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 2wp4_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANVVAEGAYP YCRLTDQPLS VDEVLAAVSG PEQGGIVIFV GNVRDHNXXX DATA SEQUENCE DVTRLFYEAY PPMVIRTLMS IIGRCEDKAE GVRVAVAHRT GELQIGDAAV DATA SEQUENCE VIGASAPHRA EAFDAARMCI ELLKQEVPIW KKEFS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 N N 0.232 118.936 118.700 0.007 0.000 2.406 3 N HA 0.580 5.333 4.740 0.021 0.000 0.283 3 N C -2.169 173.330 175.510 -0.019 0.000 1.074 3 N CA -0.144 52.907 53.050 0.002 0.000 0.916 3 N CB 2.244 40.734 38.487 0.005 0.000 1.639 3 N HN 1.142 nan 8.380 nan 0.000 0.485 4 V N 3.788 123.681 119.914 -0.035 0.000 2.525 4 V HA 0.792 4.924 4.120 0.021 0.000 0.299 4 V C -1.416 174.610 176.094 -0.113 0.000 1.034 4 V CA -0.505 61.752 62.300 -0.072 0.000 0.863 4 V CB 1.487 33.257 31.823 -0.088 0.000 0.999 4 V HN 0.462 nan 8.190 nan 0.000 0.423 5 V N 6.786 126.620 119.914 -0.132 0.000 2.733 5 V HA 0.898 5.031 4.120 0.021 0.000 0.306 5 V C 0.022 175.999 176.094 -0.195 0.000 1.084 5 V CA 0.107 62.277 62.300 -0.217 0.000 0.905 5 V CB 2.078 33.779 31.823 -0.203 0.000 1.010 5 V HN 1.336 nan 8.190 nan 0.000 0.424 6 A N 6.040 128.698 122.820 -0.270 0.000 2.269 6 A HA 0.774 5.107 4.320 0.021 0.000 0.302 6 A C 0.011 177.584 177.584 -0.019 0.000 1.266 6 A CA -0.407 51.534 52.037 -0.159 0.000 0.894 6 A CB 0.262 19.093 19.000 -0.280 0.000 1.147 6 A HN 0.880 nan 8.150 nan 0.000 0.537 7 E N 1.413 121.696 120.200 0.139 0.000 2.303 7 E HA 0.662 5.025 4.350 0.021 0.000 0.254 7 E C 0.814 177.512 176.600 0.162 0.000 0.979 7 E CA -0.373 56.117 56.400 0.149 0.000 0.843 7 E CB 1.166 30.929 29.700 0.105 0.000 1.245 7 E HN 1.193 nan 8.360 nan 0.000 0.413 8 G N 0.668 109.528 108.800 0.099 0.000 2.550 8 G HA2 -0.394 3.579 3.960 0.021 0.000 0.277 8 G HA3 -0.394 3.579 3.960 0.021 0.000 0.277 8 G C 0.893 175.807 174.900 0.024 0.000 1.190 8 G CA 0.753 45.872 45.100 0.033 0.000 0.971 8 G HN 0.694 nan 8.290 nan 0.000 0.559 9 A N -1.406 121.377 122.820 -0.062 0.000 2.019 9 A HA 0.280 4.612 4.320 0.021 0.000 0.219 9 A C 1.254 178.835 177.584 -0.006 0.000 1.164 9 A CA 1.848 53.848 52.037 -0.062 0.000 0.644 9 A CB -0.422 18.502 19.000 -0.126 0.000 0.805 9 A HN 0.957 nan 8.150 nan 0.000 0.449 10 Y N 0.434 120.744 120.300 0.015 0.000 2.805 10 Y HA 0.193 4.755 4.550 0.020 0.000 0.337 10 Y C -1.904 174.014 175.900 0.029 0.000 1.252 10 Y CA -1.964 56.141 58.100 0.009 0.000 1.515 10 Y CB -0.347 38.106 38.460 -0.012 0.000 1.305 10 Y HN 0.158 nan 8.280 nan 0.000 0.600 11 P HA -0.050 nan 4.420 nan 0.000 0.268 11 P C -0.974 176.415 177.300 0.147 0.000 1.205 11 P CA -0.090 63.102 63.100 0.154 0.000 0.771 11 P CB 0.147 31.910 31.700 0.105 0.000 0.858 12 Y N 3.327 123.660 120.300 0.056 0.000 2.605 12 Y HA 0.208 4.770 4.550 0.022 0.000 0.336 12 Y C -0.092 175.822 175.900 0.024 0.000 1.111 12 Y CA 0.450 58.575 58.100 0.041 0.000 1.422 12 Y CB 0.003 38.483 38.460 0.034 0.000 1.193 12 Y HN 0.426 nan 8.280 nan 0.000 0.526 13 C N 8.909 127.978 119.300 -0.386 0.000 2.516 13 C HA 0.651 5.124 4.460 0.021 0.000 0.338 13 C C -1.166 173.582 174.990 -0.402 0.000 1.132 13 C CA -0.805 58.062 59.018 -0.252 0.000 1.310 13 C CB 0.463 28.107 27.740 -0.160 0.000 1.898 13 C HN 1.020 nan 8.230 nan 0.000 0.452 14 R N 5.966 126.318 120.500 -0.247 0.000 2.532 14 R HA 0.762 5.114 4.340 0.021 0.000 0.297 14 R C -1.771 174.528 176.300 -0.002 0.000 0.984 14 R CA -0.595 55.404 56.100 -0.170 0.000 0.884 14 R CB 1.059 31.285 30.300 -0.123 0.000 1.182 14 R HN 0.825 nan 8.270 nan 0.000 0.442 15 L N 3.184 124.408 121.223 0.002 0.000 2.322 15 L HA 0.624 4.976 4.340 0.021 0.000 0.281 15 L C -0.164 176.758 176.870 0.086 0.000 1.014 15 L CA -0.780 54.121 54.840 0.101 0.000 0.815 15 L CB 2.089 44.196 42.059 0.080 0.000 1.247 15 L HN 0.729 nan 8.230 nan 0.000 0.421 16 T N -0.769 113.856 114.554 0.120 0.000 2.802 16 T HA 0.259 4.621 4.350 0.021 0.000 0.311 16 T C -0.864 173.874 174.700 0.063 0.000 1.405 16 T CA -0.490 61.653 62.100 0.072 0.000 1.016 16 T CB 1.691 70.588 68.868 0.048 0.000 1.352 16 T HN 0.770 nan 8.240 nan 0.000 0.498 17 D N 1.058 121.481 120.400 0.037 0.000 2.395 17 D HA 0.191 4.843 4.640 0.021 0.000 0.213 17 D C 0.314 176.612 176.300 -0.003 0.000 1.110 17 D CA -0.086 53.922 54.000 0.012 0.000 0.835 17 D CB 0.360 41.173 40.800 0.021 0.000 0.965 17 D HN 0.254 nan 8.370 nan 0.000 0.505 18 Q N 0.712 120.515 119.800 0.004 0.000 2.204 18 Q HA 0.448 4.801 4.340 0.021 0.000 0.254 18 Q C -2.466 173.529 176.000 -0.009 0.000 0.981 18 Q CA -2.146 53.655 55.803 -0.002 0.000 0.897 18 Q CB 0.664 29.405 28.738 0.006 0.000 1.273 18 Q HN 0.025 nan 8.270 nan 0.000 0.464 19 P HA 0.047 nan 4.420 nan 0.000 0.265 19 P C -0.294 176.999 177.300 -0.013 0.000 1.193 19 P CA 0.281 63.368 63.100 -0.022 0.000 0.765 19 P CB 0.399 32.086 31.700 -0.022 0.000 0.823 20 L N 1.351 122.561 121.223 -0.022 0.000 2.475 20 L HA 0.417 4.769 4.340 0.021 0.000 0.253 20 L C 0.878 177.739 176.870 -0.014 0.000 1.198 20 L CA -0.015 54.819 54.840 -0.009 0.000 0.814 20 L CB 0.437 42.481 42.059 -0.024 0.000 1.134 20 L HN 0.355 nan 8.230 nan 0.000 0.478 21 S N -0.687 115.011 115.700 -0.004 0.000 2.647 21 S HA 0.307 4.789 4.470 0.021 0.000 0.300 21 S C 0.466 175.041 174.600 -0.043 0.000 1.129 21 S CA -0.778 57.410 58.200 -0.021 0.000 1.029 21 S CB 1.681 64.877 63.200 -0.008 0.000 1.007 21 S HN 0.343 nan 8.310 nan 0.000 0.484 22 V N 4.164 124.044 119.914 -0.055 0.000 2.307 22 V HA -0.095 4.038 4.120 0.021 0.000 0.245 22 V C 2.013 178.060 176.094 -0.079 0.000 1.045 22 V CA 2.101 64.359 62.300 -0.070 0.000 1.024 22 V CB -0.569 31.213 31.823 -0.067 0.000 0.651 22 V HN 0.830 nan 8.190 nan 0.000 0.449 23 D N -0.039 120.322 120.400 -0.065 0.000 2.133 23 D HA -0.211 4.442 4.640 0.021 0.000 0.195 23 D C 2.186 178.429 176.300 -0.095 0.000 0.997 23 D CA 1.599 55.559 54.000 -0.067 0.000 0.840 23 D CB -0.178 40.594 40.800 -0.046 0.000 0.947 23 D HN 0.583 nan 8.370 nan 0.000 0.452 24 E N 0.073 120.211 120.200 -0.103 0.000 2.072 24 E HA -0.094 4.269 4.350 0.021 0.000 0.191 24 E C 2.347 178.739 176.600 -0.347 0.000 0.985 24 E CA 0.489 56.794 56.400 -0.159 0.000 0.801 24 E CB 0.109 29.764 29.700 -0.075 0.000 0.750 24 E HN 0.072 nan 8.360 nan 0.000 0.452 25 V N 1.455 121.170 119.914 -0.330 0.000 2.358 25 V HA -0.233 3.900 4.120 0.021 0.000 0.246 25 V C 2.296 178.237 176.094 -0.254 0.000 1.047 25 V CA 1.250 63.317 62.300 -0.387 0.000 1.035 25 V CB -0.351 31.354 31.823 -0.197 0.000 0.658 25 V HN 0.215 nan 8.190 nan 0.000 0.452 26 L N 0.941 122.064 121.223 -0.166 0.000 1.989 26 L HA -0.151 4.201 4.340 0.021 0.000 0.211 26 L C 2.495 179.295 176.870 -0.117 0.000 1.071 26 L CA 2.523 57.293 54.840 -0.118 0.000 0.749 26 L CB -1.025 40.982 42.059 -0.088 0.000 0.890 26 L HN 0.242 nan 8.230 nan 0.000 0.431 27 A N -0.612 122.133 122.820 -0.125 0.000 1.908 27 A HA -0.160 4.172 4.320 0.021 0.000 0.218 27 A C 2.437 179.955 177.584 -0.111 0.000 1.181 27 A CA 1.943 53.920 52.037 -0.100 0.000 0.627 27 A CB -1.241 17.708 19.000 -0.085 0.000 0.818 27 A HN 0.596 nan 8.150 nan 0.000 0.445 28 A N -0.336 122.367 122.820 -0.194 0.000 2.024 28 A HA 0.012 4.344 4.320 0.021 0.000 0.220 28 A C 1.987 179.523 177.584 -0.081 0.000 1.164 28 A CA 2.058 53.989 52.037 -0.176 0.000 0.643 28 A CB -0.825 17.907 19.000 -0.447 0.000 0.806 28 A HN 1.245 nan 8.150 nan 0.000 0.451 29 V N -3.816 116.046 119.914 -0.087 0.000 3.578 29 V HA 0.285 4.418 4.120 0.021 0.000 0.290 29 V C 0.553 176.623 176.094 -0.041 0.000 1.376 29 V CA 0.053 62.325 62.300 -0.047 0.000 1.083 29 V CB -0.401 31.394 31.823 -0.045 0.000 0.911 29 V HN 0.199 nan 8.190 nan 0.000 0.433 30 S N 0.969 116.641 115.700 -0.047 0.000 2.601 30 S HA 0.786 5.269 4.470 0.021 0.000 0.271 30 S C 0.378 174.962 174.600 -0.028 0.000 1.305 30 S CA 0.414 58.590 58.200 -0.039 0.000 1.022 30 S CB 1.190 64.365 63.200 -0.041 0.000 0.940 30 S HN 1.075 nan 8.310 nan 0.000 0.525 31 G N 1.498 110.282 108.800 -0.027 0.000 2.579 31 G HA2 0.455 4.427 3.960 0.021 0.000 0.292 31 G HA3 0.455 4.427 3.960 0.021 0.000 0.292 31 G C -2.880 172.006 174.900 -0.024 0.000 1.484 31 G CA -0.932 44.155 45.100 -0.022 0.000 0.813 31 G HN 0.390 nan 8.290 nan 0.000 0.515 32 P HA -0.068 nan 4.420 nan 0.000 0.217 32 P C 0.974 178.257 177.300 -0.028 0.000 1.148 32 P CA 1.385 64.472 63.100 -0.021 0.000 0.834 32 P CB 0.370 32.060 31.700 -0.016 0.000 0.783 33 E N -1.845 118.336 120.200 -0.032 0.000 2.526 33 E HA 0.051 4.414 4.350 0.021 0.000 0.208 33 E C 0.009 176.572 176.600 -0.060 0.000 0.997 33 E CA -0.100 56.273 56.400 -0.045 0.000 0.961 33 E CB 0.150 29.829 29.700 -0.034 0.000 1.030 33 E HN 0.239 nan 8.360 nan 0.000 0.483 34 Q N 0.270 120.040 119.800 -0.050 0.000 2.406 34 Q HA 0.206 4.559 4.340 0.021 0.000 0.242 34 Q C 0.756 176.720 176.000 -0.059 0.000 1.036 34 Q CA -0.105 55.666 55.803 -0.052 0.000 0.904 34 Q CB 1.263 29.979 28.738 -0.037 0.000 1.244 34 Q HN 0.260 nan 8.270 nan 0.000 0.478 35 G N 1.579 110.328 108.800 -0.084 0.000 2.595 35 G HA2 0.149 4.122 3.960 0.021 0.000 0.213 35 G HA3 0.149 4.122 3.960 0.021 0.000 0.213 35 G C 0.533 175.412 174.900 -0.034 0.000 1.141 35 G CA 0.298 45.354 45.100 -0.073 0.000 0.806 35 G HN 0.546 nan 8.290 nan 0.000 0.530 36 G N -0.014 108.772 108.800 -0.024 0.000 2.544 36 G HA2 0.585 4.557 3.960 0.021 0.000 0.313 36 G HA3 0.585 4.557 3.960 0.021 0.000 0.313 36 G C -1.248 173.631 174.900 -0.035 0.000 1.316 36 G CA -0.551 44.551 45.100 0.004 0.000 0.944 36 G HN 0.139 nan 8.290 nan 0.000 0.489 37 I N 1.954 122.486 120.570 -0.064 0.000 2.466 37 I HA 0.376 4.558 4.170 0.021 0.000 0.289 37 I C -0.680 175.334 176.117 -0.172 0.000 1.026 37 I CA -1.093 60.149 61.300 -0.097 0.000 1.078 37 I CB 2.536 40.493 38.000 -0.072 0.000 1.249 37 I HN 0.081 nan 8.210 nan 0.000 0.429 38 V N 7.125 126.908 119.914 -0.220 0.000 2.448 38 V HA 0.498 4.630 4.120 0.021 0.000 0.295 38 V C -0.174 175.833 176.094 -0.145 0.000 1.025 38 V CA -0.446 61.673 62.300 -0.301 0.000 0.859 38 V CB 2.137 33.620 31.823 -0.565 0.000 0.988 38 V HN 0.479 nan 8.190 nan 0.000 0.431 39 I N 5.177 125.689 120.570 -0.097 0.000 2.378 39 I HA 0.434 4.616 4.170 0.021 0.000 0.291 39 I C -0.900 175.244 176.117 0.045 0.000 0.992 39 I CA -0.428 60.855 61.300 -0.030 0.000 1.154 39 I CB 1.635 39.603 38.000 -0.054 0.000 1.315 39 I HN 0.553 nan 8.210 nan 0.000 0.448 40 F N 7.884 127.803 119.950 -0.051 0.000 2.420 40 F HA 0.651 5.183 4.527 0.009 0.000 0.342 40 F C -0.798 174.992 175.800 -0.017 0.000 1.113 40 F CA -0.641 57.344 58.000 -0.025 0.000 1.059 40 F CB 1.208 40.203 39.000 -0.008 0.000 1.128 40 F HN 0.044 nan 8.300 nan 0.000 0.475 41 V N 5.503 124.818 119.914 -0.998 0.000 2.407 41 V HA 0.563 4.696 4.120 0.021 0.000 0.291 41 V C 0.244 175.594 176.094 -1.240 0.000 1.018 41 V CA -0.738 61.065 62.300 -0.829 0.000 0.842 41 V CB 1.267 32.851 31.823 -0.398 0.000 0.996 41 V HN 1.008 nan 8.190 nan 0.000 0.426 42 G N 3.721 111.985 108.800 -0.893 0.000 2.329 42 G HA2 0.466 4.439 3.960 0.021 0.000 0.309 42 G HA3 0.466 4.439 3.960 0.021 0.000 0.309 42 G C -0.434 174.349 174.900 -0.194 0.000 1.110 42 G CA -0.423 44.440 45.100 -0.396 0.000 0.923 42 G HN 0.556 nan 8.290 nan 0.000 0.430 43 N N 0.869 119.491 118.700 -0.129 0.000 2.430 43 N HA 0.309 5.062 4.740 0.021 0.000 0.298 43 N C -0.150 175.338 175.510 -0.038 0.000 1.130 43 N CA -0.575 52.421 53.050 -0.090 0.000 0.894 43 N CB 2.370 40.804 38.487 -0.088 0.000 1.209 43 N HN 0.143 nan 8.380 nan 0.000 0.503 44 V N 2.659 122.546 119.914 -0.044 0.000 2.446 44 V HA 0.109 4.241 4.120 0.021 0.000 0.276 44 V C 0.965 177.029 176.094 -0.049 0.000 1.030 44 V CA -0.015 62.268 62.300 -0.029 0.000 1.033 44 V CB -0.605 31.195 31.823 -0.038 0.000 0.993 44 V HN 0.618 nan 8.190 nan 0.000 0.477 45 R N 3.808 124.279 120.500 -0.049 0.000 2.810 45 R HA 0.758 5.111 4.340 0.021 0.000 0.245 45 R C -0.954 175.163 176.300 -0.306 0.000 1.168 45 R CA -0.989 55.049 56.100 -0.104 0.000 1.096 45 R CB 1.025 31.306 30.300 -0.031 0.000 1.259 45 R HN 0.599 nan 8.270 nan 0.000 0.518 46 D N -0.605 119.602 120.400 -0.322 0.000 2.252 46 D HA 0.189 4.841 4.640 0.021 0.000 0.245 46 D C -0.270 175.726 176.300 -0.506 0.000 1.009 46 D CA -0.744 52.961 54.000 -0.493 0.000 0.870 46 D CB 1.067 41.736 40.800 -0.219 0.000 1.251 46 D HN 0.793 nan 8.370 nan 0.000 0.460 47 H N 0.438 119.509 119.070 0.002 0.000 2.637 47 H HA 0.271 4.838 4.556 0.019 0.000 0.245 47 H C -0.149 175.178 175.328 -0.002 0.000 1.190 47 H CA -0.890 55.158 56.048 -0.001 0.000 0.934 47 H CB -0.398 29.362 29.762 -0.003 0.000 1.950 47 H HN 0.309 nan 8.280 nan 0.000 0.614 53 V N 0.682 120.635 119.914 0.066 0.000 2.789 53 V HA 0.717 4.849 4.120 0.021 0.000 0.311 53 V C -0.663 175.499 176.094 0.113 0.000 1.073 53 V CA -0.254 62.087 62.300 0.067 0.000 0.921 53 V CB 2.133 33.996 31.823 0.066 0.000 1.009 53 V HN 0.227 nan 8.190 nan 0.000 0.426 54 T N 4.884 119.476 114.554 0.062 0.000 2.841 54 T HA 0.521 4.883 4.350 0.021 0.000 0.285 54 T C -0.430 174.285 174.700 0.025 0.000 0.991 54 T CA -0.614 61.537 62.100 0.086 0.000 0.966 54 T CB 1.116 70.014 68.868 0.051 0.000 0.962 54 T HN 0.516 nan 8.240 nan 0.000 0.438 55 R N 2.222 122.779 120.500 0.096 0.000 2.346 55 R HA 0.638 4.991 4.340 0.021 0.000 0.311 55 R C -1.286 174.986 176.300 -0.047 0.000 0.983 55 R CA -0.912 55.166 56.100 -0.036 0.000 0.880 55 R CB 1.046 31.413 30.300 0.113 0.000 1.100 55 R HN 0.246 nan 8.270 nan 0.000 0.453 56 L N 4.396 125.342 121.223 -0.462 0.000 2.409 56 L HA 0.552 4.904 4.340 0.021 0.000 0.272 56 L C -1.310 175.117 176.870 -0.738 0.000 0.980 56 L CA -0.223 54.419 54.840 -0.330 0.000 0.826 56 L CB 1.427 43.365 42.059 -0.201 0.000 1.268 56 L HN 0.516 nan 8.230 nan 0.000 0.407 57 F N 1.621 121.609 119.950 0.063 0.000 2.613 57 F HA 0.482 5.022 4.527 0.022 0.000 0.310 57 F C -0.578 175.156 175.800 -0.110 0.000 1.085 57 F CA -0.927 56.990 58.000 -0.138 0.000 0.945 57 F CB 1.423 40.332 39.000 -0.153 0.000 1.298 57 F HN 0.219 nan 8.300 nan 0.000 0.455 58 Y N 0.939 121.407 120.300 0.280 0.000 2.480 58 Y HA 0.097 4.659 4.550 0.020 0.000 0.338 58 Y C 1.272 177.285 175.900 0.188 0.000 1.220 58 Y CA -0.046 58.157 58.100 0.171 0.000 1.430 58 Y CB 0.493 39.002 38.460 0.082 0.000 1.311 58 Y HN 0.628 nan 8.280 nan 0.000 0.575 59 E N 1.147 121.549 120.200 0.337 0.000 2.442 59 E HA 0.172 4.534 4.350 0.021 0.000 0.195 59 E C 0.073 176.786 176.600 0.187 0.000 1.030 59 E CA 0.082 56.630 56.400 0.248 0.000 0.869 59 E CB 0.355 30.188 29.700 0.221 0.000 0.857 59 E HN 0.609 nan 8.360 nan 0.000 0.505 60 A N 0.377 123.316 122.820 0.198 0.000 2.387 60 A HA 0.401 4.733 4.320 0.021 0.000 0.303 60 A C -1.259 176.430 177.584 0.176 0.000 1.145 60 A CA -0.612 51.512 52.037 0.145 0.000 0.801 60 A CB 0.492 19.543 19.000 0.084 0.000 1.342 60 A HN 0.215 nan 8.150 nan 0.000 0.440 61 Y N 1.196 121.495 120.300 -0.002 0.000 2.620 61 Y HA 0.112 4.675 4.550 0.021 0.000 0.330 61 Y C -1.439 174.414 175.900 -0.078 0.000 1.186 61 Y CA -0.992 57.094 58.100 -0.022 0.000 1.467 61 Y CB 0.889 39.333 38.460 -0.028 0.000 1.262 61 Y HN 0.543 nan 8.280 nan 0.000 0.550 62 P HA -0.187 nan 4.420 nan 0.000 0.215 62 P C -1.500 175.571 177.300 -0.381 0.000 1.157 62 P CA 1.861 64.725 63.100 -0.393 0.000 0.874 62 P CB -0.731 30.769 31.700 -0.334 0.000 0.790 63 P HA -0.189 nan 4.420 nan 0.000 0.216 63 P C 1.818 179.027 177.300 -0.151 0.000 1.150 63 P CA 1.437 64.385 63.100 -0.253 0.000 0.843 63 P CB -0.621 30.955 31.700 -0.206 0.000 0.787 64 M N -0.333 119.215 119.600 -0.088 0.000 2.108 64 M HA -0.124 4.368 4.480 0.021 0.000 0.261 64 M C 1.705 177.936 176.300 -0.116 0.000 1.066 64 M CA 1.990 57.260 55.300 -0.050 0.000 1.107 64 M CB -1.068 31.544 32.600 0.020 0.000 1.356 64 M HN -0.192 nan 8.290 nan 0.000 0.406 65 V N 0.804 120.593 119.914 -0.209 0.000 2.343 65 V HA -0.289 3.843 4.120 0.021 0.000 0.247 65 V C 2.522 178.468 176.094 -0.247 0.000 1.051 65 V CA 1.714 63.834 62.300 -0.299 0.000 1.036 65 V CB -0.674 30.764 31.823 -0.641 0.000 0.654 65 V HN 0.451 nan 8.190 nan 0.000 0.451 66 I N -0.461 119.966 120.570 -0.238 0.000 2.179 66 I HA -0.262 3.920 4.170 0.021 0.000 0.242 66 I C 2.758 178.793 176.117 -0.137 0.000 1.088 66 I CA 1.741 62.927 61.300 -0.190 0.000 1.357 66 I CB -0.415 37.463 38.000 -0.204 0.000 1.051 66 I HN 0.193 nan 8.210 nan 0.000 0.409 67 R N 0.397 120.826 120.500 -0.117 0.000 2.094 67 R HA -0.207 4.145 4.340 0.021 0.000 0.239 67 R C 2.322 178.585 176.300 -0.062 0.000 1.137 67 R CA 2.458 58.511 56.100 -0.077 0.000 0.943 67 R CB -0.423 29.843 30.300 -0.057 0.000 0.850 67 R HN 0.298 nan 8.270 nan 0.000 0.433 68 T N 1.553 116.066 114.554 -0.068 0.000 2.665 68 T HA -0.168 4.195 4.350 0.021 0.000 0.268 68 T C 1.815 176.489 174.700 -0.043 0.000 1.035 68 T CA 1.640 63.710 62.100 -0.050 0.000 1.151 68 T CB -0.204 68.630 68.868 -0.056 0.000 0.862 68 T HN 0.189 nan 8.240 nan 0.000 0.438 69 L N -0.269 120.917 121.223 -0.063 0.000 2.046 69 L HA -0.091 4.261 4.340 0.021 0.000 0.208 69 L C 2.654 179.511 176.870 -0.021 0.000 1.077 69 L CA 1.135 55.953 54.840 -0.037 0.000 0.747 69 L CB -0.489 41.541 42.059 -0.049 0.000 0.896 69 L HN 0.251 nan 8.230 nan 0.000 0.432 70 M N -0.448 119.128 119.600 -0.040 0.000 2.159 70 M HA -0.193 4.300 4.480 0.021 0.000 0.263 70 M C 2.586 178.883 176.300 -0.005 0.000 1.063 70 M CA 1.701 56.986 55.300 -0.025 0.000 1.110 70 M CB -0.369 32.202 32.600 -0.049 0.000 1.374 70 M HN 0.198 nan 8.290 nan 0.000 0.411 71 S N -0.335 115.359 115.700 -0.010 0.000 2.368 71 S HA -0.089 4.394 4.470 0.021 0.000 0.224 71 S C 1.927 176.532 174.600 0.008 0.000 1.029 71 S CA 1.223 59.423 58.200 0.000 0.000 0.988 71 S CB -0.391 62.806 63.200 -0.005 0.000 0.838 71 S HN 0.519 nan 8.310 nan 0.000 0.462 72 I N 1.035 121.610 120.570 0.008 0.000 2.179 72 I HA -0.153 4.030 4.170 0.021 0.000 0.242 72 I C 2.226 178.358 176.117 0.025 0.000 1.088 72 I CA 1.249 62.559 61.300 0.017 0.000 1.357 72 I CB -0.335 37.678 38.000 0.020 0.000 1.051 72 I HN 0.336 nan 8.210 nan 0.000 0.409 73 I N 0.585 121.172 120.570 0.028 0.000 2.118 73 I HA -0.302 3.881 4.170 0.021 0.000 0.241 73 I C 2.677 178.814 176.117 0.034 0.000 1.070 73 I CA 1.879 63.202 61.300 0.038 0.000 1.327 73 I CB -1.042 36.985 38.000 0.045 0.000 1.034 73 I HN 0.303 nan 8.210 nan 0.000 0.405 74 G N 0.399 109.217 108.800 0.029 0.000 2.491 74 G HA2 -0.293 3.679 3.960 0.021 0.000 0.218 74 G HA3 -0.293 3.679 3.960 0.021 0.000 0.218 74 G C 1.774 176.689 174.900 0.025 0.000 1.180 74 G CA 0.939 46.056 45.100 0.028 0.000 0.774 74 G HN 0.276 nan 8.290 nan 0.000 0.562 75 R N -0.699 119.814 120.500 0.022 0.000 2.081 75 R HA -0.034 4.319 4.340 0.021 0.000 0.235 75 R C 2.753 179.067 176.300 0.023 0.000 1.131 75 R CA 1.450 57.562 56.100 0.020 0.000 0.960 75 R CB -0.785 29.525 30.300 0.017 0.000 0.856 75 R HN 0.415 nan 8.270 nan 0.000 0.436 76 C N 0.453 119.768 119.300 0.025 0.000 2.429 76 C HA -0.085 4.388 4.460 0.021 0.000 0.277 76 C C 2.228 177.235 174.990 0.030 0.000 1.262 76 C CA 0.745 59.780 59.018 0.028 0.000 1.733 76 C CB -0.709 27.049 27.740 0.030 0.000 2.010 76 C HN 0.537 nan 8.230 nan 0.000 0.483 77 E N 0.648 120.866 120.200 0.030 0.000 2.150 77 E HA -0.173 4.190 4.350 0.021 0.000 0.193 77 E C 1.302 177.919 176.600 0.028 0.000 0.985 77 E CA 1.013 57.431 56.400 0.031 0.000 0.814 77 E CB -0.204 29.516 29.700 0.033 0.000 0.752 77 E HN 0.596 nan 8.360 nan 0.000 0.466 78 D N 0.444 120.860 120.400 0.026 0.000 2.310 78 D HA -0.090 4.562 4.640 0.021 0.000 0.212 78 D C 1.569 177.883 176.300 0.023 0.000 0.965 78 D CA 0.626 54.640 54.000 0.023 0.000 0.879 78 D CB 0.107 40.919 40.800 0.021 0.000 0.921 78 D HN -0.047 nan 8.370 nan 0.000 0.510 79 K N 0.019 120.434 120.400 0.025 0.000 2.148 79 K HA 0.117 4.449 4.320 0.021 0.000 0.204 79 K C 0.710 177.327 176.600 0.029 0.000 1.050 79 K CA 0.421 56.723 56.287 0.026 0.000 0.942 79 K CB 0.300 32.817 32.500 0.028 0.000 0.724 79 K HN 0.112 nan 8.250 nan 0.000 0.446 80 A N 0.559 123.399 122.820 0.033 0.000 2.609 80 A HA 0.396 4.728 4.320 0.021 0.000 0.291 80 A C -1.374 176.232 177.584 0.036 0.000 1.096 80 A CA -0.705 51.355 52.037 0.037 0.000 0.684 80 A CB 1.239 20.267 19.000 0.047 0.000 1.282 80 A HN 0.032 nan 8.150 nan 0.000 0.412 81 E N -0.033 120.191 120.200 0.039 0.000 2.360 81 E HA 0.435 4.797 4.350 0.021 0.000 0.269 81 E C 1.137 177.759 176.600 0.036 0.000 1.022 81 E CA 1.567 57.988 56.400 0.035 0.000 0.887 81 E CB 0.503 30.224 29.700 0.036 0.000 0.990 81 E HN 2.029 nan 8.360 nan 0.000 0.426 82 G N 2.726 111.541 108.800 0.026 0.000 2.148 82 G HA2 -0.248 3.724 3.960 0.021 0.000 0.254 82 G HA3 -0.248 3.724 3.960 0.021 0.000 0.254 82 G C 0.023 174.933 174.900 0.017 0.000 0.981 82 G CA 0.179 45.289 45.100 0.017 0.000 0.670 82 G HN 0.489 nan 8.290 nan 0.000 0.528 83 V N 0.996 120.924 119.914 0.024 0.000 2.530 83 V HA 0.517 4.649 4.120 0.021 0.000 0.282 83 V C 0.859 176.966 176.094 0.023 0.000 1.048 83 V CA 0.011 62.326 62.300 0.025 0.000 0.997 83 V CB 1.140 32.982 31.823 0.032 0.000 0.987 83 V HN 0.400 nan 8.190 nan 0.000 0.477 84 R N 3.541 124.052 120.500 0.018 0.000 2.513 84 R HA 0.736 5.088 4.340 0.021 0.000 0.301 84 R C -1.488 174.827 176.300 0.025 0.000 0.968 84 R CA -0.614 55.500 56.100 0.023 0.000 0.872 84 R CB 2.262 32.571 30.300 0.016 0.000 1.177 84 R HN 0.510 nan 8.270 nan 0.000 0.444 85 V N 1.512 121.451 119.914 0.041 0.000 2.628 85 V HA 0.841 4.973 4.120 0.021 0.000 0.306 85 V C -0.435 175.707 176.094 0.081 0.000 1.045 85 V CA -0.827 61.503 62.300 0.050 0.000 0.905 85 V CB 1.883 33.736 31.823 0.050 0.000 0.997 85 V HN 0.924 nan 8.190 nan 0.000 0.436 86 A N 3.349 126.225 122.820 0.092 0.000 2.455 86 A HA 0.901 5.234 4.320 0.021 0.000 0.300 86 A C -1.384 176.311 177.584 0.186 0.000 1.040 86 A CA -0.541 51.599 52.037 0.171 0.000 0.697 86 A CB 2.048 21.109 19.000 0.101 0.000 1.265 86 A HN 0.695 nan 8.150 nan 0.000 0.407 87 V N 1.090 121.159 119.914 0.259 0.000 2.531 87 V HA 0.771 4.904 4.120 0.021 0.000 0.301 87 V C 0.167 176.417 176.094 0.259 0.000 1.034 87 V CA -0.235 62.194 62.300 0.214 0.000 0.865 87 V CB 1.593 33.509 31.823 0.154 0.000 0.995 87 V HN 1.433 nan 8.190 nan 0.000 0.424 88 A N 3.455 126.416 122.820 0.236 0.000 2.343 88 A HA 0.820 5.152 4.320 0.021 0.000 0.316 88 A C -0.984 176.709 177.584 0.182 0.000 1.104 88 A CA -0.457 51.709 52.037 0.216 0.000 0.768 88 A CB 1.075 20.207 19.000 0.220 0.000 1.213 88 A HN 0.890 nan 8.150 nan 0.000 0.456 89 H N 1.840 120.974 119.070 0.107 0.000 2.679 89 H HA 0.519 5.087 4.556 0.021 0.000 0.360 89 H C -1.037 174.354 175.328 0.105 0.000 1.105 89 H CA -0.434 55.687 56.048 0.122 0.000 1.196 89 H CB 1.596 31.472 29.762 0.190 0.000 1.636 89 H HN 0.835 nan 8.280 nan 0.000 0.531 90 R N 2.634 123.100 120.500 -0.056 0.000 2.637 90 R HA 0.452 4.804 4.340 0.021 0.000 0.291 90 R C -0.798 175.485 176.300 -0.028 0.000 0.963 90 R CA -0.388 55.709 56.100 -0.004 0.000 0.901 90 R CB 1.425 31.677 30.300 -0.080 0.000 1.160 90 R HN 0.809 nan 8.270 nan 0.000 0.457 91 T N -0.317 114.205 114.554 -0.054 0.000 2.742 91 T HA 0.845 5.208 4.350 0.021 0.000 0.282 91 T C 0.451 175.023 174.700 -0.213 0.000 1.025 91 T CA -0.134 61.843 62.100 -0.205 0.000 1.020 91 T CB 1.689 70.358 68.868 -0.332 0.000 1.317 91 T HN 0.886 nan 8.240 nan 0.000 0.538 92 G N 0.345 108.886 108.800 -0.432 0.000 2.482 92 G HA2 -0.055 3.918 3.960 0.021 0.000 0.214 92 G HA3 -0.055 3.918 3.960 0.021 0.000 0.214 92 G C -0.732 173.952 174.900 -0.360 0.000 1.271 92 G CA -0.122 44.781 45.100 -0.330 0.000 0.944 92 G HN 1.072 nan 8.290 nan 0.000 0.568 93 E N -0.111 119.982 120.200 -0.179 0.000 2.167 93 E HA 0.567 4.929 4.350 0.021 0.000 0.284 93 E C -0.661 175.875 176.600 -0.106 0.000 1.016 93 E CA -0.568 55.748 56.400 -0.140 0.000 0.817 93 E CB 0.515 30.156 29.700 -0.098 0.000 1.080 93 E HN 0.437 nan 8.360 nan 0.000 0.397 94 L N 3.753 124.918 121.223 -0.096 0.000 2.342 94 L HA 0.320 4.673 4.340 0.021 0.000 0.271 94 L C -0.104 176.737 176.870 -0.050 0.000 1.008 94 L CA -0.740 54.056 54.840 -0.074 0.000 0.818 94 L CB 1.865 43.873 42.059 -0.084 0.000 1.296 94 L HN 0.521 nan 8.230 nan 0.000 0.427 95 Q N 1.774 121.546 119.800 -0.046 0.000 2.221 95 Q HA 0.426 4.778 4.340 0.021 0.000 0.242 95 Q C -0.405 175.569 176.000 -0.043 0.000 0.940 95 Q CA -0.976 54.805 55.803 -0.037 0.000 0.896 95 Q CB 1.793 30.510 28.738 -0.035 0.000 1.226 95 Q HN 0.334 nan 8.270 nan 0.000 0.463 96 I N 1.423 121.966 120.570 -0.044 0.000 2.828 96 I HA -0.084 4.098 4.170 0.021 0.000 0.292 96 I C 1.451 177.537 176.117 -0.052 0.000 1.206 96 I CA 1.607 62.873 61.300 -0.057 0.000 1.420 96 I CB -0.947 37.016 38.000 -0.061 0.000 1.368 96 I HN 0.997 nan 8.210 nan 0.000 0.556 97 G N 5.355 114.122 108.800 -0.055 0.000 2.232 97 G HA2 -0.192 3.780 3.960 0.021 0.000 0.226 97 G HA3 -0.192 3.780 3.960 0.021 0.000 0.226 97 G C 0.150 175.014 174.900 -0.060 0.000 0.996 97 G CA -0.339 44.729 45.100 -0.053 0.000 0.626 97 G HN 0.516 nan 8.290 nan 0.000 0.509 98 D N 1.558 121.922 120.400 -0.061 0.000 2.382 98 D HA 0.553 5.205 4.640 0.021 0.000 0.245 98 D C 0.780 177.028 176.300 -0.086 0.000 1.120 98 D CA 0.872 54.831 54.000 -0.068 0.000 0.890 98 D CB 1.315 42.076 40.800 -0.065 0.000 1.201 98 D HN 0.724 nan 8.370 nan 0.000 0.433 99 A N 1.692 124.454 122.820 -0.097 0.000 2.404 99 A HA 0.474 4.806 4.320 0.021 0.000 0.273 99 A C 0.914 178.415 177.584 -0.138 0.000 1.144 99 A CA -0.015 51.947 52.037 -0.126 0.000 0.806 99 A CB 0.633 19.556 19.000 -0.128 0.000 1.080 99 A HN 0.586 nan 8.150 nan 0.000 0.509 100 A N 2.584 125.305 122.820 -0.164 0.000 2.044 100 A HA 0.451 4.783 4.320 0.021 0.000 0.213 100 A C 0.760 178.116 177.584 -0.381 0.000 1.169 100 A CA 1.142 53.037 52.037 -0.237 0.000 0.724 100 A CB 0.041 18.932 19.000 -0.183 0.000 0.840 100 A HN 1.544 nan 8.150 nan 0.000 0.463 101 V N -0.049 119.718 119.914 -0.246 0.000 2.888 101 V HA 0.572 4.704 4.120 0.021 0.000 0.309 101 V C -1.874 174.154 176.094 -0.110 0.000 1.114 101 V CA -0.612 61.589 62.300 -0.165 0.000 0.940 101 V CB 2.278 34.089 31.823 -0.019 0.000 1.021 101 V HN 0.024 nan 8.190 nan 0.000 0.426 102 V N 7.662 127.556 119.914 -0.032 0.000 2.483 102 V HA 0.588 4.721 4.120 0.021 0.000 0.297 102 V C -0.340 175.792 176.094 0.063 0.000 1.027 102 V CA -0.376 61.906 62.300 -0.030 0.000 0.855 102 V CB 1.648 33.447 31.823 -0.041 0.000 0.995 102 V HN 0.734 nan 8.190 nan 0.000 0.424 103 I N 3.404 124.032 120.570 0.098 0.000 2.474 103 I HA 0.765 4.947 4.170 0.021 0.000 0.294 103 I C 0.541 176.700 176.117 0.071 0.000 1.005 103 I CA -0.362 61.016 61.300 0.130 0.000 1.113 103 I CB 2.235 40.360 38.000 0.207 0.000 1.289 103 I HN 0.724 nan 8.210 nan 0.000 0.436 104 G N 4.032 112.855 108.800 0.039 0.000 2.513 104 G HA2 0.798 4.770 3.960 0.021 0.000 0.317 104 G HA3 0.798 4.770 3.960 0.021 0.000 0.317 104 G C -1.534 173.365 174.900 -0.002 0.000 1.277 104 G CA -0.520 44.576 45.100 -0.007 0.000 0.955 104 G HN 0.753 nan 8.290 nan 0.000 0.484 105 A N 1.223 124.026 122.820 -0.029 0.000 2.422 105 A HA 0.899 5.231 4.320 0.021 0.000 0.302 105 A C -0.053 177.502 177.584 -0.047 0.000 1.041 105 A CA -0.180 51.842 52.037 -0.025 0.000 0.708 105 A CB 1.697 20.686 19.000 -0.019 0.000 1.257 105 A HN 1.849 nan 8.150 nan 0.000 0.414 106 S N 0.599 116.283 115.700 -0.028 0.000 2.667 106 S HA 1.001 5.483 4.470 0.021 0.000 0.292 106 S C -0.378 174.217 174.600 -0.009 0.000 1.126 106 S CA -0.130 58.052 58.200 -0.030 0.000 0.881 106 S CB 1.910 65.090 63.200 -0.033 0.000 1.132 106 S HN 2.556 nan 8.310 nan 0.000 0.492 107 A N 0.420 123.234 122.820 -0.010 0.000 2.567 107 A HA 0.768 5.100 4.320 0.021 0.000 0.291 107 A C -2.882 174.682 177.584 -0.032 0.000 1.048 107 A CA -1.202 50.837 52.037 0.004 0.000 0.661 107 A CB 0.065 19.091 19.000 0.044 0.000 1.288 107 A HN 0.501 nan 8.150 nan 0.000 0.424 108 P HA -0.077 nan 4.420 nan 0.000 0.215 108 P C 0.133 177.197 177.300 -0.393 0.000 1.153 108 P CA 1.501 64.465 63.100 -0.228 0.000 0.853 108 P CB -0.004 31.567 31.700 -0.215 0.000 0.788 109 H N -2.755 116.336 119.070 0.036 0.000 2.771 109 H HA 0.258 4.825 4.556 0.018 0.000 0.367 109 H C 1.381 176.755 175.328 0.078 0.000 1.172 109 H CA -0.705 55.373 56.048 0.050 0.000 1.186 109 H CB 1.578 31.367 29.762 0.044 0.000 1.790 109 H HN -0.050 nan 8.280 nan 0.000 0.556 110 R N 0.475 121.122 120.500 0.245 0.000 2.081 110 R HA -0.034 4.318 4.340 0.021 0.000 0.235 110 R C 1.819 178.337 176.300 0.364 0.000 1.131 110 R CA 1.367 57.635 56.100 0.280 0.000 0.960 110 R CB -0.475 30.016 30.300 0.317 0.000 0.856 110 R HN 0.454 nan 8.270 nan 0.000 0.436 111 A N 1.693 124.658 122.820 0.243 0.000 1.892 111 A HA -0.223 4.109 4.320 0.021 0.000 0.218 111 A C 1.914 179.615 177.584 0.196 0.000 1.188 111 A CA 1.938 54.085 52.037 0.184 0.000 0.631 111 A CB -0.416 18.631 19.000 0.079 0.000 0.822 111 A HN 0.447 nan 8.150 nan 0.000 0.447 112 E N -0.239 120.057 120.200 0.159 0.000 2.208 112 E HA 0.094 4.457 4.350 0.021 0.000 0.193 112 E C 2.137 178.802 176.600 0.108 0.000 0.988 112 E CA 1.043 57.514 56.400 0.119 0.000 0.828 112 E CB -0.401 29.358 29.700 0.099 0.000 0.763 112 E HN 0.596 nan 8.360 nan 0.000 0.478 113 A N -0.106 122.783 122.820 0.114 0.000 1.897 113 A HA -0.107 4.225 4.320 0.021 0.000 0.215 113 A C 1.873 179.449 177.584 -0.014 0.000 1.181 113 A CA 0.920 52.970 52.037 0.021 0.000 0.620 113 A CB -0.713 18.264 19.000 -0.039 0.000 0.821 113 A HN 0.223 nan 8.150 nan 0.000 0.443 114 F N 0.797 120.765 119.950 0.030 0.000 2.102 114 F HA -0.176 4.360 4.527 0.015 0.000 0.298 114 F C 2.151 177.959 175.800 0.013 0.000 1.105 114 F CA 1.758 59.771 58.000 0.023 0.000 1.239 114 F CB -0.342 38.670 39.000 0.020 0.000 0.991 114 F HN 0.197 nan 8.300 nan 0.000 0.474 115 D N 0.235 120.759 120.400 0.207 0.000 2.106 115 D HA -0.213 4.439 4.640 0.021 0.000 0.191 115 D C 2.329 178.670 176.300 0.069 0.000 0.997 115 D CA 1.656 55.723 54.000 0.111 0.000 0.834 115 D CB -0.829 40.023 40.800 0.087 0.000 0.956 115 D HN 0.241 nan 8.370 nan 0.000 0.448 116 A N 0.850 123.705 122.820 0.057 0.000 1.902 116 A HA -0.029 4.303 4.320 0.021 0.000 0.217 116 A C 2.301 179.898 177.584 0.023 0.000 1.181 116 A CA 2.388 54.446 52.037 0.035 0.000 0.623 116 A CB -0.812 18.206 19.000 0.030 0.000 0.818 116 A HN 0.245 nan 8.150 nan 0.000 0.443 117 A N -0.390 122.435 122.820 0.010 0.000 1.877 117 A HA -0.137 4.196 4.320 0.021 0.000 0.216 117 A C 2.204 179.779 177.584 -0.015 0.000 1.186 117 A CA 2.115 54.151 52.037 -0.001 0.000 0.620 117 A CB -0.432 18.546 19.000 -0.036 0.000 0.822 117 A HN 0.441 nan 8.150 nan 0.000 0.443 118 R N -0.450 120.047 120.500 -0.005 0.000 2.066 118 R HA -0.045 4.307 4.340 0.021 0.000 0.232 118 R C 2.205 178.484 176.300 -0.036 0.000 1.131 118 R CA 2.074 58.152 56.100 -0.037 0.000 0.955 118 R CB -0.682 29.624 30.300 0.010 0.000 0.851 118 R HN 0.578 nan 8.270 nan 0.000 0.432 119 M N -0.632 118.967 119.600 -0.003 0.000 2.106 119 M HA -0.254 4.239 4.480 0.021 0.000 0.259 119 M C 2.282 178.583 176.300 0.001 0.000 1.068 119 M CA 2.159 57.460 55.300 0.002 0.000 1.100 119 M CB -0.449 32.161 32.600 0.016 0.000 1.351 119 M HN 0.429 nan 8.290 nan 0.000 0.404 120 C N 0.178 119.482 119.300 0.007 0.000 2.436 120 C HA -0.172 4.301 4.460 0.021 0.000 0.277 120 C C 2.547 177.550 174.990 0.021 0.000 1.241 120 C CA 1.311 60.344 59.018 0.024 0.000 1.721 120 C CB -1.061 26.705 27.740 0.044 0.000 2.043 120 C HN 0.727 nan 8.230 nan 0.000 0.472 121 I N 1.266 121.826 120.570 -0.016 0.000 2.286 121 I HA -0.109 4.074 4.170 0.021 0.000 0.248 121 I C 2.323 178.419 176.117 -0.036 0.000 1.115 121 I CA 1.823 63.099 61.300 -0.040 0.000 1.392 121 I CB -0.578 37.271 38.000 -0.251 0.000 1.065 121 I HN 0.353 nan 8.210 nan 0.000 0.418 122 E N 0.429 120.599 120.200 -0.050 0.000 2.051 122 E HA -0.186 4.177 4.350 0.021 0.000 0.192 122 E C 2.329 178.930 176.600 0.001 0.000 0.991 122 E CA 1.445 57.828 56.400 -0.028 0.000 0.799 122 E CB -0.606 29.076 29.700 -0.030 0.000 0.748 122 E HN 0.500 nan 8.360 nan 0.000 0.449 123 L N 0.542 121.770 121.223 0.009 0.000 2.046 123 L HA -0.139 4.214 4.340 0.021 0.000 0.208 123 L C 2.712 179.599 176.870 0.030 0.000 1.077 123 L CA 0.628 55.479 54.840 0.018 0.000 0.747 123 L CB -0.420 41.650 42.059 0.018 0.000 0.896 123 L HN 0.113 nan 8.230 nan 0.000 0.432 124 L N 0.011 121.260 121.223 0.043 0.000 2.013 124 L HA -0.285 4.067 4.340 0.021 0.000 0.212 124 L C 2.690 179.604 176.870 0.074 0.000 1.073 124 L CA 1.721 56.601 54.840 0.068 0.000 0.753 124 L CB -0.180 41.944 42.059 0.110 0.000 0.890 124 L HN 0.189 nan 8.230 nan 0.000 0.432 125 K N -0.750 119.691 120.400 0.069 0.000 2.148 125 K HA -0.202 4.130 4.320 0.021 0.000 0.204 125 K C 1.990 178.621 176.600 0.053 0.000 1.050 125 K CA 1.657 57.987 56.287 0.071 0.000 0.942 125 K CB -0.058 32.476 32.500 0.057 0.000 0.724 125 K HN 0.621 nan 8.250 nan 0.000 0.446 126 Q N 0.019 119.842 119.800 0.037 0.000 2.398 126 Q HA -0.019 4.334 4.340 0.021 0.000 0.204 126 Q C 0.951 176.970 176.000 0.031 0.000 0.932 126 Q CA 0.935 56.755 55.803 0.030 0.000 0.916 126 Q CB 0.345 29.095 28.738 0.020 0.000 1.024 126 Q HN 0.296 nan 8.270 nan 0.000 0.504 127 E N 0.466 120.686 120.200 0.033 0.000 2.399 127 E HA 0.145 4.507 4.350 0.021 0.000 0.205 127 E C -0.414 176.203 176.600 0.030 0.000 0.906 127 E CA 0.002 56.418 56.400 0.027 0.000 0.998 127 E CB 1.448 31.158 29.700 0.017 0.000 1.002 127 E HN 0.029 nan 8.360 nan 0.000 0.501 128 V N 4.788 124.726 119.914 0.040 0.000 2.334 128 V HA 0.214 4.346 4.120 0.021 0.000 0.267 128 V C -2.333 173.816 176.094 0.092 0.000 1.040 128 V CA -1.679 60.647 62.300 0.044 0.000 0.866 128 V CB 0.581 32.412 31.823 0.014 0.000 1.019 128 V HN 0.042 nan 8.190 nan 0.000 0.468 129 P HA 0.505 nan 4.420 nan 0.000 0.287 129 P C -0.760 176.660 177.300 0.200 0.000 1.281 129 P CA -0.157 63.023 63.100 0.133 0.000 0.781 129 P CB 1.066 32.837 31.700 0.118 0.000 0.903 130 I N 3.099 123.779 120.570 0.185 0.000 2.466 130 I HA 0.316 4.499 4.170 0.021 0.000 0.289 130 I C -0.392 175.870 176.117 0.241 0.000 1.026 130 I CA -0.871 60.557 61.300 0.215 0.000 1.078 130 I CB 1.831 39.935 38.000 0.173 0.000 1.249 130 I HN 0.379 nan 8.210 nan 0.000 0.429 131 W N 8.403 129.775 121.300 0.119 0.000 2.419 131 W HA 0.332 5.004 4.660 0.020 0.000 0.312 131 W C -0.079 176.509 176.519 0.114 0.000 1.323 131 W CA -0.172 57.259 57.345 0.142 0.000 1.293 131 W CB 0.549 30.142 29.460 0.221 0.000 1.324 131 W HN 0.333 nan 8.180 nan 0.000 0.512 132 K N 6.617 126.971 120.400 -0.077 0.000 2.471 132 K HA 0.420 4.752 4.320 0.021 0.000 0.252 132 K C -1.426 174.998 176.600 -0.294 0.000 0.938 132 K CA -0.748 55.505 56.287 -0.056 0.000 0.796 132 K CB 1.221 33.715 32.500 -0.010 0.000 1.161 132 K HN 0.453 nan 8.250 nan 0.000 0.425 133 K N 2.889 123.233 120.400 -0.094 0.000 2.464 133 K HA 0.264 4.596 4.320 0.021 0.000 0.253 133 K C -1.346 175.372 176.600 0.196 0.000 0.933 133 K CA -0.670 55.593 56.287 -0.040 0.000 0.801 133 K CB 1.935 34.411 32.500 -0.041 0.000 1.271 133 K HN 0.622 nan 8.250 nan 0.000 0.430 134 E N 2.034 122.289 120.200 0.092 0.000 2.231 134 E HA 0.380 4.742 4.350 0.021 0.000 0.277 134 E C -1.134 175.515 176.600 0.081 0.000 0.999 134 E CA -0.414 56.076 56.400 0.151 0.000 0.827 134 E CB 1.097 30.857 29.700 0.100 0.000 1.101 134 E HN 0.264 nan 8.360 nan 0.000 0.393 135 F N 0.032 120.010 119.950 0.046 0.000 2.679 135 F HA 0.483 5.022 4.527 0.020 0.000 0.341 135 F C 0.462 176.280 175.800 0.030 0.000 1.095 135 F CA -0.657 57.370 58.000 0.046 0.000 1.004 135 F CB 2.049 41.085 39.000 0.060 0.000 1.388 135 F HN 0.337 nan 8.300 nan 0.000 0.505 136 S N 0.000 115.845 115.700 0.242 0.000 2.498 136 S HA 0.000 4.482 4.470 0.021 0.000 0.327 136 S CA 0.000 58.278 58.200 0.130 0.000 1.107 136 S CB 0.000 63.245 63.200 0.075 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517