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 3jyv_1_T DATA FIRST_RESID 4 DATA SEQUENCE VSVRDVAAQD FINAYASFLQ RQGKLEVPGY VDIVKTSSGN EMPPQDAEGW DATA SEQUENCE FYKRAASVAR HIYMRKQVGV GKLNKLYGGA KSRGVRPYKH IDASGSINRK DATA SEQUENCE VLQALEKIGI VEISPKGGRR ISENGQRDLD RIAAQTLEED E 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.027 176.094 -0.112 0.000 1.182 4 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 4 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 5 S N -1.293 114.321 115.700 -0.143 0.000 2.823 5 S HA 0.724 5.194 4.470 -0.000 0.000 0.316 5 S C 0.507 174.862 174.600 -0.407 0.000 1.116 5 S CA 0.033 58.087 58.200 -0.243 0.000 0.911 5 S CB 1.451 64.613 63.200 -0.063 0.000 1.276 5 S HN 1.795 nan 8.310 nan 0.000 0.565 6 V N 0.858 120.363 119.914 -0.680 0.000 3.217 6 V HA 0.064 4.184 4.120 -0.000 0.000 0.264 6 V C 2.341 178.172 176.094 -0.440 0.000 1.135 6 V CA 1.328 63.155 62.300 -0.790 0.000 1.142 6 V CB -0.814 30.387 31.823 -1.037 0.000 0.754 6 V HN 0.742 nan 8.190 nan 0.000 0.484 7 R N 0.367 120.732 120.500 -0.225 0.000 2.093 7 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 7 R C 1.960 178.205 176.300 -0.093 0.000 1.101 7 R CA 1.452 57.494 56.100 -0.097 0.000 0.979 7 R CB -0.633 29.657 30.300 -0.017 0.000 0.877 7 R HN 0.523 nan 8.270 nan 0.000 0.441 8 D N -0.157 120.177 120.400 -0.109 0.000 2.117 8 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 8 D C 0.457 176.718 176.300 -0.066 0.000 0.987 8 D CA 0.774 54.729 54.000 -0.075 0.000 0.829 8 D CB -0.133 40.622 40.800 -0.075 0.000 0.961 8 D HN 0.003 nan 8.370 nan 0.000 0.460 9 V N 0.689 120.542 119.914 -0.101 0.000 2.881 9 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 9 V C 0.213 176.299 176.094 -0.014 0.000 1.070 9 V CA -0.547 61.727 62.300 -0.043 0.000 1.074 9 V CB 1.306 33.113 31.823 -0.027 0.000 1.012 9 V HN 0.168 nan 8.190 nan 0.000 0.482 10 A N 4.731 127.580 122.820 0.049 0.000 2.346 10 A HA 0.639 4.959 4.320 -0.000 0.000 0.255 10 A C 1.370 179.024 177.584 0.116 0.000 1.113 10 A CA 0.492 52.568 52.037 0.065 0.000 0.798 10 A CB 0.060 19.100 19.000 0.067 0.000 1.073 10 A HN 1.592 nan 8.150 nan 0.000 0.502 11 A N -0.879 122.006 122.820 0.108 0.000 1.831 11 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 11 A C 2.096 179.787 177.584 0.178 0.000 1.223 11 A CA 1.966 54.090 52.037 0.145 0.000 0.604 11 A CB -0.973 18.093 19.000 0.110 0.000 0.878 11 A HN 0.909 nan 8.150 nan 0.000 0.450 12 Q N 0.094 119.970 119.800 0.126 0.000 2.030 12 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 12 Q C 1.517 177.579 176.000 0.104 0.000 0.986 12 Q CA 2.530 58.397 55.803 0.106 0.000 0.843 12 Q CB -0.557 28.227 28.738 0.076 0.000 0.904 12 Q HN 0.606 nan 8.270 nan 0.000 0.420 13 D N -1.309 119.154 120.400 0.106 0.000 2.277 13 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 13 D C 1.238 177.594 176.300 0.094 0.000 0.962 13 D CA 0.417 54.468 54.000 0.084 0.000 0.865 13 D CB -0.147 40.696 40.800 0.073 0.000 0.939 13 D HN 0.329 nan 8.370 nan 0.000 0.510 14 F N 0.771 120.749 119.950 0.047 0.000 2.146 14 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 14 F C 1.742 177.610 175.800 0.114 0.000 1.096 14 F CA 1.167 59.200 58.000 0.056 0.000 1.275 14 F CB -0.235 38.782 39.000 0.028 0.000 1.008 14 F HN -0.038 nan 8.300 nan 0.000 0.480 15 I N 0.417 120.942 120.570 -0.074 0.000 2.361 15 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 15 I C 1.885 177.936 176.117 -0.109 0.000 1.133 15 I CA 1.034 62.278 61.300 -0.093 0.000 1.413 15 I CB -0.572 37.457 38.000 0.050 0.000 1.073 15 I HN 0.188 nan 8.210 nan 0.000 0.424 16 N N 1.148 119.814 118.700 -0.057 0.000 2.171 16 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 16 N C 1.955 177.424 175.510 -0.068 0.000 1.021 16 N CA 1.545 54.577 53.050 -0.030 0.000 0.854 16 N CB -0.364 38.126 38.487 0.005 0.000 0.994 16 N HN 0.317 nan 8.380 nan 0.000 0.426 17 A N 0.537 123.298 122.820 -0.099 0.000 1.898 17 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 17 A C 2.108 179.652 177.584 -0.067 0.000 1.181 17 A CA 0.914 52.905 52.037 -0.076 0.000 0.620 17 A CB -0.884 18.083 19.000 -0.056 0.000 0.819 17 A HN 0.334 nan 8.150 nan 0.000 0.442 18 Y N 0.877 120.930 120.300 -0.412 0.000 2.293 18 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 18 Y C 2.561 178.376 175.900 -0.142 0.000 1.137 18 Y CA 0.583 58.465 58.100 -0.364 0.000 1.202 18 Y CB -0.892 37.107 38.460 -0.767 0.000 0.990 18 Y HN 0.306 nan 8.280 nan 0.000 0.537 19 A N -1.002 121.727 122.820 -0.151 0.000 2.019 19 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 19 A C 2.460 179.946 177.584 -0.163 0.000 1.164 19 A CA 1.703 53.654 52.037 -0.145 0.000 0.644 19 A CB -0.854 18.143 19.000 -0.006 0.000 0.805 19 A HN 0.450 nan 8.150 nan 0.000 0.449 20 S N -1.331 114.305 115.700 -0.105 0.000 2.368 20 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 20 S C 1.595 176.170 174.600 -0.042 0.000 1.029 20 S CA 1.303 59.438 58.200 -0.108 0.000 0.988 20 S CB -0.422 62.753 63.200 -0.041 0.000 0.838 20 S HN 0.643 nan 8.310 nan 0.000 0.462 21 F N 1.751 121.665 119.950 -0.059 0.000 2.367 21 F HA 0.139 4.666 4.527 -0.000 0.000 0.298 21 F C 1.867 177.654 175.800 -0.021 0.000 1.094 21 F CA 0.406 58.400 58.000 -0.010 0.000 1.409 21 F CB -0.083 38.958 39.000 0.068 0.000 1.064 21 F HN 0.106 nan 8.300 nan 0.000 0.528 22 L N 0.475 121.716 121.223 0.030 0.000 2.046 22 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 22 L C 1.981 178.789 176.870 -0.103 0.000 1.077 22 L CA 1.937 56.742 54.840 -0.058 0.000 0.747 22 L CB -1.070 40.884 42.059 -0.175 0.000 0.896 22 L HN 0.293 nan 8.230 nan 0.000 0.432 23 Q N -1.039 118.672 119.800 -0.149 0.000 2.226 23 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 23 Q C 2.176 178.063 176.000 -0.188 0.000 0.975 23 Q CA 0.907 56.614 55.803 -0.160 0.000 0.866 23 Q CB -0.080 28.506 28.738 -0.253 0.000 0.915 23 Q HN 0.373 nan 8.270 nan 0.000 0.440 24 R N 1.251 121.582 120.500 -0.281 0.000 2.075 24 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 24 R C 0.158 176.290 176.300 -0.280 0.000 1.126 24 R CA 0.861 56.757 56.100 -0.339 0.000 0.963 24 R CB 0.109 30.046 30.300 -0.605 0.000 0.858 24 R HN 0.373 nan 8.270 nan 0.000 0.435 25 Q N -0.141 119.500 119.800 -0.264 0.000 2.296 25 Q HA 0.147 4.487 4.340 -0.000 0.000 0.263 25 Q C 0.016 175.960 176.000 -0.093 0.000 1.026 25 Q CA 0.031 55.746 55.803 -0.147 0.000 0.912 25 Q CB 1.268 29.966 28.738 -0.066 0.000 1.198 25 Q HN 0.279 nan 8.270 nan 0.000 0.407 26 G N 2.468 111.220 108.800 -0.080 0.000 3.943 26 G HA2 0.115 4.075 3.960 -0.000 0.000 0.275 26 G HA3 0.115 4.075 3.960 -0.000 0.000 0.275 26 G C 0.430 175.298 174.900 -0.054 0.000 1.234 26 G CA -0.254 44.803 45.100 -0.073 0.000 1.522 26 G HN 0.431 nan 8.290 nan 0.000 0.636 27 K N -0.426 119.953 120.400 -0.036 0.000 2.436 27 K HA 0.270 4.590 4.320 -0.000 0.000 0.198 27 K C 0.488 177.075 176.600 -0.022 0.000 1.174 27 K CA 0.136 56.412 56.287 -0.019 0.000 0.951 27 K CB 0.559 33.068 32.500 0.015 0.000 1.040 27 K HN 0.148 nan 8.250 nan 0.000 0.536 28 L N 3.178 124.395 121.223 -0.010 0.000 2.255 28 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 28 L C -0.289 176.464 176.870 -0.194 0.000 1.046 28 L CA -0.480 54.376 54.840 0.027 0.000 0.816 28 L CB 0.144 42.315 42.059 0.186 0.000 1.197 28 L HN 0.167 nan 8.230 nan 0.000 0.427 29 E N 2.264 122.161 120.200 -0.506 0.000 2.299 29 E HA 0.618 4.968 4.350 -0.000 0.000 0.260 29 E C -0.438 175.527 176.600 -1.057 0.000 0.944 29 E CA -1.045 55.016 56.400 -0.565 0.000 0.815 29 E CB 1.283 30.745 29.700 -0.397 0.000 1.252 29 E HN 0.195 nan 8.360 nan 0.000 0.418 30 V N -0.818 118.636 119.914 -0.768 0.000 2.364 30 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 30 V C -1.855 173.883 176.094 -0.592 0.000 1.036 30 V CA -1.457 60.304 62.300 -0.898 0.000 0.880 30 V CB 0.800 32.269 31.823 -0.590 0.000 0.991 30 V HN 0.733 nan 8.190 nan 0.000 0.460 31 P HA 0.201 nan 4.420 nan 0.000 0.245 31 P C 0.870 177.992 177.300 -0.298 0.000 1.212 31 P CA 0.948 63.799 63.100 -0.415 0.000 0.774 31 P CB 0.285 31.691 31.700 -0.489 0.000 0.999 32 G N 0.081 108.885 108.800 0.006 0.000 2.545 32 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.279 32 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.279 32 G C -0.103 174.902 174.900 0.174 0.000 1.131 32 G CA -0.335 44.877 45.100 0.187 0.000 1.100 32 G HN 0.132 nan 8.290 nan 0.000 0.525 33 Y N -1.071 119.246 120.300 0.029 0.000 2.664 33 Y HA 0.251 4.801 4.550 0.000 0.000 0.278 33 Y C 2.400 177.976 175.900 -0.541 0.000 1.130 33 Y CA 0.512 58.419 58.100 -0.320 0.000 1.260 33 Y CB -0.218 37.965 38.460 -0.461 0.000 1.369 33 Y HN 0.292 nan 8.280 nan 0.000 0.499 34 V N 1.682 121.050 119.914 -0.911 0.000 3.406 34 V HA -0.106 4.014 4.120 -0.000 0.000 0.263 34 V C 1.620 177.544 176.094 -0.284 0.000 1.172 34 V CA 1.521 63.414 62.300 -0.679 0.000 1.140 34 V CB -0.583 30.693 31.823 -0.911 0.000 0.784 34 V HN 0.464 nan 8.190 nan 0.000 0.467 35 D N 1.064 121.376 120.400 -0.145 0.000 2.312 35 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 35 D C 1.055 177.339 176.300 -0.026 0.000 0.964 35 D CA 0.733 54.723 54.000 -0.016 0.000 0.877 35 D CB 0.054 40.891 40.800 0.063 0.000 0.924 35 D HN 0.497 nan 8.370 nan 0.000 0.515 36 I N 1.006 121.546 120.570 -0.049 0.000 2.889 36 I HA 0.145 4.315 4.170 -0.000 0.000 0.315 36 I C 0.574 176.650 176.117 -0.069 0.000 1.207 36 I CA -0.333 60.945 61.300 -0.037 0.000 1.202 36 I CB 1.117 39.111 38.000 -0.011 0.000 1.693 36 I HN -0.101 nan 8.210 nan 0.000 0.538 37 V N 2.028 121.898 119.914 -0.074 0.000 3.887 37 V HA -0.099 4.021 4.120 -0.000 0.000 0.171 37 V C 1.897 177.959 176.094 -0.052 0.000 1.450 37 V CA 0.718 62.975 62.300 -0.072 0.000 1.106 37 V CB 0.188 31.951 31.823 -0.100 0.000 1.124 37 V HN 0.571 nan 8.190 nan 0.000 0.576 38 K N 0.973 121.342 120.400 -0.051 0.000 2.155 38 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 38 K C 1.645 178.237 176.600 -0.015 0.000 1.052 38 K CA 2.074 58.343 56.287 -0.029 0.000 0.948 38 K CB -0.664 31.824 32.500 -0.021 0.000 0.728 38 K HN 0.650 nan 8.250 nan 0.000 0.448 39 T N -1.300 113.247 114.554 -0.012 0.000 2.896 39 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 39 T C 1.327 176.023 174.700 -0.007 0.000 1.050 39 T CA 0.517 62.615 62.100 -0.004 0.000 1.140 39 T CB -0.247 68.623 68.868 0.003 0.000 0.877 39 T HN 0.068 nan 8.240 nan 0.000 0.457 40 S N 1.683 117.375 115.700 -0.013 0.000 4.183 40 S HA 0.512 4.982 4.470 -0.000 0.000 0.195 40 S C 0.716 175.307 174.600 -0.016 0.000 1.421 40 S CA -0.190 58.002 58.200 -0.014 0.000 0.920 40 S CB -0.249 62.941 63.200 -0.018 0.000 1.525 40 S HN 0.553 nan 8.310 nan 0.000 0.447 41 S N 0.686 116.379 115.700 -0.012 0.000 4.257 41 S HA 0.438 4.908 4.470 -0.000 0.000 0.208 41 S C 1.169 175.765 174.600 -0.007 0.000 1.152 41 S CA 0.823 59.016 58.200 -0.012 0.000 1.110 41 S CB -0.118 63.074 63.200 -0.015 0.000 1.434 41 S HN 0.784 nan 8.310 nan 0.000 0.509 42 G N 1.605 110.402 108.800 -0.005 0.000 2.480 42 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.193 42 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.193 42 G C -0.187 174.713 174.900 0.000 0.000 1.004 42 G CA 0.112 45.211 45.100 -0.002 0.000 0.696 42 G HN 0.624 nan 8.290 nan 0.000 0.478 43 N N 1.630 120.330 118.700 -0.001 0.000 2.452 43 N HA 0.408 5.148 4.740 -0.000 0.000 0.266 43 N C -0.290 175.224 175.510 0.006 0.000 1.209 43 N CA 0.195 53.246 53.050 0.002 0.000 0.929 43 N CB 1.119 39.605 38.487 -0.002 0.000 1.063 43 N HN 0.453 nan 8.380 nan 0.000 0.472 44 E N 3.849 124.054 120.200 0.009 0.000 2.156 44 E HA 0.330 4.680 4.350 -0.000 0.000 0.279 44 E C -1.039 175.571 176.600 0.017 0.000 0.965 44 E CA -0.240 56.168 56.400 0.014 0.000 0.789 44 E CB 0.494 30.201 29.700 0.013 0.000 1.098 44 E HN 0.504 nan 8.360 nan 0.000 0.397 45 M N 7.081 126.695 119.600 0.023 0.000 2.142 45 M HA 0.392 4.872 4.480 -0.000 0.000 0.299 45 M C -2.273 174.048 176.300 0.036 0.000 0.960 45 M CA -2.087 53.230 55.300 0.028 0.000 0.920 45 M CB 2.035 34.653 32.600 0.031 0.000 1.541 45 M HN 0.390 nan 8.290 nan 0.000 0.429 46 P HA 0.306 nan 4.420 nan 0.000 0.277 46 P C -2.484 174.844 177.300 0.045 0.000 1.271 46 P CA -1.178 61.943 63.100 0.035 0.000 0.795 46 P CB 0.019 31.735 31.700 0.027 0.000 1.101 47 P HA -0.090 nan 4.420 nan 0.000 0.228 47 P C 1.413 178.755 177.300 0.070 0.000 1.151 47 P CA 1.403 64.537 63.100 0.057 0.000 0.770 47 P CB 0.107 31.827 31.700 0.034 0.000 0.786 48 Q N -1.039 118.795 119.800 0.057 0.000 2.061 48 Q HA -0.086 4.254 4.340 -0.000 0.000 0.195 48 Q C 1.900 177.945 176.000 0.075 0.000 0.967 48 Q CA 1.318 57.158 55.803 0.061 0.000 0.829 48 Q CB -1.024 27.741 28.738 0.044 0.000 0.900 48 Q HN 0.123 nan 8.270 nan 0.000 0.450 49 D N -0.109 120.328 120.400 0.061 0.000 2.219 49 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 49 D C 1.569 177.907 176.300 0.063 0.000 0.970 49 D CA 0.974 55.007 54.000 0.055 0.000 0.851 49 D CB -0.033 40.791 40.800 0.041 0.000 0.943 49 D HN 0.233 nan 8.370 nan 0.000 0.488 50 A N 1.263 124.131 122.820 0.080 0.000 1.903 50 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 50 A C 0.610 178.245 177.584 0.085 0.000 1.191 50 A CA 1.729 53.819 52.037 0.087 0.000 0.638 50 A CB -1.020 18.049 19.000 0.116 0.000 0.823 50 A HN 0.572 nan 8.150 nan 0.000 0.451 51 E N -1.625 118.638 120.200 0.105 0.000 1.357 51 E HA -0.062 4.288 4.350 -0.000 0.000 0.313 51 E C 0.197 176.791 176.600 -0.010 0.000 1.457 51 E CA 0.218 56.628 56.400 0.016 0.000 1.143 51 E CB -1.694 28.010 29.700 0.006 0.000 0.669 51 E HN 0.693 nan 8.360 nan 0.000 0.334 52 G N 3.883 112.607 108.800 -0.127 0.000 4.928 52 G HA2 0.372 4.332 3.960 -0.000 0.000 0.321 52 G HA3 0.372 4.332 3.960 -0.000 0.000 0.321 52 G C 0.187 174.910 174.900 -0.295 0.000 1.455 52 G CA -0.082 45.033 45.100 0.025 0.000 1.081 52 G HN 0.856 nan 8.290 nan 0.000 0.569 53 W N -1.622 119.217 121.300 -0.768 0.000 2.633 53 W HA 0.146 4.806 4.660 0.000 0.000 0.150 53 W C 0.632 176.896 176.519 -0.426 0.000 0.754 53 W CA -0.229 56.783 57.345 -0.555 0.000 1.141 53 W CB -0.419 28.915 29.460 -0.210 0.000 0.585 53 W HN 0.155 nan 8.180 nan 0.000 0.778 54 F N 3.330 122.713 119.950 -0.945 0.000 2.451 54 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 54 F C 2.523 178.081 175.800 -0.403 0.000 1.101 54 F CA 2.169 59.676 58.000 -0.821 0.000 1.436 54 F CB -0.161 38.138 39.000 -1.168 0.000 1.074 54 F HN -0.058 nan 8.300 nan 0.000 0.553 55 Y N -1.055 119.192 120.300 -0.089 0.000 2.243 55 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 55 Y C 2.289 178.078 175.900 -0.185 0.000 1.124 55 Y CA 1.144 59.160 58.100 -0.141 0.000 1.159 55 Y CB -1.218 37.174 38.460 -0.113 0.000 1.008 55 Y HN -0.158 nan 8.280 nan 0.000 0.527 56 K N 0.830 121.242 120.400 0.020 0.000 2.137 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 56 K C 2.178 178.738 176.600 -0.066 0.000 1.052 56 K CA 0.767 57.075 56.287 0.035 0.000 0.961 56 K CB -0.056 32.483 32.500 0.065 0.000 0.741 56 K HN 0.233 nan 8.250 nan 0.000 0.452 57 R N 0.542 120.984 120.500 -0.096 0.000 2.115 57 R HA 0.073 4.413 4.340 -0.000 0.000 0.226 57 R C 1.979 178.154 176.300 -0.209 0.000 1.100 57 R CA 1.399 57.441 56.100 -0.097 0.000 0.980 57 R CB -0.392 29.913 30.300 0.008 0.000 0.875 57 R HN 0.219 nan 8.270 nan 0.000 0.445 58 A N -0.092 122.534 122.820 -0.324 0.000 1.969 58 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 58 A C 2.237 179.645 177.584 -0.293 0.000 1.169 58 A CA 1.445 53.264 52.037 -0.364 0.000 0.635 58 A CB -0.724 18.019 19.000 -0.429 0.000 0.810 58 A HN 0.409 nan 8.150 nan 0.000 0.445 59 A N -0.493 122.125 122.820 -0.336 0.000 1.930 59 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 59 A C 2.415 179.970 177.584 -0.048 0.000 1.175 59 A CA 1.892 53.732 52.037 -0.329 0.000 0.627 59 A CB -0.679 18.093 19.000 -0.380 0.000 0.815 59 A HN 0.438 nan 8.150 nan 0.000 0.443 60 S N -0.330 115.294 115.700 -0.127 0.000 2.345 60 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 60 S C 1.904 176.159 174.600 -0.575 0.000 1.031 60 S CA 1.418 59.478 58.200 -0.233 0.000 0.996 60 S CB -0.519 62.577 63.200 -0.173 0.000 0.882 60 S HN 0.321 nan 8.310 nan 0.000 0.445 61 V N 2.088 121.779 119.914 -0.371 0.000 2.343 61 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 61 V C 2.622 178.643 176.094 -0.121 0.000 1.051 61 V CA 1.741 63.874 62.300 -0.278 0.000 1.036 61 V CB -1.137 30.603 31.823 -0.137 0.000 0.654 61 V HN 0.545 nan 8.190 nan 0.000 0.451 62 A N -0.278 122.532 122.820 -0.016 0.000 1.969 62 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 62 A C 2.400 180.112 177.584 0.213 0.000 1.169 62 A CA 1.667 53.788 52.037 0.140 0.000 0.635 62 A CB -0.535 18.625 19.000 0.268 0.000 0.810 62 A HN 0.478 nan 8.150 nan 0.000 0.445 63 R N -0.688 119.938 120.500 0.211 0.000 2.096 63 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 63 R C 1.656 178.142 176.300 0.310 0.000 1.127 63 R CA 1.712 57.974 56.100 0.269 0.000 0.968 63 R CB -0.421 30.072 30.300 0.322 0.000 0.861 63 R HN 0.799 nan 8.270 nan 0.000 0.440 64 H N -0.653 118.514 119.070 0.160 0.000 2.546 64 H HA 0.015 4.571 4.556 -0.000 0.000 0.277 64 H C 1.559 176.954 175.328 0.112 0.000 1.004 64 H CA 0.711 56.832 56.048 0.121 0.000 1.231 64 H CB 0.185 30.002 29.762 0.091 0.000 1.382 64 H HN 0.277 nan 8.280 nan 0.000 0.580 65 I N -0.585 120.125 120.570 0.233 0.000 3.728 65 I HA -0.120 4.050 4.170 -0.000 0.000 0.307 65 I C 1.561 177.761 176.117 0.139 0.000 1.276 65 I CA 0.383 61.776 61.300 0.155 0.000 1.285 65 I CB -0.032 38.043 38.000 0.125 0.000 1.038 65 I HN 0.206 nan 8.210 nan 0.000 0.445 66 Y N 1.520 121.863 120.300 0.072 0.000 2.301 66 Y HA 0.052 4.601 4.550 -0.000 0.000 0.295 66 Y C 2.471 178.388 175.900 0.028 0.000 1.119 66 Y CA 1.365 59.482 58.100 0.029 0.000 1.162 66 Y CB 0.138 38.594 38.460 -0.007 0.000 1.046 66 Y HN -0.027 nan 8.280 nan 0.000 0.538 67 M N -1.146 118.574 119.600 0.200 0.000 2.419 67 M HA -0.053 4.426 4.480 -0.000 0.000 0.264 67 M C 2.025 178.357 176.300 0.053 0.000 1.082 67 M CA 1.462 56.837 55.300 0.126 0.000 1.119 67 M CB 0.204 32.889 32.600 0.142 0.000 1.398 67 M HN 0.109 nan 8.290 nan 0.000 0.453 68 R N -0.756 119.778 120.500 0.055 0.000 2.437 68 R HA 0.069 4.409 4.340 -0.000 0.000 0.184 68 R C 1.178 177.485 176.300 0.013 0.000 0.850 68 R CA 0.656 56.779 56.100 0.038 0.000 1.073 68 R CB 0.704 31.047 30.300 0.072 0.000 1.336 68 R HN 0.062 nan 8.270 nan 0.000 0.640 69 K N -0.223 120.193 120.400 0.025 0.000 3.300 69 K HA -0.256 4.064 4.320 -0.000 0.000 0.378 69 K C -0.334 176.270 176.600 0.006 0.000 0.579 69 K CA 1.770 58.056 56.287 -0.001 0.000 1.666 69 K CB -1.268 31.194 32.500 -0.063 0.000 1.092 69 K HN 0.346 nan 8.250 nan 0.000 0.451 70 Q N 1.525 121.328 119.800 0.005 0.000 2.584 70 Q HA 0.417 4.757 4.340 -0.000 0.000 0.218 70 Q C 0.752 176.759 176.000 0.011 0.000 1.079 70 Q CA -0.100 55.701 55.803 -0.002 0.000 1.008 70 Q CB 0.341 29.066 28.738 -0.021 0.000 1.267 70 Q HN 0.255 nan 8.270 nan 0.000 0.586 71 V N -2.869 117.045 119.914 0.000 0.000 3.566 71 V HA 0.645 4.765 4.120 -0.000 0.000 0.301 71 V C 0.729 176.833 176.094 0.017 0.000 1.105 71 V CA -0.065 62.239 62.300 0.007 0.000 1.142 71 V CB -0.609 31.212 31.823 -0.003 0.000 1.107 71 V HN 1.492 nan 8.190 nan 0.000 0.481 72 G N 0.327 109.139 108.800 0.019 0.000 3.225 72 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 72 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 72 G C -0.388 174.532 174.900 0.033 0.000 1.105 72 G CA -0.304 44.809 45.100 0.022 0.000 0.831 72 G HN 1.364 nan 8.290 nan 0.000 0.578 73 V N 2.726 122.656 119.914 0.026 0.000 2.488 73 V HA 0.065 4.185 4.120 -0.000 0.000 0.246 73 V C 3.034 179.146 176.094 0.030 0.000 1.046 73 V CA 3.014 65.332 62.300 0.030 0.000 1.053 73 V CB -0.743 31.095 31.823 0.025 0.000 0.679 73 V HN 1.335 nan 8.190 nan 0.000 0.458 74 G N 0.009 108.819 108.800 0.017 0.000 2.422 74 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 74 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 74 G C 1.345 176.266 174.900 0.035 0.000 1.146 74 G CA 0.361 45.467 45.100 0.011 0.000 0.769 74 G HN 0.489 nan 8.290 nan 0.000 0.547 75 K N -0.067 120.365 120.400 0.053 0.000 2.627 75 K HA 0.380 4.700 4.320 -0.000 0.000 0.212 75 K C 0.441 177.103 176.600 0.102 0.000 1.041 75 K CA -0.056 56.288 56.287 0.095 0.000 1.205 75 K CB 0.148 32.710 32.500 0.103 0.000 0.936 75 K HN 0.289 nan 8.250 nan 0.000 0.489 76 L N -1.146 120.129 121.223 0.087 0.000 3.520 76 L HA 0.121 4.461 4.340 -0.000 0.000 0.323 76 L C 1.181 178.105 176.870 0.091 0.000 1.246 76 L CA -0.011 54.895 54.840 0.109 0.000 1.085 76 L CB 0.287 42.401 42.059 0.092 0.000 1.477 76 L HN 0.122 nan 8.230 nan 0.000 0.624 77 N N 0.811 119.550 118.700 0.066 0.000 2.319 77 N HA -0.074 4.666 4.740 -0.000 0.000 0.189 77 N C 1.747 177.286 175.510 0.048 0.000 1.042 77 N CA 1.042 54.122 53.050 0.051 0.000 0.879 77 N CB 0.338 38.844 38.487 0.032 0.000 1.052 77 N HN 0.178 nan 8.380 nan 0.000 0.446 78 K N 0.038 120.458 120.400 0.034 0.000 2.244 78 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 78 K C 1.665 178.263 176.600 -0.003 0.000 1.052 78 K CA 0.182 56.479 56.287 0.015 0.000 0.980 78 K CB 0.009 32.509 32.500 0.000 0.000 0.838 78 K HN 0.032 nan 8.250 nan 0.000 0.481 79 L N 1.014 122.196 121.223 -0.069 0.000 1.948 79 L HA -0.144 4.195 4.340 -0.000 0.000 0.212 79 L C 2.428 179.308 176.870 0.016 0.000 1.074 79 L CA 2.205 56.995 54.840 -0.083 0.000 0.753 79 L CB -1.205 40.721 42.059 -0.223 0.000 0.888 79 L HN 0.369 nan 8.230 nan 0.000 0.432 80 Y N -3.530 116.762 120.300 -0.014 0.000 3.011 80 Y HA 0.494 5.044 4.550 -0.000 0.000 0.231 80 Y C 2.074 177.962 175.900 -0.020 0.000 0.983 80 Y CA 0.265 58.357 58.100 -0.014 0.000 1.429 80 Y CB -0.934 37.519 38.460 -0.012 0.000 1.491 80 Y HN -0.088 nan 8.280 nan 0.000 0.444 81 G N 0.625 109.529 108.800 0.174 0.000 2.641 81 G HA2 0.201 4.161 3.960 -0.000 0.000 0.211 81 G HA3 0.201 4.161 3.960 -0.000 0.000 0.211 81 G C 0.975 175.878 174.900 0.005 0.000 1.190 81 G CA 0.170 45.335 45.100 0.109 0.000 0.842 81 G HN 0.583 nan 8.290 nan 0.000 0.585 82 G N 0.805 109.569 108.800 -0.061 0.000 2.563 82 G HA2 0.455 4.415 3.960 -0.000 0.000 0.295 82 G HA3 0.455 4.415 3.960 -0.000 0.000 0.295 82 G C 0.340 175.211 174.900 -0.049 0.000 0.874 82 G CA 0.535 45.600 45.100 -0.058 0.000 1.642 82 G HN 0.713 nan 8.290 nan 0.000 0.483 83 A N 3.112 125.916 122.820 -0.027 0.000 2.749 83 A HA 0.316 4.636 4.320 -0.000 0.000 0.299 83 A C 1.670 179.245 177.584 -0.014 0.000 1.105 83 A CA -0.270 51.754 52.037 -0.021 0.000 0.987 83 A CB 0.030 19.020 19.000 -0.016 0.000 1.180 83 A HN 0.707 nan 8.150 nan 0.000 0.528 84 K N -0.790 119.601 120.400 -0.014 0.000 2.217 84 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 84 K C 0.857 177.451 176.600 -0.011 0.000 1.051 84 K CA 1.114 57.395 56.287 -0.009 0.000 0.952 84 K CB -0.167 32.329 32.500 -0.007 0.000 0.736 84 K HN 0.264 nan 8.250 nan 0.000 0.453 85 S N 1.245 116.936 115.700 -0.016 0.000 2.455 85 S HA 0.135 4.605 4.470 -0.000 0.000 0.278 85 S C 0.536 175.128 174.600 -0.014 0.000 1.216 85 S CA 0.036 58.227 58.200 -0.015 0.000 1.055 85 S CB 0.256 63.445 63.200 -0.018 0.000 0.939 85 S HN 0.689 nan 8.310 nan 0.000 0.494 86 R N 2.772 123.265 120.500 -0.012 0.000 3.177 86 R HA -0.129 4.211 4.340 -0.000 0.000 0.315 86 R C 0.337 176.630 176.300 -0.012 0.000 0.603 86 R CA 1.166 57.258 56.100 -0.013 0.000 1.571 86 R CB -2.107 28.184 30.300 -0.014 0.000 1.574 86 R HN 1.700 nan 8.270 nan 0.000 0.440 87 G N 0.494 109.288 108.800 -0.010 0.000 2.196 87 G HA2 0.349 4.309 3.960 -0.000 0.000 0.215 87 G HA3 0.349 4.309 3.960 -0.000 0.000 0.215 87 G C -1.157 173.739 174.900 -0.007 0.000 1.640 87 G CA -0.140 44.955 45.100 -0.008 0.000 0.946 87 G HN 0.541 nan 8.290 nan 0.000 0.710 88 V N 2.457 122.369 119.914 -0.003 0.000 2.863 88 V HA 0.930 5.050 4.120 -0.000 0.000 0.307 88 V C 0.853 176.945 176.094 -0.004 0.000 1.061 88 V CA -0.208 62.088 62.300 -0.006 0.000 1.024 88 V CB 1.597 33.420 31.823 0.000 0.000 1.049 88 V HN 1.241 nan 8.190 nan 0.000 0.471 89 R N 2.330 122.818 120.500 -0.020 0.000 2.490 89 R HA 0.328 4.668 4.340 -0.000 0.000 0.410 89 R C -2.578 173.685 176.300 -0.061 0.000 0.876 89 R CA -0.432 55.657 56.100 -0.018 0.000 1.061 89 R CB -0.538 29.755 30.300 -0.012 0.000 1.553 89 R HN 0.491 nan 8.270 nan 0.000 0.593 90 P HA -0.021 nan 4.420 nan 0.000 0.212 90 P C 0.482 177.545 177.300 -0.395 0.000 1.179 90 P CA 1.113 64.010 63.100 -0.338 0.000 0.898 90 P CB 0.011 31.371 31.700 -0.567 0.000 0.775 91 Y N 0.290 120.598 120.300 0.014 0.000 2.301 91 Y HA 0.069 4.619 4.550 -0.000 0.000 0.295 91 Y C 1.333 177.242 175.900 0.014 0.000 1.119 91 Y CA 0.164 58.271 58.100 0.011 0.000 1.162 91 Y CB -1.084 37.384 38.460 0.013 0.000 1.046 91 Y HN -0.096 nan 8.280 nan 0.000 0.538 92 K N 0.258 120.762 120.400 0.173 0.000 2.230 92 K HA -0.007 4.313 4.320 -0.000 0.000 0.253 92 K C -0.052 176.614 176.600 0.111 0.000 1.008 92 K CA -0.437 55.931 56.287 0.135 0.000 0.910 92 K CB 0.147 32.718 32.500 0.119 0.000 0.994 92 K HN 0.066 nan 8.250 nan 0.000 0.495 93 H N 2.389 121.479 119.070 0.034 0.000 2.964 93 H HA -0.006 4.550 4.556 -0.000 0.000 0.328 93 H C 0.188 175.519 175.328 0.006 0.000 1.030 93 H CA -0.396 55.664 56.048 0.020 0.000 1.445 93 H CB 0.461 30.232 29.762 0.016 0.000 1.449 93 H HN 0.683 nan 8.280 nan 0.000 0.581 94 I N 2.552 123.132 120.570 0.016 0.000 2.696 94 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 94 I C 0.164 176.356 176.117 0.125 0.000 1.129 94 I CA -0.477 60.844 61.300 0.035 0.000 1.410 94 I CB 0.369 38.340 38.000 -0.047 0.000 1.399 94 I HN 0.637 nan 8.210 nan 0.000 0.579 95 D N 5.192 125.623 120.400 0.051 0.000 2.466 95 D HA 0.553 5.193 4.640 -0.000 0.000 0.271 95 D C 1.355 177.638 176.300 -0.029 0.000 1.193 95 D CA 0.032 54.044 54.000 0.019 0.000 1.103 95 D CB 0.027 40.828 40.800 0.002 0.000 1.184 95 D HN 0.531 nan 8.370 nan 0.000 0.593 96 A N -0.104 122.676 122.820 -0.067 0.000 1.883 96 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 96 A C 2.196 179.734 177.584 -0.076 0.000 1.186 96 A CA 3.041 55.007 52.037 -0.117 0.000 0.624 96 A CB -1.564 17.371 19.000 -0.108 0.000 0.822 96 A HN 0.557 nan 8.150 nan 0.000 0.444 97 S N -0.603 115.078 115.700 -0.032 0.000 2.406 97 S HA 0.072 4.542 4.470 -0.000 0.000 0.228 97 S C 1.991 176.607 174.600 0.026 0.000 1.020 97 S CA 1.238 59.439 58.200 0.001 0.000 0.965 97 S CB -1.007 62.193 63.200 0.000 0.000 0.798 97 S HN 0.690 nan 8.310 nan 0.000 0.488 98 G N 1.553 110.362 108.800 0.014 0.000 2.453 98 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 98 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 98 G C 1.568 176.503 174.900 0.057 0.000 1.201 98 G CA 0.923 46.037 45.100 0.023 0.000 0.784 98 G HN 0.590 nan 8.290 nan 0.000 0.545 99 S N 0.368 116.099 115.700 0.053 0.000 2.515 99 S HA 0.082 4.552 4.470 -0.000 0.000 0.231 99 S C 2.144 176.923 174.600 0.298 0.000 0.987 99 S CA 0.258 58.528 58.200 0.117 0.000 0.936 99 S CB -0.093 63.114 63.200 0.011 0.000 0.766 99 S HN 0.365 nan 8.310 nan 0.000 0.528 100 I N 1.567 122.307 120.570 0.284 0.000 2.162 100 I HA -0.146 4.024 4.170 -0.000 0.000 0.238 100 I C 2.324 178.615 176.117 0.290 0.000 1.076 100 I CA 1.145 62.705 61.300 0.432 0.000 1.353 100 I CB -0.214 37.978 38.000 0.321 0.000 1.063 100 I HN 0.228 nan 8.210 nan 0.000 0.408 101 N N 0.389 119.184 118.700 0.159 0.000 2.416 101 N HA -0.034 4.706 4.740 -0.000 0.000 0.177 101 N C 1.855 177.412 175.510 0.078 0.000 1.036 101 N CA 0.569 53.671 53.050 0.086 0.000 0.901 101 N CB 0.147 38.669 38.487 0.058 0.000 0.976 101 N HN 0.095 nan 8.380 nan 0.000 0.444 102 R N -0.035 120.525 120.500 0.100 0.000 2.115 102 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 102 R C 1.743 178.113 176.300 0.117 0.000 1.111 102 R CA 0.717 56.870 56.100 0.088 0.000 0.976 102 R CB -0.037 30.308 30.300 0.075 0.000 0.870 102 R HN 0.085 nan 8.270 nan 0.000 0.445 103 K N 0.936 121.448 120.400 0.186 0.000 2.062 103 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 103 K C 1.986 178.739 176.600 0.254 0.000 1.051 103 K CA 0.802 57.237 56.287 0.246 0.000 0.941 103 K CB -0.325 32.390 32.500 0.358 0.000 0.719 103 K HN 0.045 nan 8.250 nan 0.000 0.440 104 V N 1.284 121.259 119.914 0.102 0.000 2.358 104 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 104 V C 2.179 178.225 176.094 -0.080 0.000 1.047 104 V CA 1.399 63.569 62.300 -0.217 0.000 1.035 104 V CB -0.091 31.408 31.823 -0.540 0.000 0.658 104 V HN 0.239 nan 8.190 nan 0.000 0.452 105 L N -0.517 120.699 121.223 -0.011 0.000 2.418 105 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 105 L C 2.445 179.340 176.870 0.042 0.000 1.125 105 L CA 1.202 56.049 54.840 0.012 0.000 0.835 105 L CB -0.379 41.692 42.059 0.020 0.000 0.953 105 L HN 0.426 nan 8.230 nan 0.000 0.454 106 Q N 0.415 120.255 119.800 0.066 0.000 2.083 106 Q HA -0.178 4.162 4.340 -0.000 0.000 0.198 106 Q C 2.282 178.329 176.000 0.078 0.000 0.969 106 Q CA 1.593 57.439 55.803 0.071 0.000 0.838 106 Q CB 0.027 28.814 28.738 0.082 0.000 0.900 106 Q HN 0.496 nan 8.270 nan 0.000 0.436 107 A N 0.583 123.474 122.820 0.118 0.000 1.929 107 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 107 A C 1.992 179.634 177.584 0.096 0.000 1.176 107 A CA 0.765 52.881 52.037 0.131 0.000 0.628 107 A CB -0.490 18.678 19.000 0.280 0.000 0.816 107 A HN 0.426 nan 8.150 nan 0.000 0.444 108 L N -0.751 120.516 121.223 0.072 0.000 2.201 108 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 108 L C 2.512 179.418 176.870 0.060 0.000 1.105 108 L CA 1.465 56.340 54.840 0.058 0.000 0.775 108 L CB -0.304 41.775 42.059 0.034 0.000 0.913 108 L HN 0.568 nan 8.230 nan 0.000 0.440 109 E N 0.295 120.527 120.200 0.054 0.000 2.152 109 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 109 E C 1.647 178.274 176.600 0.045 0.000 0.983 109 E CA 0.675 57.104 56.400 0.048 0.000 0.818 109 E CB 0.313 30.038 29.700 0.042 0.000 0.758 109 E HN 0.239 nan 8.360 nan 0.000 0.467 110 K N 0.250 120.678 120.400 0.046 0.000 2.486 110 K HA -0.000 4.320 4.320 -0.000 0.000 0.194 110 K C 1.783 178.406 176.600 0.039 0.000 1.033 110 K CA 0.397 56.706 56.287 0.038 0.000 1.004 110 K CB 0.171 32.691 32.500 0.032 0.000 0.798 110 K HN 0.359 nan 8.250 nan 0.000 0.495 111 I N -0.738 119.862 120.570 0.051 0.000 2.364 111 I HA 0.006 4.176 4.170 -0.000 0.000 0.241 111 I C 1.167 177.319 176.117 0.057 0.000 1.082 111 I CA 0.936 62.271 61.300 0.058 0.000 1.401 111 I CB 0.040 38.088 38.000 0.079 0.000 1.126 111 I HN 0.239 nan 8.210 nan 0.000 0.429 112 G N 0.566 109.401 108.800 0.059 0.000 2.157 112 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.118 112 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.118 112 G C 0.540 175.480 174.900 0.065 0.000 1.032 112 G CA -0.237 44.896 45.100 0.055 0.000 0.697 112 G HN 0.238 nan 8.290 nan 0.000 0.495 113 I N -0.120 120.497 120.570 0.078 0.000 2.385 113 I HA 0.091 4.261 4.170 -0.000 0.000 0.244 113 I C 1.491 177.657 176.117 0.082 0.000 1.089 113 I CA 1.471 62.828 61.300 0.095 0.000 1.410 113 I CB 0.049 38.124 38.000 0.125 0.000 1.117 113 I HN 0.223 nan 8.210 nan 0.000 0.429 114 V N -0.192 119.763 119.914 0.069 0.000 2.630 114 V HA 0.514 4.634 4.120 -0.000 0.000 0.305 114 V C -0.345 175.776 176.094 0.046 0.000 1.046 114 V CA -0.616 61.719 62.300 0.058 0.000 0.934 114 V CB 1.712 33.567 31.823 0.054 0.000 1.003 114 V HN 0.259 nan 8.190 nan 0.000 0.451 115 E N 4.242 124.466 120.200 0.039 0.000 2.355 115 E HA 0.541 4.891 4.350 -0.000 0.000 0.261 115 E C -1.370 175.247 176.600 0.027 0.000 0.943 115 E CA -1.241 55.178 56.400 0.031 0.000 0.806 115 E CB 2.642 32.358 29.700 0.027 0.000 1.286 115 E HN 0.877 nan 8.360 nan 0.000 0.424 116 I N 1.863 122.447 120.570 0.023 0.000 2.336 116 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 116 I C -0.350 175.775 176.117 0.015 0.000 0.991 116 I CA -0.283 61.028 61.300 0.019 0.000 1.227 116 I CB 0.967 38.979 38.000 0.019 0.000 1.366 116 I HN 0.638 nan 8.210 nan 0.000 0.466 117 S N 7.507 123.214 115.700 0.012 0.000 2.617 117 S HA 0.560 5.030 4.470 -0.000 0.000 0.283 117 S C -1.865 172.738 174.600 0.005 0.000 1.189 117 S CA -1.173 57.031 58.200 0.007 0.000 1.036 117 S CB 1.376 64.578 63.200 0.003 0.000 1.014 117 S HN 0.578 nan 8.310 nan 0.000 0.522 118 P HA 0.087 nan 4.420 nan 0.000 0.249 118 P C 0.251 177.551 177.300 0.001 0.000 1.229 118 P CA 0.463 63.565 63.100 0.003 0.000 0.788 118 P CB -0.193 31.508 31.700 0.002 0.000 1.072 119 K N -0.401 119.998 120.400 -0.001 0.000 2.811 119 K HA 0.494 4.814 4.320 -0.000 0.000 0.217 119 K C 0.791 177.389 176.600 -0.003 0.000 1.115 119 K CA 0.025 56.310 56.287 -0.004 0.000 1.179 119 K CB -0.220 32.275 32.500 -0.009 0.000 0.994 119 K HN 0.040 nan 8.250 nan 0.000 0.464 120 G N -0.415 108.386 108.800 0.001 0.000 3.736 120 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.196 120 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.196 120 G C 0.291 175.195 174.900 0.006 0.000 1.811 120 G CA -0.274 44.827 45.100 0.003 0.000 1.175 120 G HN 0.687 nan 8.290 nan 0.000 0.429 121 G N -0.184 108.621 108.800 0.008 0.000 2.827 121 G HA2 0.551 4.511 3.960 -0.000 0.000 0.202 121 G HA3 0.551 4.511 3.960 -0.000 0.000 0.202 121 G C -1.165 173.745 174.900 0.016 0.000 1.185 121 G CA -0.379 44.728 45.100 0.013 0.000 0.920 121 G HN 0.435 nan 8.290 nan 0.000 0.550 122 R N 0.227 120.740 120.500 0.022 0.000 2.531 122 R HA 0.744 5.084 4.340 -0.000 0.000 0.273 122 R C -0.105 176.210 176.300 0.025 0.000 1.070 122 R CA -0.305 55.812 56.100 0.027 0.000 1.112 122 R CB 1.336 31.658 30.300 0.036 0.000 1.049 122 R HN 0.505 nan 8.270 nan 0.000 0.508 123 R N 0.092 120.608 120.500 0.026 0.000 3.150 123 R HA 0.606 4.946 4.340 -0.000 0.000 0.236 123 R C -0.705 175.618 176.300 0.038 0.000 1.469 123 R CA -0.839 55.275 56.100 0.023 0.000 1.045 123 R CB 1.135 31.441 30.300 0.010 0.000 1.481 123 R HN 0.633 nan 8.270 nan 0.000 0.506 124 I N 0.860 121.453 120.570 0.038 0.000 2.582 124 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 124 I C -0.586 175.560 176.117 0.048 0.000 1.066 124 I CA -0.243 61.093 61.300 0.060 0.000 1.053 124 I CB 1.816 39.873 38.000 0.095 0.000 1.241 124 I HN 0.872 nan 8.210 nan 0.000 0.421 125 S N 3.933 119.665 115.700 0.053 0.000 2.694 125 S HA 0.422 4.892 4.470 -0.000 0.000 0.286 125 S C 0.844 175.473 174.600 0.047 0.000 1.080 125 S CA 0.016 58.241 58.200 0.042 0.000 0.953 125 S CB 0.878 64.100 63.200 0.037 0.000 1.313 125 S HN 0.715 nan 8.310 nan 0.000 0.555 126 E N 1.553 121.776 120.200 0.038 0.000 2.006 126 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 126 E C 1.621 178.243 176.600 0.037 0.000 0.993 126 E CA 1.745 58.165 56.400 0.034 0.000 0.808 126 E CB -0.904 28.811 29.700 0.026 0.000 0.764 126 E HN 0.626 nan 8.360 nan 0.000 0.449 127 N N 0.395 119.121 118.700 0.044 0.000 2.512 127 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 127 N C 1.624 177.171 175.510 0.062 0.000 1.073 127 N CA 1.060 54.140 53.050 0.050 0.000 0.911 127 N CB -0.206 38.317 38.487 0.060 0.000 0.964 127 N HN 0.323 nan 8.380 nan 0.000 0.447 128 G N -0.077 108.766 108.800 0.072 0.000 2.434 128 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.214 128 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.214 128 G C 1.310 176.249 174.900 0.065 0.000 1.202 128 G CA 0.430 45.587 45.100 0.094 0.000 0.788 128 G HN 0.388 nan 8.290 nan 0.000 0.539 129 Q N -0.256 119.583 119.800 0.064 0.000 2.378 129 Q HA 0.130 4.470 4.340 -0.000 0.000 0.205 129 Q C 2.691 178.674 176.000 -0.029 0.000 0.954 129 Q CA 0.021 55.856 55.803 0.053 0.000 0.901 129 Q CB 0.065 28.899 28.738 0.160 0.000 0.981 129 Q HN 0.379 nan 8.270 nan 0.000 0.483 130 R N 0.619 121.105 120.500 -0.024 0.000 2.073 130 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 130 R C 1.461 177.687 176.300 -0.124 0.000 1.134 130 R CA 1.503 57.567 56.100 -0.060 0.000 0.952 130 R CB -0.144 30.136 30.300 -0.034 0.000 0.850 130 R HN 0.180 nan 8.270 nan 0.000 0.433 131 D N 0.029 120.363 120.400 -0.109 0.000 2.312 131 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 131 D C 1.461 177.511 176.300 -0.416 0.000 0.964 131 D CA 0.496 54.392 54.000 -0.174 0.000 0.877 131 D CB 0.292 41.131 40.800 0.064 0.000 0.924 131 D HN -0.024 nan 8.370 nan 0.000 0.515 132 L N 0.267 121.256 121.223 -0.390 0.000 2.051 132 L HA 0.018 4.358 4.340 -0.000 0.000 0.202 132 L C 1.693 178.407 176.870 -0.260 0.000 1.097 132 L CA 1.315 55.903 54.840 -0.421 0.000 0.762 132 L CB -0.419 41.441 42.059 -0.332 0.000 0.913 132 L HN -0.126 nan 8.230 nan 0.000 0.447 133 D N -1.194 119.028 120.400 -0.297 0.000 2.347 133 D HA -0.052 4.588 4.640 -0.000 0.000 0.213 133 D C 2.171 178.360 176.300 -0.185 0.000 0.985 133 D CA 0.341 54.157 54.000 -0.307 0.000 0.879 133 D CB -0.002 40.607 40.800 -0.317 0.000 0.919 133 D HN 0.143 nan 8.370 nan 0.000 0.526 134 R N 0.439 120.842 120.500 -0.161 0.000 2.115 134 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 134 R C 1.929 178.160 176.300 -0.115 0.000 1.100 134 R CA 0.606 56.625 56.100 -0.135 0.000 0.980 134 R CB 0.006 30.211 30.300 -0.159 0.000 0.875 134 R HN 0.144 nan 8.270 nan 0.000 0.445 135 I N 0.407 120.913 120.570 -0.106 0.000 2.617 135 I HA -0.085 4.085 4.170 -0.000 0.000 0.256 135 I C 2.377 178.545 176.117 0.085 0.000 1.167 135 I CA 0.745 62.025 61.300 -0.034 0.000 1.469 135 I CB -0.260 37.704 38.000 -0.061 0.000 1.098 135 I HN 0.201 nan 8.210 nan 0.000 0.436 136 A N 1.080 123.960 122.820 0.100 0.000 1.972 136 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 136 A C 2.547 180.117 177.584 -0.023 0.000 1.169 136 A CA 1.719 53.772 52.037 0.026 0.000 0.635 136 A CB -0.544 18.293 19.000 -0.273 0.000 0.810 136 A HN 0.414 nan 8.150 nan 0.000 0.446 137 A N -0.610 122.182 122.820 -0.047 0.000 1.898 137 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 137 A C 2.107 179.679 177.584 -0.020 0.000 1.181 137 A CA 1.540 53.551 52.037 -0.043 0.000 0.620 137 A CB -0.516 18.452 19.000 -0.053 0.000 0.819 137 A HN 0.625 nan 8.150 nan 0.000 0.442 138 Q N -0.817 118.975 119.800 -0.013 0.000 2.119 138 Q HA -0.107 4.232 4.340 -0.000 0.000 0.201 138 Q C 2.070 178.077 176.000 0.011 0.000 0.972 138 Q CA 1.855 57.655 55.803 -0.005 0.000 0.847 138 Q CB -0.327 28.405 28.738 -0.010 0.000 0.903 138 Q HN 0.664 nan 8.270 nan 0.000 0.433 139 T N 1.470 116.042 114.554 0.031 0.000 2.857 139 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 139 T C 1.614 176.332 174.700 0.030 0.000 1.048 139 T CA 0.487 62.614 62.100 0.044 0.000 1.139 139 T CB -0.047 68.875 68.868 0.090 0.000 0.874 139 T HN 0.170 nan 8.240 nan 0.000 0.455 140 L N 1.474 122.707 121.223 0.017 0.000 2.141 140 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 140 L C 2.060 178.931 176.870 0.002 0.000 1.094 140 L CA 1.860 56.702 54.840 0.004 0.000 0.763 140 L CB -0.694 41.357 42.059 -0.014 0.000 0.908 140 L HN 0.355 nan 8.230 nan 0.000 0.437 141 E N -0.337 119.863 120.200 0.000 0.000 2.204 141 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 141 E C 1.725 178.327 176.600 0.003 0.000 0.989 141 E CA 0.896 57.295 56.400 -0.001 0.000 0.824 141 E CB 0.123 29.820 29.700 -0.004 0.000 0.756 141 E HN 0.605 nan 8.360 nan 0.000 0.477 142 E N 0.459 120.664 120.200 0.008 0.000 2.299 142 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 142 E C 1.137 177.744 176.600 0.011 0.000 0.998 142 E CA 0.374 56.781 56.400 0.010 0.000 0.851 142 E CB 0.231 29.939 29.700 0.014 0.000 0.795 142 E HN 0.186 nan 8.360 nan 0.000 0.492 143 D N 0.953 121.360 120.400 0.012 0.000 2.162 143 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 143 D C 0.943 177.248 176.300 0.008 0.000 0.967 143 D CA 0.646 54.653 54.000 0.013 0.000 0.840 143 D CB 0.110 40.918 40.800 0.014 0.000 0.972 143 D HN 0.170 nan 8.370 nan 0.000 0.482 144 E N 0.000 120.203 120.200 0.005 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.402 56.400 0.003 0.000 0.976 144 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440