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 3fhm_1_C DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGMATF VKDLLDRKGR DVVTVGPDVS IGEAAGTLHA HKIGAVVVTD DATA SEQUENCE ADGVVLGIFT ERDLVKAVAG QGAASLQQSV SVAMTKNVVR CQHNSTTDQL DATA SEQUENCE MEIMTGGRFR HVPVEENGRL AGIISIGDVV KARI 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.356 175.510 -0.257 0.000 1.280 -5 N CA 0.000 52.987 53.050 -0.105 0.000 0.885 -5 N CB 0.000 38.545 38.487 0.097 0.000 1.341 -4 L N 1.152 122.049 121.223 -0.544 0.000 2.329 -4 L HA 0.862 5.203 4.340 0.001 0.000 0.279 -4 L C -0.575 175.806 176.870 -0.815 0.000 1.014 -4 L CA -1.014 53.535 54.840 -0.485 0.000 0.814 -4 L CB 1.229 43.110 42.059 -0.296 0.000 1.257 -4 L HN 0.583 nan 8.230 nan 0.000 0.424 -3 Y N 1.279 121.484 120.300 -0.158 0.000 2.570 -3 Y HA 0.618 5.168 4.550 0.001 0.000 0.345 -3 Y C -0.505 175.265 175.900 -0.217 0.000 1.014 -3 Y CA -0.768 57.249 58.100 -0.139 0.000 1.063 -3 Y CB 1.564 40.013 38.460 -0.019 0.000 1.272 -3 Y HN 0.261 nan 8.280 nan 0.000 0.477 -2 F N 0.720 120.805 119.950 0.225 0.000 2.399 -2 F HA 0.371 4.898 4.527 0.001 0.000 0.328 -2 F C 0.139 176.036 175.800 0.162 0.000 1.084 -2 F CA -0.966 57.123 58.000 0.148 0.000 1.053 -2 F CB 1.106 40.160 39.000 0.091 0.000 1.209 -2 F HN 0.369 nan 8.300 nan 0.000 0.502 -1 Q N 0.730 120.720 119.800 0.316 0.000 2.327 -1 Q HA 0.480 4.820 4.340 0.001 0.000 0.254 -1 Q C 0.666 176.774 176.000 0.179 0.000 0.952 -1 Q CA 0.062 55.990 55.803 0.209 0.000 0.884 -1 Q CB 1.033 29.858 28.738 0.145 0.000 1.224 -1 Q HN 1.002 nan 8.270 nan 0.000 0.422 0 G N 1.633 110.519 108.800 0.143 0.000 2.175 0 G HA2 -0.210 3.750 3.960 0.001 0.000 0.244 0 G HA3 -0.210 3.750 3.960 0.001 0.000 0.244 0 G C 0.144 175.103 174.900 0.098 0.000 0.982 0 G CA 0.115 45.276 45.100 0.102 0.000 0.641 0 G HN 0.512 nan 8.290 nan 0.000 0.527 1 M N -0.115 119.562 119.600 0.129 0.000 2.513 1 M HA 0.683 5.163 4.480 0.001 0.000 0.250 1 M C 0.783 177.138 176.300 0.091 0.000 1.145 1 M CA 0.063 55.427 55.300 0.107 0.000 0.948 1 M CB 1.122 33.808 32.600 0.143 0.000 1.405 1 M HN 0.599 nan 8.290 nan 0.000 0.546 2 A N 0.888 123.743 122.820 0.058 0.000 3.056 2 A HA 0.413 4.734 4.320 0.001 0.000 0.328 2 A C 0.692 178.255 177.584 -0.035 0.000 1.233 2 A CA -0.437 51.620 52.037 0.033 0.000 0.965 2 A CB -0.769 18.246 19.000 0.025 0.000 1.123 2 A HN 0.891 nan 8.150 nan 0.000 0.502 3 T N -2.547 111.947 114.554 -0.100 0.000 3.014 3 T HA 0.397 4.747 4.350 0.001 0.000 0.250 3 T C 0.098 174.413 174.700 -0.643 0.000 1.060 3 T CA 0.228 62.066 62.100 -0.436 0.000 1.040 3 T CB -0.305 68.087 68.868 -0.794 0.000 0.971 3 T HN 0.175 nan 8.240 nan 0.000 0.497 4 F N 0.089 119.957 119.950 -0.136 0.000 2.523 4 F HA 0.599 5.126 4.527 0.000 0.000 0.329 4 F C 1.371 177.138 175.800 -0.054 0.000 1.061 4 F CA -1.340 56.596 58.000 -0.107 0.000 0.967 4 F CB 1.623 40.576 39.000 -0.078 0.000 1.218 4 F HN -0.312 nan 8.300 nan 0.000 0.480 5 V N 1.340 121.355 119.914 0.169 0.000 2.332 5 V HA -0.258 3.862 4.120 0.001 0.000 0.248 5 V C 2.528 178.685 176.094 0.106 0.000 1.055 5 V CA 1.766 64.112 62.300 0.077 0.000 1.038 5 V CB -0.448 31.385 31.823 0.015 0.000 0.651 5 V HN 0.709 nan 8.190 nan 0.000 0.450 6 K N 0.169 120.675 120.400 0.176 0.000 2.089 6 K HA -0.258 4.063 4.320 0.001 0.000 0.210 6 K C 1.852 178.528 176.600 0.127 0.000 1.048 6 K CA 2.186 58.589 56.287 0.193 0.000 0.926 6 K CB -0.567 32.027 32.500 0.155 0.000 0.714 6 K HN 0.581 nan 8.250 nan 0.000 0.448 7 D N 0.679 121.156 120.400 0.127 0.000 2.144 7 D HA -0.162 4.479 4.640 0.001 0.000 0.199 7 D C 2.067 178.408 176.300 0.068 0.000 0.984 7 D CA 0.991 55.048 54.000 0.095 0.000 0.834 7 D CB -0.058 40.806 40.800 0.108 0.000 0.955 7 D HN 0.277 nan 8.370 nan 0.000 0.465 8 L N 0.528 121.787 121.223 0.060 0.000 2.109 8 L HA -0.061 4.279 4.340 0.001 0.000 0.207 8 L C 2.662 179.558 176.870 0.042 0.000 1.086 8 L CA 0.422 55.286 54.840 0.039 0.000 0.760 8 L CB -0.434 41.639 42.059 0.023 0.000 0.910 8 L HN 0.000 nan 8.230 nan 0.000 0.437 9 L N -0.050 121.205 121.223 0.055 0.000 2.083 9 L HA -0.223 4.117 4.340 0.001 0.000 0.209 9 L C 2.102 179.004 176.870 0.054 0.000 1.083 9 L CA 1.173 56.048 54.840 0.058 0.000 0.752 9 L CB -0.656 41.455 42.059 0.087 0.000 0.899 9 L HN 0.281 nan 8.230 nan 0.000 0.433 10 D N -0.434 119.999 120.400 0.055 0.000 2.219 10 D HA -0.175 4.465 4.640 0.001 0.000 0.205 10 D C 2.235 178.556 176.300 0.035 0.000 0.970 10 D CA 0.936 54.962 54.000 0.043 0.000 0.851 10 D CB -0.013 40.812 40.800 0.041 0.000 0.943 10 D HN 0.220 nan 8.370 nan 0.000 0.488 11 R N 0.540 121.061 120.500 0.035 0.000 2.112 11 R HA 0.032 4.372 4.340 0.001 0.000 0.216 11 R C 1.929 178.245 176.300 0.027 0.000 1.080 11 R CA 0.959 57.076 56.100 0.029 0.000 0.996 11 R CB 0.197 30.513 30.300 0.028 0.000 0.902 11 R HN 0.096 nan 8.270 nan 0.000 0.449 12 K N -0.993 119.425 120.400 0.029 0.000 2.287 12 K HA 0.209 4.530 4.320 0.001 0.000 0.199 12 K C -0.111 176.506 176.600 0.028 0.000 1.061 12 K CA 0.990 57.294 56.287 0.027 0.000 0.976 12 K CB 0.780 33.296 32.500 0.027 0.000 0.898 12 K HN 0.217 nan 8.250 nan 0.000 0.492 13 G N 0.762 109.581 108.800 0.031 0.000 2.317 13 G HA2 -0.031 3.930 3.960 0.001 0.000 0.445 13 G HA3 -0.031 3.930 3.960 0.001 0.000 0.445 13 G C -0.863 174.056 174.900 0.032 0.000 1.486 13 G CA -0.394 44.724 45.100 0.030 0.000 0.991 13 G HN 0.127 nan 8.290 nan 0.000 0.660 14 R N 0.108 120.627 120.500 0.032 0.000 2.265 14 R HA 0.158 4.498 4.340 0.001 0.000 0.194 14 R C 1.169 177.483 176.300 0.024 0.000 0.931 14 R CA 0.856 56.979 56.100 0.038 0.000 1.032 14 R CB 0.055 30.380 30.300 0.041 0.000 0.980 14 R HN 0.775 nan 8.270 nan 0.000 0.497 15 D N 0.268 120.677 120.400 0.015 0.000 2.399 15 D HA 0.018 4.659 4.640 0.001 0.000 0.241 15 D C -0.610 175.683 176.300 -0.012 0.000 1.133 15 D CA 0.064 54.065 54.000 0.001 0.000 0.890 15 D CB 1.437 42.238 40.800 0.001 0.000 1.201 15 D HN -0.165 nan 8.370 nan 0.000 0.432 16 V N 2.187 122.085 119.914 -0.027 0.000 2.588 16 V HA 0.177 4.298 4.120 0.001 0.000 0.304 16 V C 0.144 176.190 176.094 -0.080 0.000 1.042 16 V CA -1.071 61.203 62.300 -0.043 0.000 0.877 16 V CB 1.939 33.744 31.823 -0.030 0.000 0.996 16 V HN 0.496 nan 8.190 nan 0.000 0.425 17 V N 4.352 124.192 119.914 -0.122 0.000 2.406 17 V HA 0.537 4.658 4.120 0.001 0.000 0.272 17 V C 0.560 176.584 176.094 -0.116 0.000 1.043 17 V CA -0.065 62.123 62.300 -0.186 0.000 0.915 17 V CB 1.332 32.935 31.823 -0.366 0.000 0.988 17 V HN 1.072 nan 8.190 nan 0.000 0.466 18 T N 2.325 116.826 114.554 -0.089 0.000 2.908 18 T HA 0.830 5.181 4.350 0.001 0.000 0.290 18 T C -0.520 174.158 174.700 -0.037 0.000 1.034 18 T CA -0.684 61.385 62.100 -0.051 0.000 1.010 18 T CB 1.934 70.779 68.868 -0.038 0.000 1.068 18 T HN 0.735 nan 8.240 nan 0.000 0.481 19 V N -0.615 119.283 119.914 -0.027 0.000 2.919 19 V HA 0.983 5.103 4.120 0.001 0.000 0.316 19 V C 0.597 176.672 176.094 -0.032 0.000 1.077 19 V CA -0.734 61.550 62.300 -0.028 0.000 0.977 19 V CB 1.196 32.996 31.823 -0.038 0.000 1.039 19 V HN 1.301 nan 8.190 nan 0.000 0.441 20 G N 1.527 110.308 108.800 -0.033 0.000 2.606 20 G HA2 0.503 4.463 3.960 0.001 0.000 0.252 20 G HA3 0.503 4.463 3.960 0.001 0.000 0.252 20 G C -1.234 173.638 174.900 -0.047 0.000 1.206 20 G CA -0.726 44.354 45.100 -0.034 0.000 0.861 20 G HN 0.736 nan 8.290 nan 0.000 0.561 21 P HA -0.012 nan 4.420 nan 0.000 0.225 21 P C 0.531 177.795 177.300 -0.060 0.000 1.156 21 P CA 0.845 63.914 63.100 -0.052 0.000 0.787 21 P CB 0.513 32.191 31.700 -0.036 0.000 0.802 22 D N -0.365 120.004 120.400 -0.051 0.000 2.305 22 D HA 0.009 4.649 4.640 0.001 0.000 0.206 22 D C 0.808 177.074 176.300 -0.057 0.000 0.974 22 D CA 0.097 54.069 54.000 -0.048 0.000 0.871 22 D CB -0.165 40.615 40.800 -0.034 0.000 0.947 22 D HN -0.041 nan 8.370 nan 0.000 0.516 23 V N 2.113 121.989 119.914 -0.064 0.000 2.843 23 V HA -0.103 4.017 4.120 0.001 0.000 0.305 23 V C 0.906 176.936 176.094 -0.107 0.000 1.120 23 V CA 0.252 62.508 62.300 -0.075 0.000 1.254 23 V CB 0.816 32.595 31.823 -0.073 0.000 0.901 23 V HN 0.239 nan 8.190 nan 0.000 0.503 24 S N 5.457 121.100 115.700 -0.094 0.000 2.617 24 S HA 0.363 4.834 4.470 0.001 0.000 0.269 24 S C 1.046 175.549 174.600 -0.162 0.000 1.292 24 S CA -0.551 57.584 58.200 -0.108 0.000 1.010 24 S CB 0.917 64.078 63.200 -0.066 0.000 0.944 24 S HN 0.502 nan 8.310 nan 0.000 0.536 25 I N 2.057 122.516 120.570 -0.186 0.000 2.194 25 I HA -0.133 4.037 4.170 0.001 0.000 0.246 25 I C 2.719 178.774 176.117 -0.102 0.000 1.093 25 I CA 1.698 62.852 61.300 -0.243 0.000 1.355 25 I CB -1.035 36.880 38.000 -0.141 0.000 1.046 25 I HN 0.953 nan 8.210 nan 0.000 0.413 26 G N 0.131 108.903 108.800 -0.046 0.000 2.469 26 G HA2 -0.253 3.707 3.960 0.001 0.000 0.220 26 G HA3 -0.253 3.707 3.960 0.001 0.000 0.220 26 G C 1.531 176.429 174.900 -0.003 0.000 1.136 26 G CA 0.885 45.980 45.100 -0.007 0.000 0.759 26 G HN 0.444 nan 8.290 nan 0.000 0.562 27 E N 0.279 120.462 120.200 -0.029 0.000 2.122 27 E HA 0.190 4.541 4.350 0.001 0.000 0.190 27 E C 2.930 179.525 176.600 -0.009 0.000 0.977 27 E CA 0.463 56.854 56.400 -0.015 0.000 0.820 27 E CB -0.146 29.537 29.700 -0.028 0.000 0.770 27 E HN 0.359 nan 8.360 nan 0.000 0.462 28 A N 1.865 124.647 122.820 -0.064 0.000 1.884 28 A HA -0.271 4.049 4.320 0.001 0.000 0.219 28 A C 2.455 180.099 177.584 0.100 0.000 1.197 28 A CA 2.138 54.149 52.037 -0.044 0.000 0.637 28 A CB -1.018 17.805 19.000 -0.296 0.000 0.827 28 A HN 0.311 nan 8.150 nan 0.000 0.450 29 A N -0.766 122.131 122.820 0.128 0.000 1.948 29 A HA 0.036 4.356 4.320 0.001 0.000 0.220 29 A C 2.443 180.108 177.584 0.134 0.000 1.177 29 A CA 2.181 54.315 52.037 0.162 0.000 0.636 29 A CB -1.471 17.609 19.000 0.133 0.000 0.815 29 A HN 0.893 nan 8.150 nan 0.000 0.449 30 G N -1.593 107.269 108.800 0.102 0.000 2.432 30 G HA2 -0.119 3.842 3.960 0.001 0.000 0.219 30 G HA3 -0.119 3.842 3.960 0.001 0.000 0.219 30 G C 1.546 176.523 174.900 0.129 0.000 1.135 30 G CA 1.605 46.773 45.100 0.113 0.000 0.767 30 G HN 0.442 nan 8.290 nan 0.000 0.550 31 T N 1.433 116.059 114.554 0.120 0.000 2.770 31 T HA -0.011 4.340 4.350 0.001 0.000 0.263 31 T C 2.461 177.274 174.700 0.188 0.000 1.039 31 T CA 0.856 63.048 62.100 0.154 0.000 1.142 31 T CB -0.226 68.718 68.868 0.128 0.000 0.868 31 T HN 0.189 nan 8.240 nan 0.000 0.435 32 L N 0.372 121.694 121.223 0.165 0.000 2.081 32 L HA -0.210 4.130 4.340 0.001 0.000 0.212 32 L C 2.574 179.551 176.870 0.178 0.000 1.080 32 L CA 1.724 56.657 54.840 0.156 0.000 0.754 32 L CB -0.804 41.339 42.059 0.139 0.000 0.893 32 L HN 0.465 nan 8.230 nan 0.000 0.433 33 H N 0.137 119.252 119.070 0.074 0.000 2.333 33 H HA -0.083 4.473 4.556 0.000 0.000 0.302 33 H C 2.246 177.591 175.328 0.028 0.000 1.075 33 H CA 1.161 57.237 56.048 0.047 0.000 1.348 33 H CB 0.371 30.153 29.762 0.034 0.000 1.393 33 H HN 0.321 nan 8.280 nan 0.000 0.509 34 A N 0.913 123.650 122.820 -0.138 0.000 1.933 34 A HA -0.184 4.137 4.320 0.001 0.000 0.218 34 A C 1.903 179.314 177.584 -0.289 0.000 1.175 34 A CA 1.444 53.313 52.037 -0.279 0.000 0.628 34 A CB -0.697 18.177 19.000 -0.211 0.000 0.814 34 A HN 0.590 nan 8.150 nan 0.000 0.444 35 H N -0.487 118.546 119.070 -0.063 0.000 2.551 35 H HA 0.071 4.627 4.556 0.001 0.000 0.266 35 H C -0.241 175.071 175.328 -0.027 0.000 0.977 35 H CA 0.836 56.863 56.048 -0.035 0.000 1.163 35 H CB 0.007 29.763 29.762 -0.009 0.000 1.381 35 H HN 0.529 nan 8.280 nan 0.000 0.581 36 K N 0.994 121.423 120.400 0.049 0.000 3.257 36 K HA -0.153 4.167 4.320 0.001 0.000 0.270 36 K C 0.152 176.804 176.600 0.087 0.000 0.984 36 K CA 0.595 56.915 56.287 0.054 0.000 0.739 36 K CB -1.815 30.698 32.500 0.021 0.000 1.351 36 K HN 0.472 nan 8.250 nan 0.000 0.463 37 I N -4.467 116.164 120.570 0.102 0.000 3.206 37 I HA 0.603 4.773 4.170 0.001 0.000 0.313 37 I C 0.863 177.025 176.117 0.076 0.000 1.103 37 I CA -0.608 60.744 61.300 0.087 0.000 0.985 37 I CB 2.088 40.123 38.000 0.059 0.000 1.240 37 I HN 0.040 nan 8.210 nan 0.000 0.464 38 G N 1.393 110.236 108.800 0.072 0.000 3.126 38 G HA2 0.646 4.606 3.960 0.001 0.000 0.224 38 G HA3 0.646 4.606 3.960 0.001 0.000 0.224 38 G C 0.216 175.022 174.900 -0.157 0.000 1.142 38 G CA 0.491 45.611 45.100 0.034 0.000 0.759 38 G HN 1.047 nan 8.290 nan 0.000 0.550 39 A N -0.989 121.674 122.820 -0.263 0.000 2.606 39 A HA 0.752 5.072 4.320 0.001 0.000 0.293 39 A C -1.954 175.525 177.584 -0.176 0.000 1.082 39 A CA -0.504 51.314 52.037 -0.364 0.000 0.685 39 A CB 2.033 20.495 19.000 -0.897 0.000 1.284 39 A HN 0.541 nan 8.150 nan 0.000 0.408 40 V N 1.216 121.075 119.914 -0.091 0.000 2.697 40 V HA 0.375 4.496 4.120 0.001 0.000 0.300 40 V C -0.875 175.219 176.094 -0.000 0.000 1.115 40 V CA -0.439 61.850 62.300 -0.018 0.000 0.912 40 V CB 1.971 33.828 31.823 0.057 0.000 1.024 40 V HN 0.894 nan 8.190 nan 0.000 0.431 41 V N 6.390 126.288 119.914 -0.028 0.000 2.488 41 V HA 0.317 4.437 4.120 0.001 0.000 0.277 41 V C 0.104 176.191 176.094 -0.012 0.000 1.046 41 V CA -0.342 61.945 62.300 -0.022 0.000 0.986 41 V CB 1.633 33.437 31.823 -0.033 0.000 0.989 41 V HN 0.588 nan 8.190 nan 0.000 0.475 42 V N 5.249 125.160 119.914 -0.005 0.000 2.368 42 V HA 0.458 4.579 4.120 0.001 0.000 0.266 42 V C 0.505 176.589 176.094 -0.017 0.000 1.045 42 V CA -0.187 62.106 62.300 -0.012 0.000 0.899 42 V CB 1.097 32.916 31.823 -0.006 0.000 1.006 42 V HN 1.051 nan 8.190 nan 0.000 0.470 43 T N 0.797 115.339 114.554 -0.020 0.000 2.908 43 T HA 0.627 4.978 4.350 0.001 0.000 0.290 43 T C -0.576 174.113 174.700 -0.018 0.000 1.034 43 T CA -0.865 61.224 62.100 -0.018 0.000 1.010 43 T CB 2.171 71.028 68.868 -0.017 0.000 1.068 43 T HN 0.660 nan 8.240 nan 0.000 0.481 44 D N 1.241 121.631 120.400 -0.015 0.000 2.506 44 D HA 0.429 5.069 4.640 0.001 0.000 0.272 44 D C 1.609 177.901 176.300 -0.012 0.000 1.214 44 D CA -0.442 53.549 54.000 -0.014 0.000 1.067 44 D CB 0.452 41.244 40.800 -0.013 0.000 1.117 44 D HN 0.673 nan 8.370 nan 0.000 0.578 45 A N -0.349 122.464 122.820 -0.011 0.000 2.076 45 A HA -0.166 4.155 4.320 0.001 0.000 0.220 45 A C 1.107 178.686 177.584 -0.008 0.000 1.160 45 A CA 1.672 53.703 52.037 -0.009 0.000 0.653 45 A CB -0.535 18.459 19.000 -0.009 0.000 0.801 45 A HN 0.534 nan 8.150 nan 0.000 0.455 46 D N -2.494 117.901 120.400 -0.008 0.000 2.389 46 D HA 0.336 4.977 4.640 0.001 0.000 0.206 46 D C 1.306 177.603 176.300 -0.006 0.000 1.055 46 D CA 1.083 55.079 54.000 -0.006 0.000 0.856 46 D CB 0.368 41.164 40.800 -0.006 0.000 0.957 46 D HN 0.548 nan 8.370 nan 0.000 0.509 47 G N -0.006 108.789 108.800 -0.007 0.000 2.184 47 G HA2 -0.248 3.713 3.960 0.001 0.000 0.206 47 G HA3 -0.248 3.713 3.960 0.001 0.000 0.206 47 G C 0.262 175.158 174.900 -0.008 0.000 0.995 47 G CA 0.006 45.102 45.100 -0.007 0.000 0.651 47 G HN 0.237 nan 8.290 nan 0.000 0.511 48 V N 1.618 121.527 119.914 -0.008 0.000 2.585 48 V HA 0.362 4.483 4.120 0.001 0.000 0.296 48 V C 1.314 177.401 176.094 -0.011 0.000 1.035 48 V CA -0.322 61.973 62.300 -0.009 0.000 1.084 48 V CB 1.583 33.401 31.823 -0.008 0.000 0.953 48 V HN 0.246 nan 8.190 nan 0.000 0.483 49 V N 6.716 126.622 119.914 -0.012 0.000 2.508 49 V HA 0.140 4.260 4.120 0.001 0.000 0.281 49 V C 0.967 177.051 176.094 -0.016 0.000 1.041 49 V CA 0.161 62.452 62.300 -0.016 0.000 1.016 49 V CB 1.081 32.893 31.823 -0.019 0.000 0.984 49 V HN 0.744 nan 8.190 nan 0.000 0.478 50 L N 3.948 125.162 121.223 -0.016 0.000 2.425 50 L HA 0.491 4.831 4.340 0.001 0.000 0.215 50 L C 1.049 177.911 176.870 -0.014 0.000 1.065 50 L CA 0.916 55.748 54.840 -0.014 0.000 0.842 50 L CB 0.348 42.398 42.059 -0.014 0.000 1.033 50 L HN 0.840 nan 8.230 nan 0.000 0.474 51 G N -0.348 108.444 108.800 -0.013 0.000 2.321 51 G HA2 0.332 4.292 3.960 0.001 0.000 0.296 51 G HA3 0.332 4.292 3.960 0.001 0.000 0.296 51 G C -2.147 172.749 174.900 -0.006 0.000 1.287 51 G CA -0.500 44.593 45.100 -0.012 0.000 0.846 51 G HN -0.134 nan 8.290 nan 0.000 0.508 52 I N -0.197 120.371 120.570 -0.004 0.000 2.545 52 I HA 0.779 4.949 4.170 0.001 0.000 0.292 52 I C -1.630 174.528 176.117 0.068 0.000 1.040 52 I CA -1.208 60.090 61.300 -0.002 0.000 1.068 52 I CB 1.807 39.764 38.000 -0.072 0.000 1.251 52 I HN 0.510 nan 8.210 nan 0.000 0.424 53 F N 7.105 127.009 119.950 -0.077 0.000 2.493 53 F HA 0.680 5.207 4.527 0.000 0.000 0.329 53 F C -0.217 175.539 175.800 -0.073 0.000 1.126 53 F CA -0.100 57.865 58.000 -0.058 0.000 0.937 53 F CB 1.594 40.568 39.000 -0.044 0.000 1.146 53 F HN 0.536 nan 8.300 nan 0.000 0.442 54 T N 1.130 115.205 114.554 -0.798 0.000 2.858 54 T HA 0.279 4.629 4.350 0.001 0.000 0.285 54 T C 0.854 175.154 174.700 -0.667 0.000 1.052 54 T CA -0.149 61.620 62.100 -0.551 0.000 1.009 54 T CB 1.417 70.134 68.868 -0.252 0.000 1.241 54 T HN 0.727 nan 8.240 nan 0.000 0.542 55 E N 0.440 120.459 120.200 -0.302 0.000 2.171 55 E HA -0.287 4.063 4.350 0.001 0.000 0.197 55 E C 1.987 178.478 176.600 -0.182 0.000 0.997 55 E CA 1.133 57.424 56.400 -0.182 0.000 0.810 55 E CB -0.237 29.432 29.700 -0.051 0.000 0.738 55 E HN 0.569 nan 8.360 nan 0.000 0.467 56 R N 1.311 121.709 120.500 -0.169 0.000 2.090 56 R HA -0.088 4.252 4.340 0.001 0.000 0.228 56 R C 1.758 177.973 176.300 -0.142 0.000 1.110 56 R CA 1.795 57.830 56.100 -0.109 0.000 0.973 56 R CB -0.104 30.167 30.300 -0.049 0.000 0.869 56 R HN 0.198 nan 8.270 nan 0.000 0.440 57 D N 0.523 120.756 120.400 -0.278 0.000 2.144 57 D HA -0.190 4.450 4.640 0.001 0.000 0.199 57 D C 1.855 178.093 176.300 -0.102 0.000 0.984 57 D CA 0.905 54.767 54.000 -0.230 0.000 0.834 57 D CB -0.213 40.361 40.800 -0.378 0.000 0.955 57 D HN 0.242 nan 8.370 nan 0.000 0.465 58 L N 1.027 122.129 121.223 -0.203 0.000 1.990 58 L HA -0.215 4.126 4.340 0.001 0.000 0.213 58 L C 2.430 179.324 176.870 0.040 0.000 1.072 58 L CA 1.347 56.227 54.840 0.066 0.000 0.755 58 L CB -0.410 41.680 42.059 0.051 0.000 0.889 58 L HN -0.080 nan 8.230 nan 0.000 0.432 59 V N 0.618 120.528 119.914 -0.007 0.000 2.250 59 V HA -0.404 3.716 4.120 0.001 0.000 0.250 59 V C 2.698 178.800 176.094 0.015 0.000 1.060 59 V CA 2.544 64.846 62.300 0.003 0.000 1.030 59 V CB -0.708 31.110 31.823 -0.009 0.000 0.643 59 V HN 0.558 nan 8.190 nan 0.000 0.445 60 K N 0.016 120.423 120.400 0.012 0.000 2.097 60 K HA -0.164 4.156 4.320 0.001 0.000 0.206 60 K C 2.140 178.761 176.600 0.036 0.000 1.049 60 K CA 1.582 57.881 56.287 0.021 0.000 0.933 60 K CB -0.303 32.208 32.500 0.018 0.000 0.717 60 K HN 0.419 nan 8.250 nan 0.000 0.442 61 A N 1.358 124.213 122.820 0.058 0.000 1.858 61 A HA -0.138 4.182 4.320 0.001 0.000 0.216 61 A C 2.295 179.909 177.584 0.050 0.000 1.190 61 A CA 1.949 54.028 52.037 0.070 0.000 0.617 61 A CB -0.964 18.107 19.000 0.118 0.000 0.827 61 A HN 0.336 nan 8.150 nan 0.000 0.443 62 V N -1.858 118.085 119.914 0.047 0.000 2.548 62 V HA 0.056 4.176 4.120 0.001 0.000 0.249 62 V C 2.431 178.539 176.094 0.024 0.000 1.055 62 V CA 1.773 64.093 62.300 0.033 0.000 1.065 62 V CB -1.072 30.769 31.823 0.031 0.000 0.681 62 V HN 0.584 nan 8.190 nan 0.000 0.462 63 A N 1.265 124.098 122.820 0.022 0.000 1.873 63 A HA -0.044 4.276 4.320 0.001 0.000 0.218 63 A C 2.416 180.010 177.584 0.016 0.000 1.193 63 A CA 2.419 54.466 52.037 0.017 0.000 0.629 63 A CB -1.649 17.360 19.000 0.015 0.000 0.826 63 A HN 0.765 nan 8.150 nan 0.000 0.447 64 G N -2.186 106.626 108.800 0.019 0.000 2.394 64 G HA2 0.043 4.003 3.960 0.001 0.000 0.215 64 G HA3 0.043 4.003 3.960 0.001 0.000 0.215 64 G C 1.376 176.286 174.900 0.016 0.000 1.165 64 G CA 1.157 46.267 45.100 0.017 0.000 0.784 64 G HN 0.548 nan 8.290 nan 0.000 0.535 65 Q N -0.945 118.867 119.800 0.019 0.000 2.127 65 Q HA 0.388 4.728 4.340 0.001 0.000 0.222 65 Q C 1.176 177.185 176.000 0.015 0.000 0.794 65 Q CA 0.338 56.151 55.803 0.016 0.000 1.010 65 Q CB 1.422 30.170 28.738 0.018 0.000 1.170 65 Q HN 0.504 nan 8.270 nan 0.000 0.479 66 G N 1.316 110.126 108.800 0.016 0.000 2.578 66 G HA2 -0.390 3.570 3.960 0.001 0.000 0.284 66 G HA3 -0.390 3.570 3.960 0.001 0.000 0.284 66 G C 0.976 175.884 174.900 0.014 0.000 1.283 66 G CA 0.317 45.425 45.100 0.014 0.000 0.944 66 G HN 0.546 nan 8.290 nan 0.000 0.558 67 A N -0.816 122.010 122.820 0.010 0.000 1.986 67 A HA 0.176 4.496 4.320 0.001 0.000 0.220 67 A C 3.030 180.618 177.584 0.007 0.000 1.171 67 A CA 3.491 55.533 52.037 0.009 0.000 0.640 67 A CB -1.027 17.977 19.000 0.006 0.000 0.811 67 A HN 2.359 nan 8.150 nan 0.000 0.451 68 A N 0.403 123.227 122.820 0.007 0.000 1.978 68 A HA -0.127 4.193 4.320 0.001 0.000 0.220 68 A C 2.417 180.003 177.584 0.004 0.000 1.170 68 A CA 2.245 54.285 52.037 0.004 0.000 0.636 68 A CB -0.941 18.061 19.000 0.004 0.000 0.810 68 A HN 0.954 nan 8.150 nan 0.000 0.448 69 S N 0.141 115.848 115.700 0.011 0.000 2.423 69 S HA -0.022 4.448 4.470 0.001 0.000 0.231 69 S C 1.682 176.287 174.600 0.008 0.000 1.014 69 S CA 1.151 59.359 58.200 0.015 0.000 0.965 69 S CB -0.589 62.629 63.200 0.030 0.000 0.785 69 S HN 0.478 nan 8.310 nan 0.000 0.495 70 L N 0.692 121.920 121.223 0.007 0.000 2.275 70 L HA -0.059 4.281 4.340 0.001 0.000 0.215 70 L C 2.722 179.582 176.870 -0.017 0.000 1.119 70 L CA 0.995 55.835 54.840 -0.001 0.000 0.790 70 L CB -0.581 41.481 42.059 0.005 0.000 0.919 70 L HN 0.405 nan 8.230 nan 0.000 0.443 71 Q N -0.174 119.618 119.800 -0.015 0.000 2.212 71 Q HA 0.002 4.342 4.340 0.001 0.000 0.199 71 Q C 0.733 176.715 176.000 -0.029 0.000 0.950 71 Q CA 0.436 56.227 55.803 -0.020 0.000 0.863 71 Q CB 0.014 28.744 28.738 -0.013 0.000 0.944 71 Q HN 0.569 nan 8.270 nan 0.000 0.465 72 Q N 0.870 120.653 119.800 -0.028 0.000 2.432 72 Q HA 0.085 4.425 4.340 0.001 0.000 0.264 72 Q C -0.011 175.951 176.000 -0.064 0.000 1.035 72 Q CA 0.011 55.792 55.803 -0.035 0.000 0.908 72 Q CB 0.629 29.354 28.738 -0.022 0.000 1.280 72 Q HN -0.004 nan 8.270 nan 0.000 0.455 73 S N 0.831 116.493 115.700 -0.063 0.000 2.580 73 S HA 0.015 4.485 4.470 0.001 0.000 0.274 73 S C 1.043 175.566 174.600 -0.130 0.000 1.329 73 S CA -0.552 57.594 58.200 -0.089 0.000 1.036 73 S CB 1.175 64.337 63.200 -0.065 0.000 0.919 73 S HN 0.581 nan 8.310 nan 0.000 0.515 74 V N 4.860 124.652 119.914 -0.205 0.000 2.527 74 V HA -0.137 3.983 4.120 0.001 0.000 0.255 74 V C 2.269 178.265 176.094 -0.164 0.000 1.081 74 V CA 2.670 64.776 62.300 -0.323 0.000 1.092 74 V CB -0.839 30.736 31.823 -0.413 0.000 0.673 74 V HN 0.983 nan 8.190 nan 0.000 0.470 75 S N -0.414 115.230 115.700 -0.093 0.000 2.447 75 S HA -0.134 4.336 4.470 0.001 0.000 0.233 75 S C 1.774 176.366 174.600 -0.013 0.000 1.006 75 S CA 1.489 59.664 58.200 -0.041 0.000 0.957 75 S CB 0.014 63.192 63.200 -0.036 0.000 0.773 75 S HN 0.788 nan 8.310 nan 0.000 0.507 76 V N -1.358 118.547 119.914 -0.016 0.000 3.129 76 V HA 0.380 4.500 4.120 0.001 0.000 0.259 76 V C 1.609 177.725 176.094 0.037 0.000 1.116 76 V CA 1.098 63.401 62.300 0.006 0.000 1.127 76 V CB -0.442 31.380 31.823 -0.002 0.000 0.742 76 V HN 0.354 nan 8.190 nan 0.000 0.474 77 A N 0.896 123.756 122.820 0.067 0.000 2.192 77 A HA 0.528 4.849 4.320 0.001 0.000 0.208 77 A C 1.255 178.962 177.584 0.205 0.000 1.220 77 A CA 0.389 52.517 52.037 0.153 0.000 0.900 77 A CB -0.174 18.982 19.000 0.259 0.000 0.937 77 A HN 0.708 nan 8.150 nan 0.000 0.487 78 M N -0.140 119.578 119.600 0.197 0.000 2.240 78 M HA 0.397 4.877 4.480 0.001 0.000 0.333 78 M C -0.603 175.747 176.300 0.083 0.000 1.110 78 M CA 0.348 55.767 55.300 0.198 0.000 1.173 78 M CB -0.078 32.612 32.600 0.151 0.000 1.458 78 M HN -0.025 nan 8.290 nan 0.000 0.458 79 T N 2.508 117.088 114.554 0.043 0.000 2.737 79 T HA 0.216 4.566 4.350 0.001 0.000 0.296 79 T C 0.749 175.439 174.700 -0.016 0.000 0.922 79 T CA -0.559 61.538 62.100 -0.003 0.000 1.079 79 T CB 0.809 69.650 68.868 -0.045 0.000 0.892 79 T HN 0.684 nan 8.240 nan 0.000 0.514 80 K N 2.299 122.692 120.400 -0.012 0.000 2.167 80 K HA 0.053 4.373 4.320 0.001 0.000 0.203 80 K C 0.964 177.546 176.600 -0.030 0.000 1.052 80 K CA 0.453 56.730 56.287 -0.016 0.000 0.956 80 K CB 0.201 32.696 32.500 -0.008 0.000 0.735 80 K HN 0.396 nan 8.250 nan 0.000 0.451 81 N N 2.060 120.738 118.700 -0.037 0.000 2.605 81 N HA 0.051 4.791 4.740 0.001 0.000 0.258 81 N C -1.252 174.208 175.510 -0.084 0.000 1.156 81 N CA 0.101 53.124 53.050 -0.045 0.000 1.008 81 N CB 0.734 39.203 38.487 -0.031 0.000 1.354 81 N HN -0.134 nan 8.380 nan 0.000 0.509 82 V N 3.165 123.028 119.914 -0.085 0.000 2.406 82 V HA 0.116 4.237 4.120 0.001 0.000 0.272 82 V C 0.672 176.692 176.094 -0.124 0.000 1.043 82 V CA -0.697 61.525 62.300 -0.131 0.000 0.915 82 V CB 1.418 33.184 31.823 -0.095 0.000 0.988 82 V HN 0.222 nan 8.190 nan 0.000 0.466 83 V N 7.408 127.204 119.914 -0.197 0.000 2.607 83 V HA 0.753 4.873 4.120 0.001 0.000 0.289 83 V C 0.022 176.089 176.094 -0.044 0.000 1.053 83 V CA -0.384 61.865 62.300 -0.086 0.000 0.996 83 V CB 1.316 33.152 31.823 0.022 0.000 0.995 83 V HN 1.031 nan 8.190 nan 0.000 0.476 84 R N 4.936 125.440 120.500 0.007 0.000 2.905 84 R HA 0.817 5.157 4.340 0.001 0.000 0.260 84 R C -0.688 175.627 176.300 0.025 0.000 1.086 84 R CA -0.123 55.981 56.100 0.008 0.000 0.978 84 R CB 0.969 31.262 30.300 -0.011 0.000 1.215 84 R HN 1.019 nan 8.270 nan 0.000 0.480 85 C N -1.427 117.877 119.300 0.006 0.000 3.161 85 C HA 0.781 5.241 4.460 0.001 0.000 0.330 85 C C -0.762 174.207 174.990 -0.036 0.000 1.396 85 C CA -0.597 58.421 59.018 0.000 0.000 1.536 85 C CB 1.649 29.393 27.740 0.007 0.000 1.978 85 C HN 0.852 nan 8.230 nan 0.000 0.454 86 Q N -0.904 118.878 119.800 -0.030 0.000 2.572 86 Q HA 0.462 4.803 4.340 0.001 0.000 0.284 86 Q C 0.956 176.911 176.000 -0.076 0.000 1.091 86 Q CA -0.649 55.126 55.803 -0.046 0.000 0.840 86 Q CB 0.705 29.460 28.738 0.029 0.000 1.433 86 Q HN 0.774 nan 8.270 nan 0.000 0.471 87 H N 0.535 119.623 119.070 0.030 0.000 2.489 87 H HA -0.066 4.490 4.556 0.000 0.000 0.293 87 H C 0.533 175.891 175.328 0.051 0.000 1.066 87 H CA 1.536 57.601 56.048 0.029 0.000 1.305 87 H CB 0.386 30.149 29.762 0.001 0.000 1.386 87 H HN 0.543 nan 8.280 nan 0.000 0.551 88 N N 0.109 118.900 118.700 0.151 0.000 2.203 88 N HA -0.039 4.702 4.740 0.001 0.000 0.207 88 N C -0.098 175.591 175.510 0.298 0.000 1.130 88 N CA -0.180 52.962 53.050 0.154 0.000 0.861 88 N CB 0.034 38.538 38.487 0.029 0.000 1.005 88 N HN -0.171 nan 8.380 nan 0.000 0.507 89 S N 0.821 116.627 115.700 0.177 0.000 2.560 89 S HA 0.199 4.669 4.470 0.001 0.000 0.284 89 S C 0.581 175.218 174.600 0.061 0.000 1.327 89 S CA -0.198 58.066 58.200 0.107 0.000 1.055 89 S CB 0.587 63.811 63.200 0.040 0.000 0.868 89 S HN 0.567 nan 8.310 nan 0.000 0.506 90 T N -0.178 114.318 114.554 -0.096 0.000 2.929 90 T HA 0.292 4.642 4.350 0.001 0.000 0.284 90 T C 1.404 175.963 174.700 -0.235 0.000 1.014 90 T CA -0.702 61.178 62.100 -0.367 0.000 1.051 90 T CB 1.053 69.576 68.868 -0.575 0.000 1.028 90 T HN 0.389 nan 8.240 nan 0.000 0.485 91 T N 1.912 116.298 114.554 -0.281 0.000 2.684 91 T HA -0.193 4.158 4.350 0.001 0.000 0.267 91 T C 1.366 176.001 174.700 -0.108 0.000 1.032 91 T CA 2.251 64.249 62.100 -0.169 0.000 1.155 91 T CB -0.600 68.162 68.868 -0.177 0.000 0.857 91 T HN 0.727 nan 8.240 nan 0.000 0.457 92 D N 0.492 120.832 120.400 -0.100 0.000 2.097 92 D HA -0.043 4.597 4.640 0.001 0.000 0.197 92 D C 2.422 178.700 176.300 -0.036 0.000 0.984 92 D CA 0.995 54.975 54.000 -0.033 0.000 0.826 92 D CB -0.379 40.438 40.800 0.029 0.000 0.973 92 D HN 0.498 nan 8.370 nan 0.000 0.460 93 Q N 0.021 119.796 119.800 -0.042 0.000 2.077 93 Q HA -0.164 4.176 4.340 0.001 0.000 0.206 93 Q C 2.275 178.255 176.000 -0.033 0.000 0.989 93 Q CA 0.870 56.658 55.803 -0.026 0.000 0.853 93 Q CB -0.176 28.552 28.738 -0.017 0.000 0.907 93 Q HN 0.137 nan 8.270 nan 0.000 0.418 94 L N 0.079 121.277 121.223 -0.042 0.000 2.043 94 L HA -0.226 4.114 4.340 0.001 0.000 0.212 94 L C 2.210 179.047 176.870 -0.056 0.000 1.075 94 L CA 1.751 56.569 54.840 -0.037 0.000 0.752 94 L CB -0.362 41.673 42.059 -0.040 0.000 0.891 94 L HN 0.329 nan 8.230 nan 0.000 0.432 95 M N -1.468 118.096 119.600 -0.061 0.000 2.108 95 M HA -0.249 4.231 4.480 0.001 0.000 0.261 95 M C 2.133 178.380 176.300 -0.088 0.000 1.066 95 M CA 1.715 56.972 55.300 -0.072 0.000 1.107 95 M CB -0.451 32.115 32.600 -0.056 0.000 1.356 95 M HN 0.277 nan 8.290 nan 0.000 0.406 96 E N 0.277 120.435 120.200 -0.070 0.000 2.077 96 E HA -0.196 4.155 4.350 0.001 0.000 0.193 96 E C 1.882 178.416 176.600 -0.110 0.000 0.989 96 E CA 1.170 57.525 56.400 -0.075 0.000 0.800 96 E CB -0.185 29.488 29.700 -0.045 0.000 0.746 96 E HN 0.360 nan 8.360 nan 0.000 0.452 97 I N 1.045 121.555 120.570 -0.100 0.000 2.127 97 I HA -0.304 3.866 4.170 0.001 0.000 0.241 97 I C 2.403 178.299 176.117 -0.370 0.000 1.075 97 I CA 1.595 62.817 61.300 -0.129 0.000 1.334 97 I CB -0.413 37.579 38.000 -0.013 0.000 1.040 97 I HN 0.135 nan 8.210 nan 0.000 0.405 98 M N -1.002 118.394 119.600 -0.341 0.000 2.117 98 M HA -0.181 4.299 4.480 0.001 0.000 0.262 98 M C 2.177 178.226 176.300 -0.419 0.000 1.065 98 M CA 1.878 56.888 55.300 -0.484 0.000 1.114 98 M CB -0.843 31.607 32.600 -0.250 0.000 1.361 98 M HN 0.229 nan 8.290 nan 0.000 0.408 99 T N 0.293 114.693 114.554 -0.256 0.000 2.701 99 T HA -0.061 4.290 4.350 0.001 0.000 0.263 99 T C 1.892 176.478 174.700 -0.190 0.000 1.040 99 T CA 1.606 63.595 62.100 -0.185 0.000 1.147 99 T CB -0.825 67.972 68.868 -0.119 0.000 0.865 99 T HN 0.606 nan 8.240 nan 0.000 0.426 100 G N 0.968 109.658 108.800 -0.183 0.000 2.421 100 G HA2 -0.039 3.921 3.960 0.001 0.000 0.216 100 G HA3 -0.039 3.921 3.960 0.001 0.000 0.216 100 G C 1.701 176.508 174.900 -0.156 0.000 1.171 100 G CA 0.900 45.920 45.100 -0.134 0.000 0.775 100 G HN 0.573 nan 8.290 nan 0.000 0.543 101 G N -0.265 108.352 108.800 -0.305 0.000 2.572 101 G HA2 0.094 4.054 3.960 0.001 0.000 0.216 101 G HA3 0.094 4.054 3.960 0.001 0.000 0.216 101 G C 0.866 175.623 174.900 -0.240 0.000 1.133 101 G CA 0.300 45.227 45.100 -0.288 0.000 0.791 101 G HN 0.491 nan 8.290 nan 0.000 0.538 102 R N -1.454 118.837 120.500 -0.347 0.000 3.267 102 R HA -0.180 4.160 4.340 0.001 0.000 0.254 102 R C -0.694 175.594 176.300 -0.020 0.000 0.993 102 R CA 0.804 56.811 56.100 -0.155 0.000 0.670 102 R CB -2.686 27.591 30.300 -0.037 0.000 1.125 102 R HN 0.612 nan 8.270 nan 0.000 0.434 103 F N -3.808 116.134 119.950 -0.014 0.000 2.685 103 F HA 0.626 5.153 4.527 0.000 0.000 0.315 103 F C 0.591 176.368 175.800 -0.038 0.000 1.126 103 F CA -1.609 56.386 58.000 -0.008 0.000 0.950 103 F CB 1.269 40.277 39.000 0.014 0.000 1.360 103 F HN -0.223 nan 8.300 nan 0.000 0.469 104 R N -1.066 119.557 120.500 0.205 0.000 2.572 104 R HA 0.274 4.614 4.340 0.001 0.000 0.370 104 R C -1.247 174.881 176.300 -0.287 0.000 1.005 104 R CA -0.522 55.527 56.100 -0.086 0.000 1.146 104 R CB 0.353 30.530 30.300 -0.205 0.000 1.390 104 R HN 0.690 nan 8.270 nan 0.000 0.553 105 H N 0.129 119.322 119.070 0.204 0.000 2.689 105 H HA 0.356 4.912 4.556 0.000 0.000 0.346 105 H C -1.102 174.301 175.328 0.125 0.000 1.037 105 H CA -0.938 55.176 56.048 0.109 0.000 1.234 105 H CB 2.586 32.372 29.762 0.039 0.000 1.572 105 H HN -0.080 nan 8.280 nan 0.000 0.524 106 V N 2.358 122.382 119.914 0.183 0.000 2.409 106 V HA 0.574 4.694 4.120 0.001 0.000 0.290 106 V C -3.029 173.098 176.094 0.056 0.000 1.017 106 V CA -2.518 59.854 62.300 0.119 0.000 0.841 106 V CB 1.733 33.657 31.823 0.168 0.000 1.003 106 V HN 0.496 nan 8.190 nan 0.000 0.426 107 P HA 0.222 nan 4.420 nan 0.000 0.268 107 P C -0.486 176.800 177.300 -0.023 0.000 1.205 107 P CA 0.144 63.241 63.100 -0.006 0.000 0.771 107 P CB 0.953 32.639 31.700 -0.023 0.000 0.858 108 V N 3.239 123.126 119.914 -0.045 0.000 2.427 108 V HA 0.342 4.463 4.120 0.001 0.000 0.286 108 V C 0.356 176.402 176.094 -0.080 0.000 1.034 108 V CA -0.189 62.052 62.300 -0.098 0.000 0.893 108 V CB 1.239 32.949 31.823 -0.188 0.000 0.982 108 V HN 0.570 nan 8.190 nan 0.000 0.452 109 E N 4.547 124.702 120.200 -0.075 0.000 2.312 109 E HA 0.684 5.034 4.350 0.001 0.000 0.267 109 E C -1.459 175.150 176.600 0.015 0.000 0.894 109 E CA -0.651 55.736 56.400 -0.021 0.000 0.773 109 E CB 2.857 32.552 29.700 -0.007 0.000 1.241 109 E HN 0.911 nan 8.360 nan 0.000 0.432 110 E N 1.910 122.153 120.200 0.072 0.000 2.375 110 E HA 0.342 4.693 4.350 0.001 0.000 0.280 110 E C -0.545 176.094 176.600 0.064 0.000 0.972 110 E CA -0.867 55.596 56.400 0.105 0.000 0.782 110 E CB 0.799 30.628 29.700 0.214 0.000 1.229 110 E HN 0.502 nan 8.360 nan 0.000 0.439 111 N N 1.046 119.773 118.700 0.045 0.000 2.678 111 N HA -0.285 4.455 4.740 0.001 0.000 0.249 111 N C 0.871 176.394 175.510 0.022 0.000 1.119 111 N CA 1.818 54.884 53.050 0.027 0.000 0.718 111 N CB -1.109 37.391 38.487 0.021 0.000 1.060 111 N HN 1.279 nan 8.380 nan 0.000 0.552 112 G N -1.102 107.711 108.800 0.022 0.000 2.176 112 G HA2 -0.360 3.601 3.960 0.001 0.000 0.253 112 G HA3 -0.360 3.601 3.960 0.001 0.000 0.253 112 G C 0.184 175.093 174.900 0.014 0.000 0.979 112 G CA 0.567 45.676 45.100 0.015 0.000 0.641 112 G HN 0.539 nan 8.290 nan 0.000 0.530 113 R N -0.480 120.034 120.500 0.023 0.000 2.500 113 R HA 0.580 4.921 4.340 0.001 0.000 0.277 113 R C 0.052 176.364 176.300 0.020 0.000 1.026 113 R CA -0.898 55.215 56.100 0.022 0.000 1.058 113 R CB 0.964 31.284 30.300 0.033 0.000 1.078 113 R HN 0.214 nan 8.270 nan 0.000 0.509 114 L N 2.045 123.276 121.223 0.012 0.000 2.361 114 L HA 0.239 4.579 4.340 0.001 0.000 0.278 114 L C 0.106 176.987 176.870 0.019 0.000 1.113 114 L CA 0.833 55.677 54.840 0.006 0.000 0.849 114 L CB 1.183 43.241 42.059 -0.003 0.000 1.155 114 L HN 0.813 nan 8.230 nan 0.000 0.452 115 A N 3.415 126.246 122.820 0.018 0.000 2.600 115 A HA 0.765 5.085 4.320 0.001 0.000 0.252 115 A C 0.509 178.112 177.584 0.032 0.000 1.200 115 A CA 0.402 52.471 52.037 0.053 0.000 0.981 115 A CB -0.191 18.903 19.000 0.156 0.000 1.207 115 A HN 1.144 nan 8.150 nan 0.000 0.577 116 G N -0.872 107.927 108.800 -0.002 0.000 2.343 116 G HA2 0.410 4.371 3.960 0.001 0.000 0.289 116 G HA3 0.410 4.371 3.960 0.001 0.000 0.289 116 G C -1.792 173.102 174.900 -0.010 0.000 1.295 116 G CA -0.113 44.986 45.100 -0.002 0.000 0.869 116 G HN 0.645 nan 8.290 nan 0.000 0.522 117 I N 0.091 120.663 120.570 0.004 0.000 2.607 117 I HA 0.554 4.725 4.170 0.001 0.000 0.290 117 I C -1.101 175.038 176.117 0.036 0.000 1.129 117 I CA -1.160 60.153 61.300 0.021 0.000 1.042 117 I CB 1.624 39.641 38.000 0.028 0.000 1.242 117 I HN 0.413 nan 8.210 nan 0.000 0.421 118 I N 6.062 126.657 120.570 0.042 0.000 2.404 118 I HA 0.399 4.569 4.170 0.001 0.000 0.293 118 I C 0.231 176.376 176.117 0.046 0.000 0.992 118 I CA -0.241 61.080 61.300 0.035 0.000 1.149 118 I CB 1.645 39.653 38.000 0.014 0.000 1.315 118 I HN 0.586 nan 8.210 nan 0.000 0.446 119 S N 5.386 121.097 115.700 0.018 0.000 2.664 119 S HA 0.515 4.986 4.470 0.001 0.000 0.304 119 S C 1.124 175.669 174.600 -0.092 0.000 1.099 119 S CA -0.728 57.427 58.200 -0.075 0.000 1.003 119 S CB 2.068 65.220 63.200 -0.080 0.000 1.092 119 S HN 0.605 nan 8.310 nan 0.000 0.525 120 I N 1.455 121.935 120.570 -0.151 0.000 2.248 120 I HA -0.119 4.051 4.170 0.001 0.000 0.248 120 I C 2.251 178.327 176.117 -0.069 0.000 1.107 120 I CA 1.918 63.156 61.300 -0.104 0.000 1.373 120 I CB -0.758 37.171 38.000 -0.118 0.000 1.055 120 I HN 0.967 nan 8.210 nan 0.000 0.418 121 G N -0.038 108.724 108.800 -0.064 0.000 2.442 121 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 121 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 121 G C 1.276 176.164 174.900 -0.020 0.000 1.141 121 G CA 1.037 46.118 45.100 -0.032 0.000 0.763 121 G HN 0.363 nan 8.290 nan 0.000 0.554 122 D N 0.317 120.706 120.400 -0.018 0.000 2.084 122 D HA -0.086 4.554 4.640 0.001 0.000 0.196 122 D C 2.815 179.106 176.300 -0.015 0.000 0.985 122 D CA 0.831 54.826 54.000 -0.008 0.000 0.826 122 D CB -0.606 40.194 40.800 -0.001 0.000 0.978 122 D HN 0.173 nan 8.370 nan 0.000 0.456 123 V N 1.184 121.082 119.914 -0.026 0.000 2.252 123 V HA -0.246 3.875 4.120 0.001 0.000 0.249 123 V C 2.757 178.834 176.094 -0.028 0.000 1.056 123 V CA 1.282 63.563 62.300 -0.033 0.000 1.022 123 V CB -0.567 31.230 31.823 -0.043 0.000 0.641 123 V HN 0.039 nan 8.190 nan 0.000 0.445 124 V N -0.005 119.893 119.914 -0.028 0.000 2.255 124 V HA -0.342 3.779 4.120 0.001 0.000 0.247 124 V C 2.441 178.527 176.094 -0.013 0.000 1.051 124 V CA 2.565 64.852 62.300 -0.021 0.000 1.018 124 V CB -0.747 31.062 31.823 -0.023 0.000 0.641 124 V HN 0.600 nan 8.190 nan 0.000 0.445 125 K N 0.248 120.642 120.400 -0.009 0.000 2.147 125 K HA -0.176 4.145 4.320 0.001 0.000 0.205 125 K C 2.105 178.704 176.600 -0.001 0.000 1.049 125 K CA 1.503 57.788 56.287 -0.003 0.000 0.936 125 K CB -0.276 32.225 32.500 0.001 0.000 0.722 125 K HN 0.441 nan 8.250 nan 0.000 0.446 126 A N 1.417 124.235 122.820 -0.004 0.000 1.930 126 A HA -0.088 4.232 4.320 0.001 0.000 0.217 126 A C 1.779 179.363 177.584 0.000 0.000 1.175 126 A CA 0.961 52.997 52.037 -0.002 0.000 0.627 126 A CB -0.246 18.747 19.000 -0.011 0.000 0.815 126 A HN 0.212 nan 8.150 nan 0.000 0.443 127 R N -0.056 120.442 120.500 -0.003 0.000 2.313 127 R HA 0.196 4.536 4.340 0.001 0.000 0.199 127 R C 0.766 177.068 176.300 0.004 0.000 0.958 127 R CA 0.328 56.429 56.100 0.002 0.000 1.047 127 R CB -1.033 29.265 30.300 -0.003 0.000 0.955 127 R HN 0.815 nan 8.270 nan 0.000 0.481 128 I N 0.000 120.572 120.570 0.003 0.000 2.984 128 I HA 0.000 4.170 4.170 0.001 0.000 0.288 128 I CA 0.000 61.302 61.300 0.003 0.000 1.566 128 I CB 0.000 38.001 38.000 0.001 0.000 1.214 128 I HN 0.000 nan 8.210 nan 0.000 0.494