0.270 134 P C 0.044 177.324 177.300 -0.034 0.000 1.223 134 P CA 0.093 63.175 63.100 -0.030 0.000 0.785 134 P CB 0.669 32.335 31.700 -0.056 0.000 0.923 135 A N 3.103 125.932 122.820 0.014 0.000 1.927 135 A HA -0.264 4.056 4.320 0.000 0.000 0.220 135 A C 1.795 179.369 177.584 -0.017 0.000 1.185 135 A CA 2.267 54.312 52.037 0.013 0.000 0.639 135 A CB -1.428 17.602 19.000 0.051 0.000 0.820 135 A HN 0.757 nan 8.150 nan 0.000 0.451 136 N N -0.876 117.810 118.700 -0.022 0.000 2.512 136 N HA -0.085 4.655 4.740 0.000 0.000 0.183 136 N C 0.723 176.193 175.510 -0.066 0.000 1.073 136 N CA 1.077 54.110 53.050 -0.029 0.000 0.911 136 N CB -0.133 38.343 38.487 -0.018 0.000 0.964 136 N HN 0.411 nan 8.380 nan 0.000 0.447 137 K N 0.187 120.522 120.400 -0.109 0.000 2.455 137 K HA 0.249 4.569 4.320 0.000 0.000 0.206 137 K C 1.046 177.499 176.600 -0.245 0.000 1.027 137 K CA -0.239 55.959 56.287 -0.149 0.000 1.113 137 K CB 0.755 33.170 32.500 -0.142 0.000 0.850 137 K HN 0.191 nan 8.250 nan 0.000 0.503 138 R N 1.018 121.328 120.500 -0.317 0.000 2.115 138 R HA -0.023 4.317 4.340 0.000 0.000 0.226 138 R C 0.864 176.696 176.300 -0.781 0.000 1.100 138 R CA 0.896 56.599 56.100 -0.661 0.000 0.980 138 R CB 0.178 30.001 30.300 -0.796 0.000 0.875 138 R HN 0.086 nan 8.270 nan 0.000 0.445 139 S N -0.603 114.883 115.700 -0.358 0.000 2.600 139 S HA 0.627 5.097 4.470 0.000 0.000 0.300 139 S C -0.191 174.361 174.600 -0.081 0.000 1.087 139 S CA -0.972 57.142 58.200 -0.144 0.000 0.965 139 S CB 2.226 65.484 63.200 0.097 0.000 1.089 139 S HN 0.011 nan 8.310 nan 0.000 0.496 140 V N 0.000 119.892 119.914 -0.037 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556