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 2y0s_1_T DATA FIRST_RESID 1 DATA SEQUENCE MYKLIKARSI VRIPPNEFGK PLNEIALNEL RQQYQEKILK DLGLVLAILN DATA SEQUENCE VKTSEEGMLV FGDGATYHEV EFDMITYVPV VQEVVEGEVL QVDNYGVFVN DATA SEQUENCE LGPMDGLVHI SQITDDTLKY DNVRGIIFGE KSKKVIQKGD KVRARVISVA DATA SEQUENCE SXXXXXXPRI ALTMRQPYLG 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 0.000 175.944 176.300 -0.593 0.000 1.140 1 M CA 0.000 55.068 55.300 -0.386 0.000 0.988 1 M CB 0.000 32.350 32.600 -0.416 0.000 1.302 2 Y N 0.453 120.701 120.300 -0.086 0.000 2.630 2 Y HA 0.708 5.258 4.550 -0.000 0.000 0.337 2 Y C -0.315 175.572 175.900 -0.022 0.000 1.051 2 Y CA -0.744 57.343 58.100 -0.022 0.000 1.121 2 Y CB 1.604 40.090 38.460 0.044 0.000 1.299 2 Y HN -0.188 nan 8.280 nan 0.000 0.498 3 K N 1.443 121.951 120.400 0.180 0.000 2.525 3 K HA 0.438 4.758 4.320 -0.000 0.000 0.254 3 K C -2.128 174.527 176.600 0.092 0.000 0.934 3 K CA -0.908 55.436 56.287 0.094 0.000 0.802 3 K CB 2.603 35.129 32.500 0.044 0.000 1.295 3 K HN 0.388 nan 8.250 nan 0.000 0.433 4 L N 5.106 126.368 121.223 0.064 0.000 2.277 4 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 4 L C -1.234 175.661 176.870 0.042 0.000 1.028 4 L CA -0.191 54.679 54.840 0.051 0.000 0.835 4 L CB 0.554 42.637 42.059 0.039 0.000 1.215 4 L HN 0.526 nan 8.230 nan 0.000 0.425 5 I N 5.139 125.735 120.570 0.043 0.000 2.362 5 I HA 0.337 4.506 4.170 -0.000 0.000 0.289 5 I C -0.198 175.945 176.117 0.043 0.000 0.994 5 I CA -0.656 60.667 61.300 0.037 0.000 1.158 5 I CB 1.204 39.224 38.000 0.034 0.000 1.315 5 I HN 0.469 nan 8.210 nan 0.000 0.451 6 K N 6.076 126.500 120.400 0.040 0.000 2.281 6 K HA 0.754 5.074 4.320 -0.000 0.000 0.272 6 K C -0.653 175.975 176.600 0.047 0.000 1.048 6 K CA -0.311 56.004 56.287 0.047 0.000 0.898 6 K CB 1.822 34.341 32.500 0.031 0.000 1.128 6 K HN 0.680 nan 8.250 nan 0.000 0.460 7 A N 3.422 126.284 122.820 0.071 0.000 2.469 7 A HA 0.644 4.964 4.320 -0.000 0.000 0.299 7 A C -0.996 176.642 177.584 0.089 0.000 1.098 7 A CA -0.889 51.186 52.037 0.064 0.000 0.737 7 A CB 1.307 20.335 19.000 0.046 0.000 1.312 7 A HN 0.700 nan 8.150 nan 0.000 0.414 8 R N 0.403 120.943 120.500 0.068 0.000 2.445 8 R HA 0.632 4.972 4.340 -0.000 0.000 0.308 8 R C -0.176 176.182 176.300 0.098 0.000 0.961 8 R CA 0.098 56.239 56.100 0.069 0.000 0.862 8 R CB 1.745 32.066 30.300 0.036 0.000 1.144 8 R HN 0.977 nan 8.270 nan 0.000 0.447 9 S N 2.345 118.131 115.700 0.144 0.000 2.811 9 S HA 0.671 5.141 4.470 -0.000 0.000 0.311 9 S C -0.520 174.179 174.600 0.166 0.000 1.152 9 S CA -0.796 57.498 58.200 0.157 0.000 0.864 9 S CB 1.110 64.405 63.200 0.157 0.000 1.226 9 S HN 0.278 nan 8.310 nan 0.000 0.541 10 I N 0.216 120.898 120.570 0.187 0.000 2.910 10 I HA 0.812 4.981 4.170 -0.000 0.000 0.310 10 I C -0.772 175.473 176.117 0.214 0.000 1.043 10 I CA -0.959 60.456 61.300 0.192 0.000 1.053 10 I CB 1.938 40.059 38.000 0.202 0.000 1.242 10 I HN 0.579 nan 8.210 nan 0.000 0.452 11 V N 3.634 123.661 119.914 0.189 0.000 2.851 11 V HA 0.526 4.645 4.120 -0.000 0.000 0.307 11 V C -0.929 175.180 176.094 0.024 0.000 1.129 11 V CA -0.643 61.738 62.300 0.135 0.000 0.932 11 V CB 2.027 33.941 31.823 0.152 0.000 1.024 11 V HN 0.774 nan 8.190 nan 0.000 0.426 12 R N 5.318 125.760 120.500 -0.097 0.000 2.404 12 R HA 0.682 5.022 4.340 -0.000 0.000 0.291 12 R C -1.215 174.975 176.300 -0.184 0.000 1.025 12 R CA -0.457 55.441 56.100 -0.336 0.000 0.991 12 R CB 1.065 31.113 30.300 -0.419 0.000 1.053 12 R HN 0.744 nan 8.270 nan 0.000 0.479 13 I N 6.973 127.430 120.570 -0.188 0.000 2.476 13 I HA 0.310 4.480 4.170 -0.000 0.000 0.281 13 I C -2.102 173.865 176.117 -0.250 0.000 1.040 13 I CA -2.405 58.807 61.300 -0.147 0.000 1.094 13 I CB 1.999 39.965 38.000 -0.058 0.000 1.219 13 I HN 0.495 nan 8.210 nan 0.000 0.450 14 P HA 0.192 nan 4.420 nan 0.000 0.272 14 P C -2.309 174.618 177.300 -0.622 0.000 1.230 14 P CA -1.421 61.483 63.100 -0.326 0.000 0.788 14 P CB 0.310 31.885 31.700 -0.208 0.000 0.949 15 P HA -0.157 nan 4.420 nan 0.000 0.221 15 P C 1.105 178.145 177.300 -0.434 0.000 1.145 15 P CA 1.415 64.080 63.100 -0.724 0.000 0.795 15 P CB -0.203 31.395 31.700 -0.171 0.000 0.775 16 N N -0.413 118.122 118.700 -0.275 0.000 2.289 16 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 16 N C 0.630 176.050 175.510 -0.151 0.000 1.016 16 N CA 1.013 53.972 53.050 -0.151 0.000 0.872 16 N CB -0.374 38.049 38.487 -0.107 0.000 0.973 16 N HN 0.315 nan 8.380 nan 0.000 0.433 17 E N -0.497 119.550 120.200 -0.254 0.000 3.105 17 E HA 0.140 4.490 4.350 -0.000 0.000 0.219 17 E C -0.869 175.657 176.600 -0.123 0.000 1.064 17 E CA -0.363 55.943 56.400 -0.157 0.000 1.342 17 E CB 0.116 29.737 29.700 -0.132 0.000 1.295 17 E HN 0.060 nan 8.360 nan 0.000 0.438 18 F N 0.484 120.429 119.950 -0.007 0.000 2.384 18 F HA 0.405 4.932 4.527 -0.000 0.000 0.338 18 F C 1.618 177.413 175.800 -0.008 0.000 1.103 18 F CA -0.196 57.801 58.000 -0.005 0.000 1.157 18 F CB 1.532 40.533 39.000 0.002 0.000 1.167 18 F HN 0.279 nan 8.300 nan 0.000 0.529 19 G N 1.973 110.899 108.800 0.209 0.000 2.175 19 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 19 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 19 G C 0.105 175.041 174.900 0.060 0.000 0.982 19 G CA -0.429 44.730 45.100 0.098 0.000 0.641 19 G HN 0.541 nan 8.290 nan 0.000 0.527 20 K N 1.447 121.882 120.400 0.059 0.000 2.138 20 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 20 K C -2.310 174.296 176.600 0.010 0.000 0.965 20 K CA -1.895 54.406 56.287 0.024 0.000 0.868 20 K CB 1.721 34.227 32.500 0.009 0.000 1.083 20 K HN 0.011 nan 8.250 nan 0.000 0.443 21 P HA -0.049 nan 4.420 nan 0.000 0.261 21 P C 0.182 177.464 177.300 -0.030 0.000 1.183 21 P CA 0.035 63.127 63.100 -0.014 0.000 0.761 21 P CB 0.531 32.224 31.700 -0.011 0.000 0.785 22 L N 2.939 124.128 121.223 -0.056 0.000 2.093 22 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 22 L C 2.211 179.038 176.870 -0.071 0.000 1.085 22 L CA 1.540 56.324 54.840 -0.094 0.000 0.755 22 L CB -0.911 41.038 42.059 -0.183 0.000 0.904 22 L HN 0.337 nan 8.230 nan 0.000 0.435 23 N N -0.223 118.444 118.700 -0.055 0.000 2.149 23 N HA -0.258 4.482 4.740 -0.000 0.000 0.188 23 N C 1.803 177.311 175.510 -0.004 0.000 1.019 23 N CA 1.434 54.461 53.050 -0.039 0.000 0.857 23 N CB -0.226 38.241 38.487 -0.034 0.000 0.997 23 N HN 0.530 nan 8.380 nan 0.000 0.426 24 E N 0.748 120.946 120.200 -0.004 0.000 2.077 24 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 24 E C 1.622 178.232 176.600 0.018 0.000 0.989 24 E CA 0.808 57.214 56.400 0.011 0.000 0.800 24 E CB 0.102 29.803 29.700 0.003 0.000 0.746 24 E HN 0.162 nan 8.360 nan 0.000 0.452 25 I N 1.276 121.846 120.570 0.001 0.000 2.353 25 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 25 I C 2.598 178.735 176.117 0.034 0.000 1.119 25 I CA 1.091 62.391 61.300 0.001 0.000 1.417 25 I CB -1.489 36.494 38.000 -0.030 0.000 1.078 25 I HN 0.127 nan 8.210 nan 0.000 0.421 26 A N 0.614 123.462 122.820 0.047 0.000 2.067 26 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 26 A C 2.420 180.163 177.584 0.264 0.000 1.158 26 A CA 0.986 53.103 52.037 0.133 0.000 0.661 26 A CB -0.545 18.492 19.000 0.062 0.000 0.801 26 A HN 0.387 nan 8.150 nan 0.000 0.452 27 L N -0.661 120.672 121.223 0.183 0.000 2.068 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 27 L C 2.120 179.043 176.870 0.088 0.000 1.076 27 L CA 1.175 56.122 54.840 0.178 0.000 0.753 27 L CB -0.351 41.784 42.059 0.126 0.000 0.910 27 L HN 0.327 nan 8.230 nan 0.000 0.439 28 N N 0.231 118.968 118.700 0.062 0.000 2.149 28 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 28 N C 1.442 176.976 175.510 0.039 0.000 1.019 28 N CA 1.225 54.297 53.050 0.036 0.000 0.857 28 N CB -0.185 38.314 38.487 0.020 0.000 0.997 28 N HN 0.351 nan 8.380 nan 0.000 0.426 29 E N -0.526 119.708 120.200 0.058 0.000 2.511 29 E HA 0.025 4.375 4.350 -0.000 0.000 0.196 29 E C 0.767 177.430 176.600 0.105 0.000 1.066 29 E CA 0.131 56.572 56.400 0.067 0.000 0.871 29 E CB 0.166 29.907 29.700 0.069 0.000 0.863 29 E HN 0.252 nan 8.360 nan 0.000 0.520 30 L N -0.696 120.569 121.223 0.070 0.000 2.672 30 L HA 0.121 4.461 4.340 -0.000 0.000 0.236 30 L C 1.997 178.886 176.870 0.032 0.000 1.092 30 L CA 0.288 55.145 54.840 0.029 0.000 0.887 30 L CB 0.326 42.124 42.059 -0.436 0.000 1.168 30 L HN -0.135 nan 8.230 nan 0.000 0.502 31 R N -0.853 119.657 120.500 0.017 0.000 2.127 31 R HA 0.004 4.344 4.340 -0.000 0.000 0.217 31 R C 1.597 177.909 176.300 0.019 0.000 1.074 31 R CA 0.836 56.945 56.100 0.015 0.000 0.991 31 R CB 0.063 30.370 30.300 0.012 0.000 0.895 31 R HN 0.392 nan 8.270 nan 0.000 0.450 32 Q N -0.436 119.375 119.800 0.019 0.000 2.403 32 Q HA 0.002 4.341 4.340 -0.000 0.000 0.203 32 Q C 0.953 176.938 176.000 -0.025 0.000 0.932 32 Q CA 0.580 56.383 55.803 -0.001 0.000 0.945 32 Q CB 0.777 29.514 28.738 -0.002 0.000 1.045 32 Q HN 0.343 nan 8.270 nan 0.000 0.511 33 Q N -2.071 117.722 119.800 -0.011 0.000 2.157 33 Q HA 0.117 4.457 4.340 -0.000 0.000 0.235 33 Q C 0.044 175.791 176.000 -0.421 0.000 0.803 33 Q CA 0.186 55.890 55.803 -0.165 0.000 0.967 33 Q CB 0.976 29.656 28.738 -0.097 0.000 1.150 33 Q HN 0.318 nan 8.270 nan 0.000 0.482 34 Y N -0.434 119.821 120.300 -0.075 0.000 2.713 34 Y HA 0.166 4.716 4.550 -0.000 0.000 0.265 34 Y C 0.392 176.255 175.900 -0.061 0.000 1.177 34 Y CA -0.447 57.606 58.100 -0.080 0.000 1.144 34 Y CB 0.708 39.086 38.460 -0.137 0.000 1.360 34 Y HN -0.112 nan 8.280 nan 0.000 0.491 35 Q N 2.387 122.239 119.800 0.087 0.000 2.283 35 Q HA -0.038 4.301 4.340 -0.000 0.000 0.301 35 Q C -0.455 175.561 176.000 0.027 0.000 1.063 35 Q CA 0.897 56.726 55.803 0.043 0.000 0.952 35 Q CB 0.057 28.808 28.738 0.021 0.000 1.166 35 Q HN 0.292 nan 8.270 nan 0.000 0.381 36 E N 1.751 121.969 120.200 0.030 0.000 2.252 36 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 36 E C -1.169 175.440 176.600 0.014 0.000 1.352 36 E CA 0.687 57.099 56.400 0.021 0.000 0.682 36 E CB -0.670 29.036 29.700 0.009 0.000 1.142 36 E HN 0.417 nan 8.360 nan 0.000 0.367 37 K N -0.097 120.318 120.400 0.025 0.000 2.578 37 K HA 0.590 4.910 4.320 -0.000 0.000 0.287 37 K C -0.776 175.840 176.600 0.027 0.000 1.010 37 K CA -0.978 55.316 56.287 0.011 0.000 0.889 37 K CB 1.478 33.967 32.500 -0.019 0.000 1.514 37 K HN 0.026 nan 8.250 nan 0.000 0.424 38 I N 2.157 122.737 120.570 0.015 0.000 2.354 38 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 38 I C -1.130 175.000 176.117 0.022 0.000 0.989 38 I CA -0.825 60.490 61.300 0.026 0.000 1.188 38 I CB 0.742 38.754 38.000 0.019 0.000 1.342 38 I HN 0.170 nan 8.210 nan 0.000 0.457 39 L N 6.154 127.402 121.223 0.041 0.000 2.404 39 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 39 L C -0.084 176.813 176.870 0.044 0.000 0.980 39 L CA -0.745 54.123 54.840 0.047 0.000 0.836 39 L CB 1.486 43.601 42.059 0.094 0.000 1.238 39 L HN 0.394 nan 8.230 nan 0.000 0.408 40 K N 3.001 123.420 120.400 0.032 0.000 2.378 40 K HA -0.211 4.109 4.320 -0.000 0.000 0.250 40 K C 0.557 177.173 176.600 0.027 0.000 1.125 40 K CA 1.473 57.776 56.287 0.026 0.000 1.192 40 K CB -0.207 32.308 32.500 0.024 0.000 0.751 40 K HN 0.988 nan 8.250 nan 0.000 0.502 41 D N 0.080 120.491 120.400 0.018 0.000 3.006 41 D HA -0.270 4.370 4.640 -0.000 0.000 0.208 41 D C 0.248 176.557 176.300 0.015 0.000 1.116 41 D CA 1.794 55.801 54.000 0.013 0.000 0.998 41 D CB -0.976 39.832 40.800 0.012 0.000 1.124 41 D HN 0.417 nan 8.370 nan 0.000 0.413 42 L N -0.579 120.660 121.223 0.027 0.000 2.185 42 L HA 0.601 4.941 4.340 -0.000 0.000 0.198 42 L C 2.105 178.992 176.870 0.028 0.000 1.079 42 L CA 1.790 56.649 54.840 0.032 0.000 0.780 42 L CB -0.642 41.447 42.059 0.051 0.000 0.955 42 L HN 0.717 nan 8.230 nan 0.000 0.462 43 G N -1.054 107.769 108.800 0.038 0.000 2.255 43 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 43 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 43 G C -1.605 173.337 174.900 0.070 0.000 1.307 43 G CA -0.828 44.299 45.100 0.046 0.000 1.162 43 G HN -0.065 nan 8.290 nan 0.000 0.494 44 L N 1.151 122.434 121.223 0.100 0.000 2.282 44 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 44 L C 0.958 177.888 176.870 0.100 0.000 1.075 44 L CA -0.228 54.670 54.840 0.096 0.000 0.839 44 L CB 1.068 43.189 42.059 0.104 0.000 1.219 44 L HN 0.781 nan 8.230 nan 0.000 0.434 45 V N 6.049 126.013 119.914 0.084 0.000 2.397 45 V HA 0.027 4.147 4.120 -0.000 0.000 0.262 45 V C 1.104 177.237 176.094 0.066 0.000 1.047 45 V CA 0.103 62.449 62.300 0.077 0.000 1.003 45 V CB 0.549 32.416 31.823 0.074 0.000 1.037 45 V HN 0.748 nan 8.190 nan 0.000 0.480 46 L N 6.699 127.966 121.223 0.073 0.000 2.044 46 L HA 0.377 4.717 4.340 -0.000 0.000 0.205 46 L C 1.124 178.017 176.870 0.039 0.000 1.075 46 L CA 2.052 56.928 54.840 0.060 0.000 0.747 46 L CB -0.499 41.608 42.059 0.081 0.000 0.903 46 L HN 0.828 nan 8.230 nan 0.000 0.435 47 A N -1.016 121.825 122.820 0.034 0.000 2.572 47 A HA 0.687 5.007 4.320 -0.000 0.000 0.295 47 A C -1.310 176.274 177.584 0.002 0.000 1.072 47 A CA -0.511 51.537 52.037 0.018 0.000 0.691 47 A CB 1.361 20.375 19.000 0.024 0.000 1.291 47 A HN -0.047 nan 8.150 nan 0.000 0.404 48 I N 2.063 122.627 120.570 -0.011 0.000 2.389 48 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 48 I C -0.327 175.820 176.117 0.050 0.000 0.999 48 I CA -0.071 61.220 61.300 -0.015 0.000 1.129 48 I CB 0.992 38.918 38.000 -0.124 0.000 1.288 48 I HN 0.609 nan 8.210 nan 0.000 0.444 49 L N 4.323 125.595 121.223 0.082 0.000 2.663 49 L HA 0.265 4.605 4.340 -0.000 0.000 0.218 49 L C 0.398 177.319 176.870 0.086 0.000 1.043 49 L CA 0.651 55.534 54.840 0.071 0.000 0.876 49 L CB 0.028 42.115 42.059 0.046 0.000 1.263 49 L HN 0.487 nan 8.230 nan 0.000 0.486 50 N N 0.390 119.153 118.700 0.105 0.000 2.462 50 N HA 0.315 5.055 4.740 -0.000 0.000 0.242 50 N C -0.929 174.620 175.510 0.064 0.000 1.010 50 N CA 0.069 53.158 53.050 0.066 0.000 0.939 50 N CB 1.829 40.337 38.487 0.036 0.000 1.127 50 N HN -0.180 nan 8.380 nan 0.000 0.509 51 V N 3.007 122.927 119.914 0.011 0.000 2.384 51 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 51 V C -0.836 175.147 176.094 -0.185 0.000 1.020 51 V CA -0.528 61.700 62.300 -0.121 0.000 0.850 51 V CB 0.594 32.449 31.823 0.053 0.000 0.987 51 V HN 0.451 nan 8.190 nan 0.000 0.436 52 K N 4.888 125.098 120.400 -0.316 0.000 2.656 52 K HA 0.393 4.713 4.320 -0.000 0.000 0.241 52 K C -0.871 175.596 176.600 -0.222 0.000 0.967 52 K CA -0.432 55.731 56.287 -0.207 0.000 0.946 52 K CB 1.801 34.208 32.500 -0.154 0.000 1.164 52 K HN 0.702 nan 8.250 nan 0.000 0.459 53 T N 1.374 115.829 114.554 -0.164 0.000 2.738 53 T HA 0.084 4.434 4.350 -0.000 0.000 0.298 53 T C 0.496 175.161 174.700 -0.058 0.000 0.962 53 T CA -0.651 61.373 62.100 -0.127 0.000 0.972 53 T CB 0.725 69.506 68.868 -0.146 0.000 0.928 53 T HN 0.572 nan 8.240 nan 0.000 0.474 54 S N 2.754 118.458 115.700 0.006 0.000 2.715 54 S HA -0.093 4.377 4.470 -0.000 0.000 0.318 54 S C 1.038 175.726 174.600 0.146 0.000 1.242 54 S CA -0.246 57.998 58.200 0.073 0.000 1.044 54 S CB 0.430 63.693 63.200 0.106 0.000 0.760 54 S HN 0.764 nan 8.310 nan 0.000 0.501 55 E N 1.637 121.896 120.200 0.099 0.000 2.274 55 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 55 E C 0.334 177.081 176.600 0.244 0.000 0.996 55 E CA 0.793 57.252 56.400 0.099 0.000 0.840 55 E CB 0.152 29.878 29.700 0.044 0.000 0.772 55 E HN 0.753 nan 8.360 nan 0.000 0.491 56 E N 0.106 120.439 120.200 0.221 0.000 2.171 56 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 56 E C -0.536 175.995 176.600 -0.114 0.000 0.916 56 E CA -0.507 55.960 56.400 0.111 0.000 0.774 56 E CB 1.960 31.679 29.700 0.033 0.000 1.128 56 E HN 0.060 nan 8.360 nan 0.000 0.403 57 G N 2.371 110.829 108.800 -0.570 0.000 2.482 57 G HA2 0.480 4.440 3.960 -0.000 0.000 0.317 57 G HA3 0.480 4.440 3.960 -0.000 0.000 0.317 57 G C -0.357 174.358 174.900 -0.309 0.000 1.241 57 G CA -0.776 43.798 45.100 -0.876 0.000 0.967 57 G HN 0.356 nan 8.290 nan 0.000 0.482 58 M N 1.013 120.524 119.600 -0.147 0.000 2.238 58 M HA 0.245 4.724 4.480 -0.000 0.000 0.347 58 M C -0.306 176.009 176.300 0.024 0.000 1.173 58 M CA 0.181 55.457 55.300 -0.040 0.000 1.147 58 M CB 1.187 33.782 32.600 -0.007 0.000 1.547 58 M HN 0.194 nan 8.290 nan 0.000 0.455 59 L N 3.900 125.123 121.223 0.000 0.000 2.294 59 L HA 0.510 4.850 4.340 -0.000 0.000 0.283 59 L C -0.569 176.285 176.870 -0.027 0.000 1.015 59 L CA -0.605 54.252 54.840 0.028 0.000 0.831 59 L CB 1.466 43.520 42.059 -0.008 0.000 1.217 59 L HN 0.522 nan 8.230 nan 0.000 0.420 60 V N 4.023 123.939 119.914 0.003 0.000 3.336 60 V HA 0.283 4.403 4.120 -0.000 0.000 0.314 60 V C 0.662 176.748 176.094 -0.013 0.000 1.088 60 V CA 0.100 62.381 62.300 -0.032 0.000 1.033 60 V CB 1.885 33.639 31.823 -0.116 0.000 1.181 60 V HN 0.690 nan 8.190 nan 0.000 0.449 61 F N 1.562 121.506 119.950 -0.010 0.000 2.053 61 F HA 0.120 4.647 4.527 -0.000 0.000 0.292 61 F C 2.328 178.143 175.800 0.026 0.000 1.125 61 F CA 2.289 60.294 58.000 0.009 0.000 1.193 61 F CB -0.935 38.063 39.000 -0.003 0.000 0.996 61 F HN 0.659 nan 8.300 nan 0.000 0.470 62 G N -1.639 107.297 108.800 0.227 0.000 2.475 62 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 62 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 62 G C -0.251 174.730 174.900 0.135 0.000 1.125 62 G CA 1.231 46.422 45.100 0.151 0.000 0.755 62 G HN 0.323 nan 8.290 nan 0.000 0.565 63 D N -2.301 118.190 120.400 0.153 0.000 2.863 63 D HA 0.482 5.122 4.640 -0.000 0.000 0.245 63 D C 1.161 177.565 176.300 0.172 0.000 1.211 63 D CA -0.103 53.998 54.000 0.168 0.000 0.888 63 D CB 1.274 42.220 40.800 0.243 0.000 1.483 63 D HN -0.080 nan 8.370 nan 0.000 0.533 64 G N 2.083 110.960 108.800 0.129 0.000 2.598 64 G HA2 0.226 4.186 3.960 -0.000 0.000 0.215 64 G HA3 0.226 4.186 3.960 -0.000 0.000 0.215 64 G C 0.745 175.750 174.900 0.175 0.000 1.131 64 G CA 0.491 45.674 45.100 0.137 0.000 0.785 64 G HN 0.663 nan 8.290 nan 0.000 0.539 65 A N 0.796 123.684 122.820 0.113 0.000 2.445 65 A HA 0.512 4.831 4.320 -0.000 0.000 0.242 65 A C 0.958 178.588 177.584 0.077 0.000 1.075 65 A CA 0.420 52.468 52.037 0.018 0.000 0.777 65 A CB 0.022 18.939 19.000 -0.138 0.000 1.013 65 A HN 0.499 nan 8.150 nan 0.000 0.493 66 T N -0.609 114.001 114.554 0.094 0.000 2.889 66 T HA 0.496 4.846 4.350 -0.000 0.000 0.291 66 T C -0.746 173.955 174.700 0.000 0.000 0.995 66 T CA 0.029 62.211 62.100 0.136 0.000 1.092 66 T CB 0.355 69.392 68.868 0.283 0.000 0.954 66 T HN 0.356 nan 8.240 nan 0.000 0.506 67 Y N 2.089 122.390 120.300 0.002 0.000 2.854 67 Y HA 0.293 4.843 4.550 -0.000 0.000 0.330 67 Y C 1.013 176.897 175.900 -0.025 0.000 1.037 67 Y CA -0.888 57.234 58.100 0.036 0.000 1.263 67 Y CB 0.178 38.652 38.460 0.024 0.000 1.120 67 Y HN 0.689 nan 8.280 nan 0.000 0.532 68 H N 1.213 120.348 119.070 0.108 0.000 2.511 68 H HA 0.153 4.709 4.556 -0.000 0.000 0.346 68 H C -0.140 175.230 175.328 0.069 0.000 1.128 68 H CA -0.460 55.633 56.048 0.074 0.000 1.342 68 H CB 1.436 31.219 29.762 0.035 0.000 1.470 68 H HN 0.573 nan 8.280 nan 0.000 0.546 69 E N 1.043 121.334 120.200 0.152 0.000 2.392 69 E HA 0.287 4.637 4.350 -0.000 0.000 0.259 69 E C -1.082 175.546 176.600 0.047 0.000 1.108 69 E CA -0.371 56.083 56.400 0.090 0.000 0.916 69 E CB 1.124 30.855 29.700 0.051 0.000 0.989 69 E HN 0.174 nan 8.360 nan 0.000 0.432 70 V N 2.595 122.501 119.914 -0.013 0.000 2.891 70 V HA 0.241 4.361 4.120 -0.000 0.000 0.304 70 V C -1.621 174.303 176.094 -0.283 0.000 1.171 70 V CA -0.528 61.661 62.300 -0.185 0.000 0.943 70 V CB 2.185 33.880 31.823 -0.214 0.000 1.037 70 V HN 0.732 nan 8.190 nan 0.000 0.427 71 E N 4.462 124.408 120.200 -0.424 0.000 2.191 71 E HA 0.644 4.994 4.350 -0.000 0.000 0.274 71 E C -1.765 174.502 176.600 -0.556 0.000 0.948 71 E CA -0.342 55.861 56.400 -0.328 0.000 0.802 71 E CB 2.290 31.887 29.700 -0.172 0.000 1.137 71 E HN 0.486 nan 8.360 nan 0.000 0.397 72 F N 0.674 120.598 119.950 -0.043 0.000 2.613 72 F HA 0.337 4.864 4.527 -0.000 0.000 0.314 72 F C -0.643 175.133 175.800 -0.040 0.000 1.075 72 F CA -0.930 57.037 58.000 -0.054 0.000 0.945 72 F CB 2.029 40.969 39.000 -0.100 0.000 1.310 72 F HN 0.260 nan 8.300 nan 0.000 0.467 73 D N 2.083 122.612 120.400 0.216 0.000 2.502 73 D HA 0.611 5.251 4.640 -0.000 0.000 0.249 73 D C -0.738 175.614 176.300 0.087 0.000 1.092 73 D CA -0.103 53.964 54.000 0.111 0.000 0.839 73 D CB 1.671 42.515 40.800 0.073 0.000 1.264 73 D HN 0.281 nan 8.370 nan 0.000 0.511 74 M N 1.715 121.347 119.600 0.054 0.000 2.602 74 M HA 0.547 5.027 4.480 -0.000 0.000 0.312 74 M C -0.765 175.564 176.300 0.047 0.000 1.181 74 M CA -0.817 54.501 55.300 0.030 0.000 0.910 74 M CB 2.376 34.977 32.600 0.001 0.000 1.723 74 M HN 0.147 nan 8.290 nan 0.000 0.459 75 I N 1.709 122.312 120.570 0.055 0.000 2.355 75 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 75 I C -0.703 175.487 176.117 0.122 0.000 0.999 75 I CA -0.377 60.975 61.300 0.087 0.000 1.163 75 I CB 1.599 39.645 38.000 0.076 0.000 1.316 75 I HN 0.600 nan 8.210 nan 0.000 0.454 76 T N 4.061 118.707 114.554 0.153 0.000 2.893 76 T HA 0.349 4.699 4.350 -0.000 0.000 0.291 76 T C -1.167 173.658 174.700 0.209 0.000 1.028 76 T CA -0.630 61.563 62.100 0.156 0.000 0.995 76 T CB 1.866 70.790 68.868 0.092 0.000 1.051 76 T HN 0.321 nan 8.240 nan 0.000 0.470 77 Y N 2.274 122.590 120.300 0.027 0.000 2.369 77 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 77 Y C -0.505 175.330 175.900 -0.108 0.000 0.961 77 Y CA -0.899 57.138 58.100 -0.105 0.000 1.186 77 Y CB 0.778 39.166 38.460 -0.120 0.000 1.139 77 Y HN 0.493 nan 8.280 nan 0.000 0.494 78 V N 9.849 129.411 119.914 -0.587 0.000 2.383 78 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 78 V C -2.218 173.481 176.094 -0.657 0.000 1.036 78 V CA -2.320 59.713 62.300 -0.444 0.000 0.889 78 V CB 1.444 33.115 31.823 -0.254 0.000 0.985 78 V HN 0.767 nan 8.190 nan 0.000 0.459 79 P HA 0.179 nan 4.420 nan 0.000 0.211 79 P C -0.163 177.047 177.300 -0.150 0.000 1.833 79 P CA -0.061 62.891 63.100 -0.247 0.000 0.938 79 P CB 0.615 32.287 31.700 -0.046 0.000 1.808 80 V N 1.229 121.040 119.914 -0.171 0.000 2.811 80 V HA 0.063 4.183 4.120 -0.000 0.000 0.302 80 V C 0.659 176.708 176.094 -0.076 0.000 1.063 80 V CA -0.401 61.837 62.300 -0.103 0.000 1.088 80 V CB 1.692 33.457 31.823 -0.096 0.000 0.982 80 V HN 0.046 nan 8.190 nan 0.000 0.485 81 V N 7.391 127.276 119.914 -0.049 0.000 2.655 81 V HA 0.202 4.322 4.120 -0.000 0.000 0.300 81 V C 0.383 176.459 176.094 -0.029 0.000 1.044 81 V CA 0.172 62.452 62.300 -0.034 0.000 1.095 81 V CB 0.443 32.252 31.823 -0.024 0.000 0.952 81 V HN 1.143 nan 8.190 nan 0.000 0.485 82 Q N 3.937 123.725 119.800 -0.021 0.000 2.402 82 Q HA -0.164 4.176 4.340 -0.000 0.000 0.332 82 Q C -0.327 175.664 176.000 -0.015 0.000 1.302 82 Q CA 1.183 56.979 55.803 -0.012 0.000 0.931 82 Q CB -0.544 28.190 28.738 -0.006 0.000 1.031 82 Q HN 0.911 nan 8.270 nan 0.000 0.302 83 E N -0.238 119.953 120.200 -0.014 0.000 2.442 83 E HA 0.742 5.092 4.350 -0.000 0.000 0.261 83 E C -1.321 175.282 176.600 0.004 0.000 0.935 83 E CA -0.959 55.433 56.400 -0.014 0.000 0.856 83 E CB 2.110 31.787 29.700 -0.039 0.000 1.571 83 E HN 0.144 nan 8.360 nan 0.000 0.431 84 V N 1.365 121.286 119.914 0.010 0.000 2.540 84 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 84 V C -1.280 174.837 176.094 0.038 0.000 1.035 84 V CA -0.453 61.863 62.300 0.026 0.000 0.873 84 V CB 1.587 33.427 31.823 0.028 0.000 0.992 84 V HN 0.363 nan 8.190 nan 0.000 0.428 85 V N 6.079 126.020 119.914 0.046 0.000 2.962 85 V HA 0.743 4.863 4.120 -0.000 0.000 0.313 85 V C -0.892 175.240 176.094 0.063 0.000 1.099 85 V CA -0.264 62.074 62.300 0.063 0.000 0.971 85 V CB 2.405 34.267 31.823 0.066 0.000 1.028 85 V HN 1.014 nan 8.190 nan 0.000 0.430 86 E N 3.471 123.717 120.200 0.076 0.000 2.246 86 E HA 0.715 5.065 4.350 -0.000 0.000 0.266 86 E C -0.491 176.151 176.600 0.070 0.000 0.880 86 E CA -0.471 55.969 56.400 0.065 0.000 0.762 86 E CB 2.070 31.806 29.700 0.060 0.000 1.180 86 E HN 1.152 nan 8.360 nan 0.000 0.416 87 G N 2.304 111.139 108.800 0.059 0.000 2.442 87 G HA2 0.190 4.150 3.960 -0.000 0.000 0.296 87 G HA3 0.190 4.150 3.960 -0.000 0.000 0.296 87 G C -1.336 173.595 174.900 0.051 0.000 1.564 87 G CA -0.782 44.352 45.100 0.056 0.000 0.828 87 G HN 0.343 nan 8.290 nan 0.000 0.571 88 E N -0.242 119.987 120.200 0.048 0.000 2.231 88 E HA 0.441 4.791 4.350 -0.000 0.000 0.277 88 E C -0.097 176.536 176.600 0.056 0.000 0.999 88 E CA -0.809 55.621 56.400 0.049 0.000 0.827 88 E CB 3.024 32.751 29.700 0.044 0.000 1.101 88 E HN 0.414 nan 8.360 nan 0.000 0.393 89 V N 4.048 124.002 119.914 0.066 0.000 2.637 89 V HA -0.044 4.076 4.120 -0.000 0.000 0.296 89 V C 0.610 176.749 176.094 0.075 0.000 1.046 89 V CA 0.304 62.653 62.300 0.083 0.000 1.066 89 V CB 0.628 32.512 31.823 0.101 0.000 0.968 89 V HN 0.656 nan 8.190 nan 0.000 0.483 90 L N 4.914 126.181 121.223 0.073 0.000 2.130 90 L HA 0.276 4.616 4.340 -0.000 0.000 0.200 90 L C 1.137 178.036 176.870 0.048 0.000 1.075 90 L CA 1.371 56.242 54.840 0.051 0.000 0.768 90 L CB -0.268 41.812 42.059 0.034 0.000 0.933 90 L HN 0.732 nan 8.230 nan 0.000 0.451 91 Q N -0.892 118.940 119.800 0.054 0.000 2.285 91 Q HA 0.417 4.757 4.340 -0.000 0.000 0.269 91 Q C -1.475 174.576 176.000 0.085 0.000 1.030 91 Q CA -0.380 55.440 55.803 0.029 0.000 0.788 91 Q CB 3.247 31.959 28.738 -0.043 0.000 1.266 91 Q HN -0.076 nan 8.270 nan 0.000 0.438 92 V N 2.895 122.866 119.914 0.095 0.000 2.439 92 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 92 V C -1.017 175.153 176.094 0.126 0.000 1.039 92 V CA 0.131 62.529 62.300 0.162 0.000 0.913 92 V CB 1.406 33.313 31.823 0.142 0.000 0.983 92 V HN 0.741 nan 8.190 nan 0.000 0.460 93 D N 3.917 124.465 120.400 0.246 0.000 2.506 93 D HA 0.424 5.064 4.640 -0.000 0.000 0.254 93 D C 0.523 176.932 176.300 0.181 0.000 1.089 93 D CA -0.540 53.573 54.000 0.188 0.000 1.050 93 D CB 0.750 41.693 40.800 0.239 0.000 1.221 93 D HN 0.497 nan 8.370 nan 0.000 0.589 94 N N -0.788 117.976 118.700 0.107 0.000 2.457 94 N HA -0.048 4.692 4.740 -0.000 0.000 0.180 94 N C 0.904 176.376 175.510 -0.063 0.000 1.050 94 N CA 0.550 53.594 53.050 -0.011 0.000 0.906 94 N CB -0.084 38.337 38.487 -0.111 0.000 0.968 94 N HN 0.376 nan 8.380 nan 0.000 0.445 95 Y N -0.378 119.980 120.300 0.096 0.000 2.373 95 Y HA 0.142 4.692 4.550 -0.000 0.000 0.293 95 Y C 1.906 177.721 175.900 -0.142 0.000 1.129 95 Y CA 0.887 59.008 58.100 0.035 0.000 1.226 95 Y CB 0.103 38.706 38.460 0.238 0.000 1.000 95 Y HN 0.093 nan 8.280 nan 0.000 0.549 96 G N -1.094 107.792 108.800 0.143 0.000 2.451 96 G HA2 0.108 4.068 3.960 -0.000 0.000 0.083 96 G HA3 0.108 4.068 3.960 -0.000 0.000 0.083 96 G C -1.599 173.364 174.900 0.105 0.000 1.107 96 G CA -0.410 44.702 45.100 0.019 0.000 1.117 96 G HN -0.180 nan 8.290 nan 0.000 0.454 97 V N 0.905 120.814 119.914 -0.009 0.000 2.555 97 V HA 0.723 4.843 4.120 -0.000 0.000 0.302 97 V C -1.226 174.815 176.094 -0.089 0.000 1.038 97 V CA -0.427 61.905 62.300 0.053 0.000 0.887 97 V CB 1.550 33.393 31.823 0.033 0.000 0.991 97 V HN 0.493 nan 8.190 nan 0.000 0.434 98 F N 3.584 123.555 119.950 0.035 0.000 2.359 98 F HA 0.529 5.056 4.527 -0.000 0.000 0.369 98 F C -0.020 175.793 175.800 0.022 0.000 1.084 98 F CA -0.506 57.509 58.000 0.025 0.000 1.096 98 F CB 1.779 40.789 39.000 0.016 0.000 1.335 98 F HN 0.281 nan 8.300 nan 0.000 0.457 99 V N 4.375 124.350 119.914 0.102 0.000 2.435 99 V HA 0.458 4.577 4.120 -0.000 0.000 0.290 99 V C -0.370 175.764 176.094 0.066 0.000 1.030 99 V CA -0.654 61.694 62.300 0.079 0.000 0.881 99 V CB 1.355 33.207 31.823 0.049 0.000 0.983 99 V HN 0.629 nan 8.190 nan 0.000 0.445 100 N N 4.902 123.637 118.700 0.059 0.000 2.475 100 N HA 0.269 5.009 4.740 -0.000 0.000 0.267 100 N C 0.263 175.789 175.510 0.027 0.000 1.169 100 N CA -0.224 52.846 53.050 0.033 0.000 0.947 100 N CB 1.183 39.686 38.487 0.026 0.000 1.061 100 N HN 0.592 nan 8.380 nan 0.000 0.466 101 L N 1.487 122.710 121.223 0.000 0.000 2.592 101 L HA 0.387 4.727 4.340 -0.000 0.000 0.227 101 L C 1.581 178.440 176.870 -0.018 0.000 1.127 101 L CA 0.179 55.035 54.840 0.027 0.000 0.884 101 L CB -0.611 41.496 42.059 0.081 0.000 1.065 101 L HN 0.850 nan 8.230 nan 0.000 0.457 102 G N -0.402 108.360 108.800 -0.064 0.000 1.672 102 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.110 102 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.110 102 G C -1.645 173.181 174.900 -0.123 0.000 1.946 102 G CA 0.163 45.229 45.100 -0.057 0.000 1.302 102 G HN 0.054 nan 8.290 nan 0.000 0.416 103 P HA 0.347 nan 4.420 nan 0.000 0.245 103 P C 0.732 177.913 177.300 -0.199 0.000 1.203 103 P CA 0.684 63.661 63.100 -0.205 0.000 0.792 103 P CB 0.310 31.871 31.700 -0.231 0.000 0.997 104 M N -0.524 118.918 119.600 -0.263 0.000 2.796 104 M HA 0.348 4.828 4.480 -0.000 0.000 0.303 104 M C -0.785 175.481 176.300 -0.056 0.000 1.240 104 M CA -0.805 54.406 55.300 -0.148 0.000 0.831 104 M CB 1.707 34.211 32.600 -0.161 0.000 1.750 104 M HN -0.317 nan 8.290 nan 0.000 0.484 105 D N 0.570 120.973 120.400 0.005 0.000 2.185 105 D HA 0.513 5.153 4.640 -0.000 0.000 0.247 105 D C -0.357 175.978 176.300 0.059 0.000 1.027 105 D CA -0.151 53.889 54.000 0.067 0.000 0.861 105 D CB 1.773 42.651 40.800 0.130 0.000 1.202 105 D HN 0.736 nan 8.370 nan 0.000 0.453 106 G N 0.156 108.987 108.800 0.051 0.000 2.389 106 G HA2 0.508 4.468 3.960 -0.000 0.000 0.317 106 G HA3 0.508 4.468 3.960 -0.000 0.000 0.317 106 G C -0.434 174.342 174.900 -0.207 0.000 1.137 106 G CA -0.427 44.653 45.100 -0.034 0.000 0.870 106 G HN 0.293 nan 8.290 nan 0.000 0.496 107 L N 2.188 123.241 121.223 -0.283 0.000 2.861 107 L HA 0.219 4.559 4.340 -0.000 0.000 0.290 107 L C 0.290 176.953 176.870 -0.344 0.000 1.346 107 L CA -0.297 54.214 54.840 -0.549 0.000 0.779 107 L CB 1.319 43.192 42.059 -0.311 0.000 1.143 107 L HN 0.398 nan 8.230 nan 0.000 0.548 108 V N 0.771 120.517 119.914 -0.280 0.000 2.470 108 V HA 0.175 4.295 4.120 -0.000 0.000 0.276 108 V C 0.522 176.574 176.094 -0.071 0.000 1.040 108 V CA -0.081 62.148 62.300 -0.117 0.000 1.008 108 V CB 0.506 32.287 31.823 -0.071 0.000 0.990 108 V HN 0.497 nan 8.190 nan 0.000 0.477 109 H N 5.781 124.808 119.070 -0.072 0.000 2.660 109 H HA 0.158 4.714 4.556 -0.000 0.000 0.374 109 H C 0.984 176.317 175.328 0.009 0.000 1.291 109 H CA -0.175 55.868 56.048 -0.008 0.000 1.437 109 H CB 1.351 31.123 29.762 0.017 0.000 1.509 109 H HN 0.623 nan 8.280 nan 0.000 0.614 110 I N 1.522 121.845 120.570 -0.412 0.000 2.142 110 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 110 I C 2.626 178.742 176.117 -0.002 0.000 1.078 110 I CA 1.676 62.867 61.300 -0.181 0.000 1.343 110 I CB -1.298 36.559 38.000 -0.239 0.000 1.046 110 I HN 0.571 nan 8.210 nan 0.000 0.405 111 S N 0.263 116.046 115.700 0.139 0.000 2.474 111 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 111 S C 1.607 176.265 174.600 0.097 0.000 0.997 111 S CA 0.481 58.758 58.200 0.128 0.000 0.949 111 S CB -0.409 62.892 63.200 0.167 0.000 0.766 111 S HN 0.435 nan 8.310 nan 0.000 0.517 112 Q N 0.584 120.457 119.800 0.121 0.000 2.508 112 Q HA 0.210 4.550 4.340 -0.000 0.000 0.214 112 Q C 0.378 176.397 176.000 0.032 0.000 0.979 112 Q CA 0.611 56.454 55.803 0.067 0.000 0.911 112 Q CB -0.180 28.601 28.738 0.072 0.000 0.969 112 Q HN 0.722 nan 8.270 nan 0.000 0.504 113 I N -0.792 119.792 120.570 0.024 0.000 2.627 113 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 113 I C -0.509 175.608 176.117 0.001 0.000 1.202 113 I CA 0.051 61.356 61.300 0.009 0.000 1.050 113 I CB 1.699 39.704 38.000 0.008 0.000 1.264 113 I HN 0.041 nan 8.210 nan 0.000 0.429 114 T N 1.753 116.303 114.554 -0.007 0.000 3.513 114 T HA 0.144 4.494 4.350 -0.000 0.000 0.110 114 T C -0.667 174.021 174.700 -0.021 0.000 0.537 114 T CA -0.294 61.799 62.100 -0.012 0.000 0.691 114 T CB -0.173 68.687 68.868 -0.013 0.000 0.718 114 T HN 0.486 nan 8.240 nan 0.000 0.218 115 D N 0.782 121.168 120.400 -0.023 0.000 2.326 115 D HA 0.627 5.267 4.640 -0.000 0.000 0.248 115 D C -0.910 175.378 176.300 -0.020 0.000 1.001 115 D CA 0.034 54.023 54.000 -0.019 0.000 0.961 115 D CB 0.939 41.728 40.800 -0.019 0.000 1.183 115 D HN 0.518 nan 8.370 nan 0.000 0.502 116 D N 0.337 120.724 120.400 -0.021 0.000 4.244 116 D HA -0.036 4.604 4.640 -0.000 0.000 0.116 116 D C -0.956 175.325 176.300 -0.031 0.000 0.474 116 D CA 0.371 54.357 54.000 -0.024 0.000 0.643 116 D CB -1.251 39.536 40.800 -0.022 0.000 1.553 116 D HN 0.501 nan 8.370 nan 0.000 0.183 117 T N -2.559 111.973 114.554 -0.037 0.000 2.840 117 T HA 0.701 5.050 4.350 -0.000 0.000 0.317 117 T C 0.283 174.937 174.700 -0.077 0.000 1.401 117 T CA -0.718 61.348 62.100 -0.056 0.000 1.028 117 T CB 1.863 70.703 68.868 -0.047 0.000 1.317 117 T HN -0.049 nan 8.240 nan 0.000 0.495 118 L N -0.470 120.672 121.223 -0.135 0.000 3.217 118 L HA 0.421 4.761 4.340 -0.000 0.000 0.288 118 L C 0.106 176.755 176.870 -0.368 0.000 1.202 118 L CA -0.220 54.503 54.840 -0.196 0.000 1.027 118 L CB 0.446 42.385 42.059 -0.200 0.000 1.427 118 L HN 0.509 nan 8.230 nan 0.000 0.600 119 K N 0.149 120.346 120.400 -0.338 0.000 2.376 119 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 119 K C -1.596 175.013 176.600 0.016 0.000 0.939 119 K CA -0.595 55.458 56.287 -0.390 0.000 0.809 119 K CB 2.369 34.644 32.500 -0.374 0.000 1.121 119 K HN -0.274 nan 8.250 nan 0.000 0.425 120 Y N -0.064 120.238 120.300 0.003 0.000 3.045 120 Y HA 0.131 4.681 4.550 -0.000 0.000 0.387 120 Y C -1.631 174.271 175.900 0.004 0.000 1.306 120 Y CA -1.289 56.810 58.100 -0.003 0.000 1.121 120 Y CB 1.386 39.846 38.460 0.001 0.000 2.062 120 Y HN 0.526 nan 8.280 nan 0.000 0.416 121 D N 1.901 122.410 120.400 0.182 0.000 2.346 121 D HA 0.262 4.902 4.640 -0.000 0.000 0.255 121 D C -1.390 174.853 176.300 -0.096 0.000 1.276 121 D CA -0.316 53.702 54.000 0.030 0.000 0.941 121 D CB 0.543 41.354 40.800 0.018 0.000 1.199 121 D HN 0.309 nan 8.370 nan 0.000 0.537 122 N N 0.981 119.647 118.700 -0.057 0.000 2.425 122 N HA 0.116 4.856 4.740 -0.000 0.000 0.268 122 N C 1.226 176.709 175.510 -0.045 0.000 0.991 122 N CA -0.379 52.618 53.050 -0.089 0.000 0.931 122 N CB 2.532 40.984 38.487 -0.058 0.000 1.130 122 N HN 0.035 nan 8.380 nan 0.000 0.493 123 V N 3.056 122.926 119.914 -0.075 0.000 3.444 123 V HA -0.107 4.013 4.120 -0.000 0.000 0.271 123 V C 1.835 177.906 176.094 -0.038 0.000 1.188 123 V CA 0.868 63.126 62.300 -0.071 0.000 1.168 123 V CB -0.564 31.210 31.823 -0.082 0.000 0.810 123 V HN 0.567 nan 8.190 nan 0.000 0.500 124 R N 1.053 121.539 120.500 -0.024 0.000 2.132 124 R HA -0.137 4.203 4.340 -0.000 0.000 0.134 124 R C 1.575 177.890 176.300 0.026 0.000 0.590 124 R CA 1.331 57.429 56.100 -0.003 0.000 1.508 124 R CB -1.124 29.177 30.300 0.001 0.000 0.504 124 R HN 0.502 nan 8.270 nan 0.000 0.650 125 G N 1.251 110.084 108.800 0.054 0.000 2.687 125 G HA2 0.265 4.225 3.960 -0.000 0.000 0.288 125 G HA3 0.265 4.225 3.960 -0.000 0.000 0.288 125 G C -0.024 174.970 174.900 0.157 0.000 0.713 125 G CA -0.002 45.147 45.100 0.082 0.000 2.023 125 G HN 0.397 nan 8.290 nan 0.000 0.529 126 I N -1.155 119.479 120.570 0.107 0.000 9.142 126 I HA -0.259 3.911 4.170 -0.000 0.000 0.126 126 I C 0.326 176.430 176.117 -0.021 0.000 1.859 126 I CA 0.149 61.499 61.300 0.084 0.000 2.052 126 I CB -0.177 37.997 38.000 0.291 0.000 3.947 126 I HN 0.294 nan 8.210 nan 0.000 0.174 127 I N 4.823 125.204 120.570 -0.316 0.000 2.406 127 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 127 I C -0.343 175.338 176.117 -0.726 0.000 1.101 127 I CA 0.726 61.801 61.300 -0.376 0.000 1.334 127 I CB -0.396 37.412 38.000 -0.320 0.000 1.421 127 I HN 0.181 nan 8.210 nan 0.000 0.513 128 F N 3.445 123.393 119.950 -0.003 0.000 2.654 128 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 128 F C 0.297 176.105 175.800 0.013 0.000 1.108 128 F CA -0.867 57.138 58.000 0.009 0.000 0.957 128 F CB 2.203 41.209 39.000 0.010 0.000 1.309 128 F HN 0.294 nan 8.300 nan 0.000 0.446 129 G N 1.419 110.355 108.800 0.228 0.000 2.732 129 G HA2 0.661 4.621 3.960 -0.000 0.000 0.295 129 G HA3 0.661 4.621 3.960 -0.000 0.000 0.295 129 G C -1.450 173.528 174.900 0.130 0.000 1.456 129 G CA -0.442 44.748 45.100 0.149 0.000 1.050 129 G HN 0.582 nan 8.290 nan 0.000 0.525 130 E N 0.801 121.066 120.200 0.109 0.000 2.604 130 E HA 0.568 4.918 4.350 -0.000 0.000 0.201 130 E C 0.182 176.820 176.600 0.063 0.000 0.728 130 E CA -0.793 55.652 56.400 0.075 0.000 1.030 130 E CB 1.523 31.255 29.700 0.054 0.000 1.759 130 E HN 0.358 nan 8.360 nan 0.000 0.377 131 K N -0.093 120.331 120.400 0.040 0.000 3.690 131 K HA 0.367 4.687 4.320 -0.000 0.000 0.291 131 K C -0.567 176.043 176.600 0.017 0.000 0.984 131 K CA -0.263 56.036 56.287 0.021 0.000 1.581 131 K CB 0.714 33.219 32.500 0.008 0.000 3.336 131 K HN 0.363 nan 8.250 nan 0.000 0.998 132 S N 0.788 116.491 115.700 0.005 0.000 2.204 132 S HA 0.448 4.918 4.470 -0.000 0.000 0.147 132 S C -0.614 173.987 174.600 0.002 0.000 1.711 132 S CA -0.711 57.491 58.200 0.004 0.000 1.274 132 S CB 0.313 63.510 63.200 -0.005 0.000 1.257 132 S HN 0.602 nan 8.310 nan 0.000 0.404 133 K N -0.020 120.383 120.400 0.004 0.000 2.729 133 K HA -0.041 4.278 4.320 -0.000 0.000 0.186 133 K C -1.123 175.478 176.600 0.002 0.000 1.351 133 K CA 0.132 56.420 56.287 0.002 0.000 0.650 133 K CB -1.078 31.421 32.500 -0.001 0.000 2.600 133 K HN 0.579 nan 8.250 nan 0.000 0.607 134 K N 0.771 121.174 120.400 0.005 0.000 2.557 134 K HA 0.360 4.680 4.320 -0.000 0.000 0.257 134 K C -0.816 175.791 176.600 0.010 0.000 0.933 134 K CA -0.766 55.525 56.287 0.006 0.000 0.820 134 K CB 2.980 35.484 32.500 0.007 0.000 1.330 134 K HN -0.128 nan 8.250 nan 0.000 0.432 135 V N 4.445 124.363 119.914 0.006 0.000 2.607 135 V HA 0.467 4.587 4.120 -0.000 0.000 0.289 135 V C 0.324 176.431 176.094 0.021 0.000 1.053 135 V CA -0.163 62.141 62.300 0.005 0.000 0.996 135 V CB 0.862 32.678 31.823 -0.013 0.000 0.995 135 V HN 0.602 nan 8.190 nan 0.000 0.476 136 I N 2.448 123.040 120.570 0.036 0.000 3.466 136 I HA 0.575 4.745 4.170 -0.000 0.000 0.311 136 I C -0.493 175.680 176.117 0.095 0.000 1.155 136 I CA -0.760 60.577 61.300 0.062 0.000 0.959 136 I CB 2.296 40.338 38.000 0.070 0.000 1.332 136 I HN 0.737 nan 8.210 nan 0.000 0.483 137 Q N 0.248 120.125 119.800 0.129 0.000 0.511 137 Q HA -0.074 4.266 4.340 -0.000 0.000 0.250 137 Q C -0.301 175.800 176.000 0.168 0.000 1.089 137 Q CA 0.122 56.046 55.803 0.201 0.000 0.423 137 Q CB -0.654 28.324 28.738 0.400 0.000 5.293 137 Q HN 0.625 nan 8.270 nan 0.000 0.304 138 K N -1.657 118.884 120.400 0.235 0.000 1.939 138 K HA -0.227 4.093 4.320 -0.000 0.000 0.165 138 K C 0.216 176.882 176.600 0.110 0.000 1.508 138 K CA 1.592 57.981 56.287 0.171 0.000 0.525 138 K CB -1.411 31.155 32.500 0.109 0.000 0.615 138 K HN 0.981 nan 8.250 nan 0.000 0.888 139 G N 1.687 110.534 108.800 0.079 0.000 4.519 139 G HA2 0.425 4.385 3.960 -0.000 0.000 0.336 139 G HA3 0.425 4.385 3.960 -0.000 0.000 0.336 139 G C -1.249 173.682 174.900 0.051 0.000 1.491 139 G CA -0.318 44.820 45.100 0.063 0.000 1.008 139 G HN 0.306 nan 8.290 nan 0.000 0.515 140 D N 0.772 121.204 120.400 0.053 0.000 2.340 140 D HA 0.373 5.013 4.640 -0.000 0.000 0.251 140 D C 0.419 176.744 176.300 0.041 0.000 1.080 140 D CA -0.324 53.701 54.000 0.042 0.000 0.971 140 D CB 1.183 42.007 40.800 0.039 0.000 1.137 140 D HN -0.086 nan 8.370 nan 0.000 0.475 141 K N 0.322 120.743 120.400 0.035 0.000 2.326 141 K HA 0.452 4.771 4.320 -0.000 0.000 0.275 141 K C -0.617 176.005 176.600 0.037 0.000 1.018 141 K CA -0.281 56.027 56.287 0.035 0.000 0.962 141 K CB 1.175 33.693 32.500 0.031 0.000 0.953 141 K HN 0.216 nan 8.250 nan 0.000 0.475 142 V N 3.006 122.943 119.914 0.039 0.000 3.120 142 V HA 0.508 4.628 4.120 -0.000 0.000 0.303 142 V C -1.566 174.552 176.094 0.041 0.000 1.238 142 V CA -0.871 61.452 62.300 0.039 0.000 1.008 142 V CB 2.311 34.157 31.823 0.038 0.000 1.064 142 V HN 0.805 nan 8.190 nan 0.000 0.434 143 R N 3.043 123.567 120.500 0.040 0.000 2.574 143 R HA 0.900 5.240 4.340 -0.000 0.000 0.288 143 R C -0.960 175.364 176.300 0.040 0.000 1.004 143 R CA -0.138 55.988 56.100 0.043 0.000 0.895 143 R CB 2.119 32.447 30.300 0.048 0.000 1.191 143 R HN 1.060 nan 8.270 nan 0.000 0.444 144 A N 2.400 125.242 122.820 0.037 0.000 2.588 144 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 144 A C -1.345 176.255 177.584 0.027 0.000 1.136 144 A CA -0.948 51.107 52.037 0.030 0.000 0.681 144 A CB 1.665 20.677 19.000 0.020 0.000 1.282 144 A HN 0.669 nan 8.150 nan 0.000 0.421 145 R N 0.019 120.532 120.500 0.021 0.000 2.494 145 R HA 0.562 4.902 4.340 -0.000 0.000 0.305 145 R C -0.626 175.678 176.300 0.006 0.000 0.959 145 R CA -0.656 55.453 56.100 0.015 0.000 0.864 145 R CB 2.127 32.437 30.300 0.018 0.000 1.159 145 R HN 0.570 nan 8.270 nan 0.000 0.446 146 V N 4.549 124.463 119.914 -0.000 0.000 2.811 146 V HA 0.048 4.168 4.120 -0.000 0.000 0.302 146 V C 0.531 176.619 176.094 -0.009 0.000 1.063 146 V CA 0.412 62.708 62.300 -0.006 0.000 1.088 146 V CB 0.578 32.395 31.823 -0.011 0.000 0.982 146 V HN 0.735 nan 8.190 nan 0.000 0.485 147 I N 3.463 124.027 120.570 -0.010 0.000 3.739 147 I HA 0.187 4.357 4.170 -0.000 0.000 0.272 147 I C 0.951 177.060 176.117 -0.013 0.000 1.167 147 I CA 0.986 62.280 61.300 -0.011 0.000 1.386 147 I CB 0.148 38.142 38.000 -0.010 0.000 1.490 147 I HN 0.766 nan 8.210 nan 0.000 0.452 148 S N 1.136 116.828 115.700 -0.014 0.000 2.537 148 S HA 0.701 5.170 4.470 -0.000 0.000 0.301 148 S C -0.621 173.972 174.600 -0.011 0.000 1.092 148 S CA -0.508 57.684 58.200 -0.014 0.000 1.048 148 S CB 2.789 65.980 63.200 -0.015 0.000 1.053 148 S HN -0.008 nan 8.310 nan 0.000 0.501 149 V N 0.765 120.673 119.914 -0.010 0.000 2.914 149 V HA 0.944 5.063 4.120 -0.000 0.000 0.314 149 V C -1.001 175.091 176.094 -0.003 0.000 1.084 149 V CA -0.276 62.021 62.300 -0.005 0.000 0.963 149 V CB 1.808 33.625 31.823 -0.010 0.000 1.025 149 V HN 1.748 nan 8.190 nan 0.000 0.432 150 A N 3.947 126.769 122.820 0.003 0.000 2.475 150 A HA 0.743 5.063 4.320 -0.000 0.000 0.300 150 A C -0.526 177.063 177.584 0.008 0.000 1.089 150 A CA 0.167 52.205 52.037 0.003 0.000 0.948 150 A CB 0.664 19.664 19.000 -0.000 0.000 1.508 150 A HN 1.753 nan 8.150 nan 0.000 0.385 159 R N 0.603 121.121 120.500 0.029 0.000 2.626 159 R HA 0.695 5.035 4.340 -0.000 0.000 0.274 159 R C -1.106 175.209 176.300 0.025 0.000 1.031 159 R CA -0.838 55.278 56.100 0.026 0.000 0.898 159 R CB 1.724 32.034 30.300 0.016 0.000 1.222 159 R HN 0.358 nan 8.270 nan 0.000 0.455 160 I N 1.774 122.356 120.570 0.021 0.000 2.466 160 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 160 I C -0.459 175.647 176.117 -0.019 0.000 1.026 160 I CA -0.791 60.517 61.300 0.014 0.000 1.078 160 I CB 1.781 39.807 38.000 0.043 0.000 1.249 160 I HN 0.684 nan 8.210 nan 0.000 0.429 161 A N 7.492 130.297 122.820 -0.024 0.000 2.285 161 A HA 0.801 5.120 4.320 -0.000 0.000 0.310 161 A C -0.582 176.984 177.584 -0.031 0.000 1.266 161 A CA -0.380 51.631 52.037 -0.044 0.000 0.832 161 A CB 0.695 19.673 19.000 -0.037 0.000 1.163 161 A HN 0.573 nan 8.150 nan 0.000 0.499 162 L N 1.271 122.471 121.223 -0.038 0.000 2.400 162 L HA 0.829 5.169 4.340 -0.000 0.000 0.264 162 L C 0.466 177.329 176.870 -0.012 0.000 1.061 162 L CA -0.105 54.724 54.840 -0.020 0.000 0.799 162 L CB 1.513 43.562 42.059 -0.017 0.000 1.240 162 L HN 0.620 nan 8.230 nan 0.000 0.461 163 T N 0.607 115.160 114.554 -0.001 0.000 2.982 163 T HA 0.548 4.898 4.350 -0.000 0.000 0.321 163 T C -0.594 174.111 174.700 0.008 0.000 1.229 163 T CA -0.472 61.631 62.100 0.005 0.000 1.044 163 T CB 1.456 70.327 68.868 0.004 0.000 1.184 163 T HN 0.450 nan 8.240 nan 0.000 0.477 164 M N 2.426 122.031 119.600 0.008 0.000 2.693 164 M HA 0.363 4.843 4.480 -0.000 0.000 0.224 164 M C 1.144 177.441 176.300 -0.004 0.000 1.149 164 M CA -0.504 54.799 55.300 0.006 0.000 0.622 164 M CB 0.953 33.558 32.600 0.009 0.000 1.443 164 M HN 0.350 nan 8.290 nan 0.000 0.431 165 R N 0.157 120.653 120.500 -0.007 0.000 2.173 165 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 165 R C 0.746 177.026 176.300 -0.034 0.000 1.035 165 R CA 0.941 57.031 56.100 -0.016 0.000 1.004 165 R CB 0.363 30.657 30.300 -0.011 0.000 0.917 165 R HN 0.516 nan 8.270 nan 0.000 0.462 166 Q N 0.192 119.970 119.800 -0.036 0.000 2.204 166 Q HA 0.115 4.455 4.340 -0.000 0.000 0.209 166 Q C -2.146 173.775 176.000 -0.132 0.000 0.861 166 Q CA -0.894 54.865 55.803 -0.072 0.000 0.971 166 Q CB 0.288 29.005 28.738 -0.035 0.000 1.095 166 Q HN 0.116 nan 8.270 nan 0.000 0.486 167 P HA -0.203 nan 4.420 nan 0.000 0.185 167 P C -1.041 176.166 177.300 -0.156 0.000 0.860 167 P CA 0.876 63.933 63.100 -0.071 0.000 1.176 167 P CB -0.425 31.246 31.700 -0.049 0.000 1.233 168 Y N 2.458 122.762 120.300 0.006 0.000 2.976 168 Y HA 0.193 4.743 4.550 -0.000 0.000 0.389 168 Y C 1.072 176.977 175.900 0.008 0.000 1.072 168 Y CA 0.027 58.131 58.100 0.006 0.000 1.809 168 Y CB -0.344 38.120 38.460 0.006 0.000 1.736 168 Y HN 0.187 nan 8.280 nan 0.000 0.471 169 L N -1.203 120.078 121.223 0.097 0.000 2.307 169 L HA 0.910 5.250 4.340 -0.000 0.000 0.252 169 L C 0.750 177.647 176.870 0.044 0.000 1.191 169 L CA -0.416 54.465 54.840 0.068 0.000 1.206 169 L CB 0.247 42.335 42.059 0.048 0.000 1.687 169 L HN 0.213 nan 8.230 nan 0.000 0.520 170 G N 0.000 108.820 108.800 0.034 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 170 G CA 0.000 45.116 45.100 0.027 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925