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 1ojy_1_D DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTMIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RGC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 2 Q CA 0.000 55.768 55.803 -0.059 0.000 1.022 2 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 3 D N 0.396 120.753 120.400 -0.071 0.000 2.927 3 D HA 0.542 5.182 4.640 0.000 0.000 0.219 3 D C -0.959 175.294 176.300 -0.078 0.000 1.248 3 D CA -0.008 53.956 54.000 -0.061 0.000 0.861 3 D CB 1.863 42.646 40.800 -0.029 0.000 1.677 3 D HN 0.352 nan 8.370 nan 0.000 0.511 4 c N 1.418 119.959 118.600 -0.099 0.000 2.328 4 c HA 0.957 5.527 4.570 0.000 0.000 0.378 4 c C 1.306 175.551 174.090 0.258 0.000 1.249 4 c CA -0.301 55.946 56.329 -0.137 0.000 2.204 4 c CB 1.081 43.082 42.510 -0.848 0.000 2.218 4 c HN 0.685 nan 8.230 nan 0.000 0.564 5 G N -0.255 108.773 108.800 0.380 0.000 2.857 5 G HA2 0.569 4.529 3.960 0.000 0.000 0.217 5 G HA3 0.569 4.529 3.960 0.000 0.000 0.217 5 G C -0.712 174.613 174.900 0.708 0.000 1.357 5 G CA -0.732 44.655 45.100 0.480 0.000 1.033 5 G HN 0.726 nan 8.290 nan 0.000 0.571 6 L N 2.539 124.027 121.223 0.442 0.000 2.540 6 L HA 0.168 4.508 4.340 0.000 0.000 0.276 6 L C -1.461 175.369 176.870 -0.067 0.000 1.212 6 L CA -1.153 53.805 54.840 0.198 0.000 0.893 6 L CB 0.297 42.430 42.059 0.123 0.000 1.138 6 L HN 0.318 nan 8.230 nan 0.000 0.491 7 P HA 0.146 nan 4.420 nan 0.000 0.271 7 P C -2.517 174.556 177.300 -0.378 0.000 1.233 7 P CA -1.087 61.338 63.100 -1.125 0.000 0.789 7 P CB -0.454 30.425 31.700 -1.369 0.000 0.951 8 P HA 0.103 nan 4.420 nan 0.000 0.271 8 P C -0.136 177.187 177.300 0.037 0.000 1.233 8 P CA 0.164 63.248 63.100 -0.028 0.000 0.789 8 P CB 0.236 31.934 31.700 -0.004 0.000 0.951 9 D N 0.292 120.702 120.400 0.016 0.000 2.308 9 D HA 0.213 4.853 4.640 0.000 0.000 0.251 9 D C -0.922 175.359 176.300 -0.032 0.000 1.127 9 D CA 0.209 54.221 54.000 0.020 0.000 0.876 9 D CB 0.747 41.546 40.800 -0.003 0.000 1.176 9 D HN -0.077 nan 8.370 nan 0.000 0.446 10 V N 5.495 125.385 119.914 -0.041 0.000 2.531 10 V HA 0.260 4.380 4.120 0.000 0.000 0.301 10 V C -2.231 173.776 176.094 -0.144 0.000 1.034 10 V CA -1.734 60.472 62.300 -0.157 0.000 0.865 10 V CB 2.083 33.680 31.823 -0.376 0.000 0.995 10 V HN 0.465 nan 8.190 nan 0.000 0.424 11 P HA 0.191 nan 4.420 nan 0.000 0.263 11 P C 0.256 177.344 177.300 -0.353 0.000 1.195 11 P CA 0.397 63.371 63.100 -0.209 0.000 0.762 11 P CB 0.138 31.735 31.700 -0.173 0.000 0.799 12 N N -0.617 117.838 118.700 -0.409 0.000 2.878 12 N HA -0.186 4.554 4.740 0.000 0.000 0.247 12 N C -0.186 175.024 175.510 -0.498 0.000 1.021 12 N CA 1.496 54.139 53.050 -0.679 0.000 0.873 12 N CB -1.742 35.960 38.487 -1.309 0.000 1.128 12 N HN 0.574 nan 8.380 nan 0.000 0.571 13 A N -0.175 122.480 122.820 -0.276 0.000 2.498 13 A HA 0.749 5.069 4.320 0.000 0.000 0.298 13 A C -0.877 176.757 177.584 0.084 0.000 1.075 13 A CA -0.500 51.486 52.037 -0.085 0.000 0.714 13 A CB 1.950 20.931 19.000 -0.032 0.000 1.299 13 A HN -0.006 nan 8.150 nan 0.000 0.407 14 Q N 1.876 121.751 119.800 0.125 0.000 2.303 14 Q HA 0.398 4.738 4.340 0.000 0.000 0.267 14 Q C -2.786 173.194 176.000 -0.032 0.000 1.011 14 Q CA -1.901 53.934 55.803 0.054 0.000 0.740 14 Q CB 2.379 31.118 28.738 0.002 0.000 1.250 14 Q HN 0.596 nan 8.270 nan 0.000 0.458 15 P HA 0.071 nan 4.420 nan 0.000 0.268 15 P C -0.748 176.371 177.300 -0.301 0.000 1.204 15 P CA -0.135 62.599 63.100 -0.610 0.000 0.768 15 P CB 0.685 31.779 31.700 -1.009 0.000 0.842 16 A N 4.719 127.395 122.820 -0.240 0.000 2.527 16 A HA 0.237 4.557 4.320 0.000 0.000 0.313 16 A C 1.395 178.926 177.584 -0.088 0.000 1.410 16 A CA -0.519 51.449 52.037 -0.115 0.000 1.060 16 A CB -0.941 18.018 19.000 -0.069 0.000 1.137 16 A HN 0.518 nan 8.150 nan 0.000 0.542 17 L N 0.645 121.844 121.223 -0.040 0.000 1.886 17 L HA 0.109 4.449 4.340 0.000 0.000 0.226 17 L C 0.976 177.927 176.870 0.135 0.000 1.091 17 L CA 1.211 56.100 54.840 0.082 0.000 0.799 17 L CB -0.276 41.861 42.059 0.131 0.000 0.889 17 L HN 0.771 nan 8.230 nan 0.000 0.429 18 E N -2.157 118.093 120.200 0.083 0.000 2.419 18 E HA 0.253 4.603 4.350 0.000 0.000 0.285 18 E C -0.553 176.061 176.600 0.023 0.000 1.079 18 E CA 0.110 56.541 56.400 0.052 0.000 0.864 18 E CB 0.998 30.714 29.700 0.026 0.000 1.216 18 E HN 0.222 nan 8.360 nan 0.000 0.428 19 G N 2.819 111.625 108.800 0.010 0.000 3.574 19 G HA2 0.115 4.075 3.960 0.000 0.000 0.262 19 G HA3 0.115 4.075 3.960 0.000 0.000 0.262 19 G C 0.058 174.962 174.900 0.006 0.000 1.231 19 G CA -0.171 44.938 45.100 0.016 0.000 1.608 19 G HN 0.237 nan 8.290 nan 0.000 0.628 20 R N -0.446 120.056 120.500 0.004 0.000 2.756 20 R HA 0.198 4.538 4.340 0.000 0.000 0.264 20 R C 1.460 177.693 176.300 -0.111 0.000 1.026 20 R CA 1.175 57.204 56.100 -0.119 0.000 1.121 20 R CB 0.544 30.726 30.300 -0.198 0.000 0.999 20 R HN 0.385 nan 8.270 nan 0.000 0.449 21 T N -3.102 111.279 114.554 -0.288 0.000 2.966 21 T HA 0.095 4.446 4.350 0.000 0.000 0.254 21 T C 0.522 175.086 174.700 -0.228 0.000 0.961 21 T CA -0.312 61.717 62.100 -0.117 0.000 0.915 21 T CB 0.611 69.452 68.868 -0.044 0.000 1.186 21 T HN 0.332 nan 8.240 nan 0.000 0.505 22 S N 0.339 115.685 115.700 -0.590 0.000 2.536 22 S HA 0.766 5.236 4.470 0.000 0.000 0.298 22 S C -1.999 172.103 174.600 -0.830 0.000 1.083 22 S CA -0.828 57.114 58.200 -0.430 0.000 0.995 22 S CB 0.779 63.874 63.200 -0.175 0.000 1.058 22 S HN 0.305 nan 8.310 nan 0.000 0.488 23 F N 4.068 124.072 119.950 0.089 0.000 2.579 23 F HA 0.444 4.971 4.527 0.000 0.000 0.325 23 F C -2.244 173.530 175.800 -0.043 0.000 1.162 23 F CA -1.900 56.150 58.000 0.083 0.000 0.946 23 F CB 1.953 41.124 39.000 0.286 0.000 1.211 23 F HN 0.333 nan 8.300 nan 0.000 0.447 24 P HA 0.010 nan 4.420 nan 0.000 0.272 24 P C -0.190 177.095 177.300 -0.025 0.000 1.223 24 P CA -0.212 62.891 63.100 0.004 0.000 0.784 24 P CB 0.921 32.623 31.700 0.004 0.000 0.923 25 E N 1.056 121.216 120.200 -0.066 0.000 2.508 25 E HA -0.163 4.187 4.350 0.000 0.000 0.266 25 E C 0.034 176.603 176.600 -0.052 0.000 1.010 25 E CA 0.703 57.047 56.400 -0.094 0.000 0.955 25 E CB -0.127 29.526 29.700 -0.078 0.000 0.946 25 E HN 0.398 nan 8.360 nan 0.000 0.454 26 D N 0.773 121.137 120.400 -0.059 0.000 2.603 26 D HA -0.151 4.489 4.640 0.000 0.000 0.180 26 D C -0.404 175.915 176.300 0.030 0.000 0.972 26 D CA 1.371 55.364 54.000 -0.013 0.000 1.022 26 D CB -1.514 39.283 40.800 -0.005 0.000 1.079 26 D HN 0.460 nan 8.370 nan 0.000 0.455 27 T N 1.330 115.914 114.554 0.050 0.000 2.908 27 T HA 0.305 4.655 4.350 0.000 0.000 0.301 27 T C 0.506 175.332 174.700 0.211 0.000 1.019 27 T CA 0.061 62.251 62.100 0.149 0.000 1.152 27 T CB 1.278 70.306 68.868 0.267 0.000 0.966 27 T HN -0.074 nan 8.240 nan 0.000 0.540 28 V N 5.552 125.568 119.914 0.170 0.000 2.384 28 V HA 0.456 4.576 4.120 0.000 0.000 0.287 28 V C -0.116 176.026 176.094 0.080 0.000 1.020 28 V CA -0.733 61.655 62.300 0.146 0.000 0.850 28 V CB 1.420 33.288 31.823 0.075 0.000 0.987 28 V HN 0.680 nan 8.190 nan 0.000 0.436 29 I N 3.798 124.367 120.570 -0.003 0.000 2.404 29 I HA 0.468 4.638 4.170 0.000 0.000 0.293 29 I C 0.440 176.434 176.117 -0.204 0.000 0.992 29 I CA 0.345 61.528 61.300 -0.196 0.000 1.149 29 I CB 2.271 39.950 38.000 -0.535 0.000 1.315 29 I HN 0.545 nan 8.210 nan 0.000 0.446 30 T N 5.412 119.858 114.554 -0.180 0.000 2.829 30 T HA 0.484 4.834 4.350 0.000 0.000 0.282 30 T C -0.608 174.002 174.700 -0.151 0.000 0.990 30 T CA -0.254 61.779 62.100 -0.112 0.000 1.028 30 T CB 0.440 69.271 68.868 -0.061 0.000 0.951 30 T HN 0.153 nan 8.240 nan 0.000 0.460 31 Y N 1.574 121.808 120.300 -0.109 0.000 2.335 31 Y HA 0.459 5.009 4.550 0.000 0.000 0.323 31 Y C 1.019 177.019 175.900 0.168 0.000 1.224 31 Y CA -0.666 57.461 58.100 0.045 0.000 1.241 31 Y CB 1.061 39.639 38.460 0.196 0.000 1.235 31 Y HN 0.179 nan 8.280 nan 0.000 0.492 32 K N 1.886 122.463 120.400 0.295 0.000 2.502 32 K HA 0.323 4.643 4.320 0.000 0.000 0.254 32 K C -1.165 175.517 176.600 0.136 0.000 0.947 32 K CA -0.611 55.798 56.287 0.202 0.000 0.834 32 K CB 1.668 34.224 32.500 0.094 0.000 1.112 32 K HN 0.687 nan 8.250 nan 0.000 0.427 33 c N 2.656 121.315 118.600 0.100 0.000 2.597 33 c HA -0.021 4.549 4.570 0.000 0.000 0.412 33 c C 1.180 175.276 174.090 0.010 0.000 1.348 33 c CA -0.017 56.288 56.329 -0.039 0.000 1.769 33 c CB -0.689 41.825 42.510 0.007 0.000 2.641 33 c HN 0.674 nan 8.230 nan 0.000 0.612 34 E N 1.043 121.210 120.200 -0.055 0.000 2.376 34 E HA 0.125 4.475 4.350 0.000 0.000 0.254 34 E C 0.108 176.805 176.600 0.161 0.000 1.213 34 E CA -0.517 55.890 56.400 0.011 0.000 0.945 34 E CB 0.444 30.094 29.700 -0.083 0.000 1.057 34 E HN 0.676 nan 8.360 nan 0.000 0.479 35 E N 0.129 120.413 120.200 0.140 0.000 2.502 35 E HA -0.118 4.232 4.350 0.000 0.000 0.261 35 E C -0.517 176.222 176.600 0.231 0.000 0.974 35 E CA 0.704 57.192 56.400 0.147 0.000 0.936 35 E CB 0.187 29.944 29.700 0.095 0.000 0.926 35 E HN 0.572 nan 8.360 nan 0.000 0.459 36 S N 0.896 116.658 115.700 0.104 0.000 3.018 36 S HA -0.210 4.260 4.470 0.000 0.000 0.274 36 S C -0.568 173.855 174.600 -0.295 0.000 1.300 36 S CA 1.004 59.159 58.200 -0.075 0.000 1.179 36 S CB -1.465 61.661 63.200 -0.124 0.000 1.427 36 S HN 0.504 nan 8.310 nan 0.000 0.668 37 F N 0.027 119.967 119.950 -0.016 0.000 2.588 37 F HA 0.769 5.296 4.527 0.000 0.000 0.314 37 F C 0.085 175.888 175.800 0.006 0.000 1.069 37 F CA -0.857 57.131 58.000 -0.021 0.000 0.931 37 F CB 1.912 40.869 39.000 -0.072 0.000 1.260 37 F HN -0.057 nan 8.300 nan 0.000 0.465 38 V N 1.671 121.721 119.914 0.226 0.000 2.888 38 V HA 0.312 4.432 4.120 0.000 0.000 0.309 38 V C -0.717 175.449 176.094 0.120 0.000 1.114 38 V CA -1.478 60.933 62.300 0.185 0.000 0.940 38 V CB 2.199 34.167 31.823 0.241 0.000 1.021 38 V HN 0.692 nan 8.190 nan 0.000 0.426 39 K N 4.630 125.064 120.400 0.057 0.000 2.451 39 K HA 0.267 4.587 4.320 0.000 0.000 0.280 39 K C -0.496 175.971 176.600 -0.222 0.000 1.020 39 K CA -0.031 56.295 56.287 0.066 0.000 1.008 39 K CB 0.499 33.145 32.500 0.243 0.000 0.917 39 K HN 0.602 nan 8.250 nan 0.000 0.478 40 I N 6.172 126.620 120.570 -0.204 0.000 2.517 40 I HA 0.039 4.209 4.170 0.000 0.000 0.285 40 I C -1.872 174.079 176.117 -0.277 0.000 1.106 40 I CA -2.117 58.926 61.300 -0.429 0.000 1.402 40 I CB 0.521 38.434 38.000 -0.144 0.000 1.399 40 I HN 0.532 nan 8.210 nan 0.000 0.535 41 P HA -0.009 nan 4.420 nan 0.000 0.266 41 P C 0.780 178.023 177.300 -0.096 0.000 1.193 41 P CA 0.498 63.492 63.100 -0.178 0.000 0.770 41 P CB 0.520 32.133 31.700 -0.144 0.000 0.836 42 G N 0.515 109.275 108.800 -0.066 0.000 2.168 42 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 42 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 42 G C 0.017 174.891 174.900 -0.044 0.000 0.997 42 G CA 0.142 45.214 45.100 -0.046 0.000 0.708 42 G HN 0.579 nan 8.290 nan 0.000 0.520 43 E N -0.168 120.001 120.200 -0.051 0.000 2.195 43 E HA 0.583 4.933 4.350 0.000 0.000 0.271 43 E C 0.281 176.817 176.600 -0.106 0.000 0.923 43 E CA -0.852 55.523 56.400 -0.042 0.000 0.790 43 E CB 0.773 30.485 29.700 0.020 0.000 1.155 43 E HN 0.206 nan 8.360 nan 0.000 0.402 44 K N 2.248 122.569 120.400 -0.131 0.000 2.412 44 K HA 0.002 4.323 4.320 0.000 0.000 0.284 44 K C -0.403 175.909 176.600 -0.480 0.000 1.046 44 K CA 0.265 56.424 56.287 -0.214 0.000 0.999 44 K CB 0.331 32.741 32.500 -0.149 0.000 0.941 44 K HN 0.466 nan 8.250 nan 0.000 0.474 45 D N 0.505 120.556 120.400 -0.583 0.000 2.479 45 D HA 0.003 4.643 4.640 0.000 0.000 0.218 45 D C -0.217 175.768 176.300 -0.525 0.000 1.177 45 D CA -0.371 52.951 54.000 -1.130 0.000 0.830 45 D CB 0.354 40.593 40.800 -0.935 0.000 1.014 45 D HN 0.271 nan 8.370 nan 0.000 0.503 46 S N -0.952 114.591 115.700 -0.262 0.000 2.638 46 S HA 0.784 5.254 4.470 0.000 0.000 0.274 46 S C -0.621 173.982 174.600 0.004 0.000 1.157 46 S CA -0.525 57.650 58.200 -0.041 0.000 0.826 46 S CB 1.875 65.041 63.200 -0.057 0.000 1.139 46 S HN 0.401 nan 8.310 nan 0.000 0.474 47 V N -0.951 119.001 119.914 0.064 0.000 3.040 47 V HA 0.841 4.961 4.120 0.000 0.000 0.312 47 V C -0.626 175.620 176.094 0.254 0.000 1.115 47 V CA -0.901 61.483 62.300 0.140 0.000 0.998 47 V CB 1.426 33.343 31.823 0.157 0.000 1.042 47 V HN 1.151 nan 8.190 nan 0.000 0.433 48 I N 1.340 122.108 120.570 0.329 0.000 2.785 48 I HA 0.643 4.813 4.170 0.000 0.000 0.302 48 I C -0.518 175.710 176.117 0.185 0.000 1.069 48 I CA -0.667 60.804 61.300 0.286 0.000 1.045 48 I CB 1.984 40.052 38.000 0.114 0.000 1.236 48 I HN 1.048 nan 8.210 nan 0.000 0.429 49 c N 8.015 126.522 118.600 -0.154 0.000 2.349 49 c HA 0.467 5.037 4.570 0.000 0.000 0.348 49 c C 0.056 173.982 174.090 -0.273 0.000 1.223 49 c CA -0.620 55.358 56.329 -0.585 0.000 1.746 49 c CB -1.201 40.846 42.510 -0.771 0.000 2.360 49 c HN 0.576 nan 8.230 nan 0.000 0.533 50 L N 4.325 125.413 121.223 -0.224 0.000 2.472 50 L HA 0.497 4.837 4.340 0.000 0.000 0.256 50 L C 0.507 177.298 176.870 -0.131 0.000 1.111 50 L CA -0.228 54.538 54.840 -0.124 0.000 0.800 50 L CB 0.143 42.160 42.059 -0.069 0.000 1.286 50 L HN 0.569 nan 8.230 nan 0.000 0.479 51 K N 0.083 120.433 120.400 -0.083 0.000 2.436 51 K HA 0.405 4.725 4.320 0.000 0.000 0.275 51 K C 0.567 177.124 176.600 -0.072 0.000 0.999 51 K CA 1.123 57.367 56.287 -0.071 0.000 0.980 51 K CB 0.016 32.488 32.500 -0.047 0.000 0.919 51 K HN 0.719 nan 8.250 nan 0.000 0.484 52 G N 1.980 110.739 108.800 -0.069 0.000 2.130 52 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 52 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 52 G C -0.064 174.789 174.900 -0.078 0.000 0.999 52 G CA 0.120 45.184 45.100 -0.058 0.000 0.686 52 G HN 0.820 nan 8.290 nan 0.000 0.515 53 S N -1.891 113.738 115.700 -0.119 0.000 3.614 53 S HA -0.253 4.217 4.470 0.000 0.000 0.360 53 S C 0.279 174.759 174.600 -0.200 0.000 1.023 53 S CA 2.018 60.118 58.200 -0.167 0.000 1.114 53 S CB -0.945 62.200 63.200 -0.092 0.000 0.907 53 S HN 1.490 nan 8.310 nan 0.000 0.470 54 Q N -0.647 119.027 119.800 -0.210 0.000 2.333 54 Q HA 0.561 4.901 4.340 0.000 0.000 0.267 54 Q C -0.830 175.058 176.000 -0.187 0.000 1.012 54 Q CA -0.662 55.057 55.803 -0.140 0.000 0.824 54 Q CB 0.992 29.703 28.738 -0.045 0.000 1.290 54 Q HN 0.455 nan 8.270 nan 0.000 0.449 55 W N 2.628 123.926 121.300 -0.003 0.000 2.272 55 W HA 0.271 4.931 4.660 0.000 0.000 0.318 55 W C 0.660 177.174 176.519 -0.010 0.000 1.255 55 W CA -0.487 56.850 57.345 -0.012 0.000 1.200 55 W CB 1.077 30.526 29.460 -0.017 0.000 1.170 55 W HN 0.670 nan 8.180 nan 0.000 0.549 56 S N 1.390 117.250 115.700 0.266 0.000 2.569 56 S HA -0.062 4.408 4.470 0.000 0.000 0.274 56 S C -0.006 174.668 174.600 0.122 0.000 1.353 56 S CA -0.662 57.623 58.200 0.142 0.000 1.023 56 S CB 0.694 63.962 63.200 0.114 0.000 0.876 56 S HN 0.506 nan 8.310 nan 0.000 0.540 57 D N 0.469 120.905 120.400 0.061 0.000 2.345 57 D HA 0.344 4.984 4.640 0.000 0.000 0.247 57 D C -0.539 175.756 176.300 -0.007 0.000 1.108 57 D CA -0.035 53.983 54.000 0.029 0.000 0.894 57 D CB 0.641 41.450 40.800 0.015 0.000 1.203 57 D HN 0.560 nan 8.370 nan 0.000 0.430 58 I N 1.903 122.447 120.570 -0.042 0.000 2.722 58 I HA 0.248 4.418 4.170 0.000 0.000 0.295 58 I C -1.257 174.803 176.117 -0.095 0.000 1.161 58 I CA -0.560 60.678 61.300 -0.103 0.000 1.032 58 I CB 2.229 40.105 38.000 -0.206 0.000 1.244 58 I HN 0.284 nan 8.210 nan 0.000 0.421 59 E N 4.336 124.497 120.200 -0.064 0.000 2.336 59 E HA 0.320 4.670 4.350 0.000 0.000 0.267 59 E C -1.094 175.530 176.600 0.040 0.000 0.906 59 E CA -0.734 55.649 56.400 -0.028 0.000 0.781 59 E CB 2.140 31.832 29.700 -0.013 0.000 1.261 59 E HN 0.581 nan 8.360 nan 0.000 0.436 60 E N 0.881 121.084 120.200 0.004 0.000 2.829 60 E HA -0.145 4.205 4.350 0.000 0.000 0.264 60 E C 0.132 176.778 176.600 0.078 0.000 0.922 60 E CA 0.854 57.242 56.400 -0.020 0.000 0.960 60 E CB 0.085 29.740 29.700 -0.074 0.000 0.918 60 E HN 0.319 nan 8.360 nan 0.000 0.497 61 F N 0.086 119.977 119.950 -0.099 0.000 2.915 61 F HA 0.368 4.895 4.527 0.000 0.000 0.347 61 F C -0.169 175.611 175.800 -0.034 0.000 1.104 61 F CA -0.827 57.129 58.000 -0.074 0.000 1.126 61 F CB -0.232 38.709 39.000 -0.097 0.000 1.145 61 F HN 0.186 nan 8.300 nan 0.000 0.541 62 c N 1.545 119.825 118.600 -0.534 0.000 2.358 62 c HA 0.714 5.284 4.570 0.000 0.000 0.354 62 c C -0.146 174.020 174.090 0.126 0.000 1.183 62 c CA -0.326 55.838 56.329 -0.276 0.000 2.150 62 c CB 1.073 43.306 42.510 -0.462 0.000 2.361 62 c HN 0.540 nan 8.230 nan 0.000 0.535 63 N N 0.090 119.008 118.700 0.363 0.000 2.367 63 N HA 0.318 5.058 4.740 0.000 0.000 0.278 63 N C -1.164 174.320 175.510 -0.043 0.000 1.117 63 N CA -0.617 52.605 53.050 0.286 0.000 0.867 63 N CB 1.511 40.162 38.487 0.273 0.000 1.649 63 N HN 0.559 nan 8.380 nan 0.000 0.479 64 R N 0.474 120.683 120.500 -0.484 0.000 2.679 64 R HA 0.319 4.659 4.340 0.000 0.000 0.268 64 R C -0.042 176.036 176.300 -0.370 0.000 1.044 64 R CA 0.229 55.864 56.100 -0.775 0.000 1.105 64 R CB 0.465 30.390 30.300 -0.625 0.000 0.989 64 R HN 0.598 nan 8.270 nan 0.000 0.447 65 S N 1.344 116.849 115.700 -0.324 0.000 2.543 65 S HA 0.211 4.681 4.470 0.000 0.000 0.274 65 S C -0.372 174.132 174.600 -0.160 0.000 1.149 65 S CA -1.024 57.051 58.200 -0.208 0.000 0.866 65 S CB 0.908 64.024 63.200 -0.140 0.000 1.111 65 S HN 0.638 nan 8.310 nan 0.000 0.457 66 c N 3.458 121.953 118.600 -0.175 0.000 2.705 66 c HA 0.442 5.012 4.570 0.000 0.000 0.382 66 c C 1.169 175.329 174.090 0.117 0.000 1.322 66 c CA -0.456 55.731 56.329 -0.235 0.000 2.290 66 c CB -0.287 41.720 42.510 -0.839 0.000 2.650 66 c HN 0.880 nan 8.230 nan 0.000 0.695 67 E N 0.516 120.812 120.200 0.160 0.000 2.605 67 E HA 0.167 4.517 4.350 0.000 0.000 0.255 67 E C -0.103 176.877 176.600 0.634 0.000 1.369 67 E CA -0.271 56.322 56.400 0.321 0.000 1.017 67 E CB 0.138 29.974 29.700 0.227 0.000 1.086 67 E HN 0.406 nan 8.360 nan 0.000 0.605 68 V N 2.757 122.983 119.914 0.520 0.000 2.694 68 V HA -0.017 4.103 4.120 0.000 0.000 0.306 68 V C -1.907 174.380 176.094 0.322 0.000 1.054 68 V CA -0.785 61.842 62.300 0.545 0.000 1.161 68 V CB -0.027 31.991 31.823 0.326 0.000 0.916 68 V HN 0.514 nan 8.190 nan 0.000 0.490 69 P HA -0.001 nan 4.420 nan 0.000 0.267 69 P C -0.016 177.139 177.300 -0.242 0.000 1.195 69 P CA 0.246 62.957 63.100 -0.649 0.000 0.773 69 P CB 0.048 31.264 31.700 -0.807 0.000 0.837 70 T N 3.041 117.426 114.554 -0.282 0.000 2.940 70 T HA 0.054 4.404 4.350 0.000 0.000 0.309 70 T C 0.607 175.302 174.700 -0.008 0.000 1.056 70 T CA -0.228 61.835 62.100 -0.060 0.000 1.137 70 T CB 0.178 69.011 68.868 -0.059 0.000 0.976 70 T HN 0.245 nan 8.240 nan 0.000 0.547 71 R N 2.276 122.781 120.500 0.009 0.000 2.340 71 R HA 0.385 4.725 4.340 0.000 0.000 0.300 71 R C -0.658 175.622 176.300 -0.034 0.000 1.069 71 R CA -0.213 55.896 56.100 0.016 0.000 0.984 71 R CB 0.190 30.501 30.300 0.019 0.000 1.003 71 R HN 0.582 nan 8.270 nan 0.000 0.459 72 L N 3.077 124.266 121.223 -0.057 0.000 2.341 72 L HA 0.346 4.686 4.340 0.000 0.000 0.267 72 L C 0.862 177.638 176.870 -0.157 0.000 1.009 72 L CA -0.754 53.994 54.840 -0.154 0.000 0.819 72 L CB 1.907 43.791 42.059 -0.291 0.000 1.323 72 L HN 0.523 nan 8.230 nan 0.000 0.425 73 N N -0.425 118.155 118.700 -0.200 0.000 2.395 73 N HA -0.101 4.639 4.740 0.000 0.000 0.175 73 N C 1.689 176.882 175.510 -0.528 0.000 1.029 73 N CA 1.096 54.031 53.050 -0.192 0.000 0.897 73 N CB 0.195 38.638 38.487 -0.074 0.000 0.991 73 N HN 0.674 nan 8.380 nan 0.000 0.441 74 S N -0.580 114.662 115.700 -0.763 0.000 2.357 74 S HA 0.240 4.710 4.470 0.000 0.000 0.221 74 S C 0.902 175.018 174.600 -0.805 0.000 1.031 74 S CA 0.468 57.882 58.200 -1.311 0.000 0.982 74 S CB -0.101 62.565 63.200 -0.890 0.000 0.853 74 S HN 0.236 nan 8.310 nan 0.000 0.458 75 A N 1.135 123.667 122.820 -0.479 0.000 2.479 75 A HA 0.795 5.115 4.320 0.000 0.000 0.296 75 A C -0.148 177.476 177.584 0.067 0.000 1.121 75 A CA -0.378 51.555 52.037 -0.173 0.000 0.743 75 A CB 1.628 20.560 19.000 -0.112 0.000 1.323 75 A HN 0.645 nan 8.150 nan 0.000 0.415 76 S N 0.170 115.979 115.700 0.181 0.000 2.677 76 S HA 0.775 5.245 4.470 0.000 0.000 0.304 76 S C -0.663 174.012 174.600 0.125 0.000 1.108 76 S CA -0.651 57.656 58.200 0.178 0.000 0.944 76 S CB 0.850 64.091 63.200 0.069 0.000 1.127 76 S HN 0.681 nan 8.310 nan 0.000 0.511 77 L N 1.880 123.043 121.223 -0.100 0.000 2.417 77 L HA 0.446 4.786 4.340 0.000 0.000 0.268 77 L C 0.542 177.364 176.870 -0.081 0.000 1.158 77 L CA 0.336 54.986 54.840 -0.317 0.000 0.819 77 L CB 0.398 42.274 42.059 -0.304 0.000 1.112 77 L HN 0.780 nan 8.230 nan 0.000 0.458 78 K N 1.817 122.213 120.400 -0.006 0.000 2.132 78 K HA 0.426 4.746 4.320 0.000 0.000 0.241 78 K C -0.594 176.058 176.600 0.086 0.000 1.000 78 K CA -0.889 55.447 56.287 0.082 0.000 0.911 78 K CB 0.687 33.268 32.500 0.135 0.000 1.093 78 K HN 0.560 nan 8.250 nan 0.000 0.460 79 Q N 0.371 120.158 119.800 -0.020 0.000 2.340 79 Q HA 0.191 4.531 4.340 0.000 0.000 0.249 79 Q C -2.091 173.676 176.000 -0.390 0.000 0.957 79 Q CA -1.385 54.337 55.803 -0.135 0.000 0.882 79 Q CB 0.465 29.151 28.738 -0.087 0.000 1.235 79 Q HN 0.247 nan 8.270 nan 0.000 0.439 80 P HA 0.019 nan 4.420 nan 0.000 0.267 80 P C -0.140 177.040 177.300 -0.201 0.000 1.289 80 P CA 0.213 63.133 63.100 -0.301 0.000 0.866 80 P CB 0.104 31.664 31.700 -0.234 0.000 1.309 81 Y N -0.148 120.167 120.300 0.025 0.000 2.348 81 Y HA -0.178 4.372 4.550 0.000 0.000 0.285 81 Y C 2.328 178.254 175.900 0.042 0.000 1.173 81 Y CA 0.369 58.499 58.100 0.051 0.000 1.263 81 Y CB -1.429 36.965 38.460 -0.110 0.000 0.974 81 Y HN -0.065 nan 8.280 nan 0.000 0.547 82 I N 0.277 120.906 120.570 0.099 0.000 2.361 82 I HA -0.263 3.907 4.170 0.000 0.000 0.251 82 I C 2.173 178.336 176.117 0.077 0.000 1.133 82 I CA 2.069 63.403 61.300 0.058 0.000 1.413 82 I CB -0.092 37.920 38.000 0.019 0.000 1.073 82 I HN 0.406 nan 8.210 nan 0.000 0.424 83 T N -3.401 111.196 114.554 0.072 0.000 3.010 83 T HA 0.217 4.567 4.350 0.000 0.000 0.257 83 T C 0.771 175.517 174.700 0.076 0.000 1.020 83 T CA -0.375 61.762 62.100 0.061 0.000 0.938 83 T CB -0.080 68.803 68.868 0.026 0.000 1.049 83 T HN 0.214 nan 8.240 nan 0.000 0.522 84 Q N 1.889 121.769 119.800 0.135 0.000 2.354 84 Q HA 0.386 4.726 4.340 0.000 0.000 0.244 84 Q C 0.581 176.538 176.000 -0.072 0.000 0.969 84 Q CA 0.182 56.038 55.803 0.089 0.000 0.885 84 Q CB 0.702 29.587 28.738 0.245 0.000 1.241 84 Q HN 0.731 nan 8.270 nan 0.000 0.461 85 N N -0.902 117.578 118.700 -0.366 0.000 2.129 85 N HA -0.025 4.715 4.740 0.000 0.000 0.222 85 N C -0.746 174.279 175.510 -0.808 0.000 1.303 85 N CA -0.343 52.390 53.050 -0.528 0.000 0.897 85 N CB 0.269 38.670 38.487 -0.145 0.000 1.093 85 N HN 0.497 nan 8.380 nan 0.000 0.501 86 Y N 1.531 121.379 120.300 -0.754 0.000 2.556 86 Y HA 0.361 4.912 4.550 0.000 0.000 0.352 86 Y C -1.058 174.588 175.900 -0.423 0.000 1.006 86 Y CA -0.824 57.007 58.100 -0.449 0.000 1.277 86 Y CB -0.030 38.327 38.460 -0.173 0.000 1.136 86 Y HN -0.043 nan 8.280 nan 0.000 0.523 87 F N 8.358 128.157 119.950 -0.252 0.000 2.449 87 F HA 0.323 4.850 4.527 0.000 0.000 0.329 87 F C -2.110 173.429 175.800 -0.435 0.000 1.245 87 F CA -2.538 55.304 58.000 -0.264 0.000 1.193 87 F CB 0.333 39.327 39.000 -0.011 0.000 1.425 87 F HN 0.436 nan 8.300 nan 0.000 0.544 88 P HA -0.083 nan 4.420 nan 0.000 0.269 88 P C 0.211 177.374 177.300 -0.227 0.000 1.211 88 P CA 0.125 62.988 63.100 -0.395 0.000 0.781 88 P CB 1.260 32.714 31.700 -0.409 0.000 0.877 89 V N 1.747 121.543 119.914 -0.197 0.000 2.599 89 V HA 0.254 4.374 4.120 0.000 0.000 0.300 89 V C 1.717 177.734 176.094 -0.128 0.000 1.034 89 V CA 1.988 64.179 62.300 -0.181 0.000 1.115 89 V CB -0.465 31.262 31.823 -0.160 0.000 0.934 89 V HN 1.080 nan 8.190 nan 0.000 0.485 90 G N 3.499 112.223 108.800 -0.127 0.000 2.141 90 G HA2 -0.212 3.748 3.960 0.000 0.000 0.231 90 G HA3 -0.212 3.748 3.960 0.000 0.000 0.231 90 G C 0.252 175.127 174.900 -0.041 0.000 0.984 90 G CA 0.056 45.112 45.100 -0.073 0.000 0.660 90 G HN 0.742 nan 8.290 nan 0.000 0.525 91 T N 0.521 115.048 114.554 -0.045 0.000 2.897 91 T HA 0.527 4.877 4.350 0.000 0.000 0.294 91 T C 0.318 175.062 174.700 0.073 0.000 1.004 91 T CA 0.030 62.148 62.100 0.031 0.000 1.106 91 T CB 2.178 71.096 68.868 0.083 0.000 0.949 91 T HN 0.515 nan 8.240 nan 0.000 0.520 92 V N 4.249 124.192 119.914 0.049 0.000 2.448 92 V HA 0.537 4.657 4.120 0.000 0.000 0.295 92 V C 0.037 175.993 176.094 -0.230 0.000 1.025 92 V CA -0.886 61.397 62.300 -0.030 0.000 0.859 92 V CB 1.479 33.276 31.823 -0.043 0.000 0.988 92 V HN 0.782 nan 8.190 nan 0.000 0.431 93 V N 1.631 121.283 119.914 -0.436 0.000 2.581 93 V HA 0.729 4.849 4.120 0.000 0.000 0.303 93 V C -0.409 175.166 176.094 -0.865 0.000 1.041 93 V CA -0.580 61.099 62.300 -1.036 0.000 0.907 93 V CB 1.808 33.032 31.823 -1.000 0.000 0.994 93 V HN 0.936 nan 8.190 nan 0.000 0.442 94 E N 2.422 121.971 120.200 -1.084 0.000 2.191 94 E HA 0.527 4.877 4.350 0.000 0.000 0.274 94 E C -1.801 174.596 176.600 -0.337 0.000 0.948 94 E CA -0.734 55.397 56.400 -0.448 0.000 0.802 94 E CB 1.691 31.286 29.700 -0.175 0.000 1.137 94 E HN 0.798 nan 8.360 nan 0.000 0.397 95 Y N 1.210 121.406 120.300 -0.173 0.000 2.487 95 Y HA 0.240 4.791 4.550 0.000 0.000 0.337 95 Y C 0.062 176.023 175.900 0.102 0.000 1.076 95 Y CA -0.618 57.485 58.100 0.004 0.000 1.115 95 Y CB 1.675 40.236 38.460 0.169 0.000 1.235 95 Y HN 0.473 nan 8.280 nan 0.000 0.468 96 E N 0.286 120.642 120.200 0.261 0.000 2.277 96 E HA 0.537 4.887 4.350 0.000 0.000 0.266 96 E C -1.338 175.348 176.600 0.144 0.000 0.901 96 E CA -0.959 55.547 56.400 0.176 0.000 0.782 96 E CB 1.435 31.195 29.700 0.100 0.000 1.228 96 E HN 0.437 nan 8.360 nan 0.000 0.424 97 c N 2.065 120.720 118.600 0.092 0.000 2.653 97 c HA 0.198 4.769 4.570 0.000 0.000 0.421 97 c C 0.841 174.950 174.090 0.033 0.000 1.334 97 c CA -0.192 56.152 56.329 0.026 0.000 1.885 97 c CB -0.690 41.842 42.510 0.037 0.000 2.645 97 c HN 0.635 nan 8.230 nan 0.000 0.601 98 R N 3.340 123.848 120.500 0.013 0.000 2.546 98 R HA 0.401 4.741 4.340 0.000 0.000 0.266 98 R C -2.370 174.020 176.300 0.149 0.000 1.086 98 R CA -1.023 55.115 56.100 0.064 0.000 1.160 98 R CB 0.721 31.036 30.300 0.024 0.000 1.138 98 R HN 0.500 nan 8.270 nan 0.000 0.567 99 P HA 0.155 nan 4.420 nan 0.000 0.292 99 P C -0.894 176.259 177.300 -0.245 0.000 1.287 99 P CA -0.358 62.681 63.100 -0.102 0.000 0.800 99 P CB 1.348 32.982 31.700 -0.109 0.000 0.945 100 G N 3.104 111.364 108.800 -0.900 0.000 3.565 100 G HA2 0.477 4.437 3.960 0.000 0.000 0.346 100 G HA3 0.477 4.437 3.960 0.000 0.000 0.346 100 G C -1.081 173.421 174.900 -0.665 0.000 1.363 100 G CA -0.216 44.426 45.100 -0.763 0.000 1.134 100 G HN 0.331 nan 8.290 nan 0.000 0.471 101 Y N 0.538 120.708 120.300 -0.217 0.000 2.587 101 Y HA 0.706 5.256 4.550 0.000 0.000 0.337 101 Y C 0.703 176.542 175.900 -0.103 0.000 1.065 101 Y CA -1.240 56.788 58.100 -0.121 0.000 1.126 101 Y CB 2.071 40.471 38.460 -0.100 0.000 1.279 101 Y HN 0.482 nan 8.280 nan 0.000 0.489 102 R N 0.720 121.271 120.500 0.085 0.000 2.837 102 R HA 0.610 4.950 4.340 0.000 0.000 0.271 102 R C -1.057 175.263 176.300 0.034 0.000 0.993 102 R CA -1.197 54.923 56.100 0.033 0.000 0.931 102 R CB 1.499 31.802 30.300 0.004 0.000 1.206 102 R HN 0.499 nan 8.270 nan 0.000 0.474 103 R N 1.247 121.770 120.500 0.038 0.000 2.438 103 R HA 0.047 4.387 4.340 0.000 0.000 0.287 103 R C -0.441 175.890 176.300 0.053 0.000 1.077 103 R CA -0.257 55.878 56.100 0.058 0.000 1.034 103 R CB 0.886 31.231 30.300 0.076 0.000 0.993 103 R HN 0.641 nan 8.270 nan 0.000 0.459 104 E N 4.896 125.139 120.200 0.071 0.000 2.206 104 E HA 0.234 4.584 4.350 0.000 0.000 0.244 104 E C -1.879 174.764 176.600 0.071 0.000 1.055 104 E CA -2.522 53.915 56.400 0.061 0.000 0.970 104 E CB 0.665 30.400 29.700 0.058 0.000 1.256 104 E HN 0.240 nan 8.360 nan 0.000 0.456 105 P HA -0.300 nan 4.420 nan 0.000 0.222 105 P C 0.838 178.161 177.300 0.037 0.000 1.157 105 P CA 2.003 65.129 63.100 0.044 0.000 0.905 105 P CB 0.039 31.758 31.700 0.031 0.000 0.792 106 S N -2.131 113.590 115.700 0.034 0.000 2.595 106 S HA 0.003 4.473 4.470 0.000 0.000 0.235 106 S C 0.744 175.363 174.600 0.030 0.000 0.974 106 S CA 0.498 58.713 58.200 0.026 0.000 0.942 106 S CB -0.760 62.453 63.200 0.022 0.000 0.766 106 S HN 0.054 nan 8.310 nan 0.000 0.536 107 L N 1.176 122.430 121.223 0.051 0.000 2.346 107 L HA 0.485 4.825 4.340 0.000 0.000 0.274 107 L C 0.099 176.991 176.870 0.037 0.000 1.007 107 L CA -0.583 54.297 54.840 0.066 0.000 0.818 107 L CB 1.889 44.027 42.059 0.132 0.000 1.284 107 L HN 0.068 nan 8.230 nan 0.000 0.424 108 S N 3.377 119.051 115.700 -0.044 0.000 2.474 108 S HA 0.316 4.786 4.470 0.000 0.000 0.276 108 S C -1.694 172.609 174.600 -0.494 0.000 1.227 108 S CA -1.125 56.973 58.200 -0.170 0.000 1.050 108 S CB 0.780 63.888 63.200 -0.153 0.000 0.939 108 S HN 0.419 nan 8.310 nan 0.000 0.490 109 P HA 0.194 nan 4.420 nan 0.000 0.256 109 P C -0.759 176.040 177.300 -0.836 0.000 1.384 109 P CA -0.024 62.297 63.100 -1.297 0.000 0.879 109 P CB -0.035 31.501 31.700 -0.272 0.000 1.403 110 K N 0.367 120.440 120.400 -0.544 0.000 2.164 110 K HA 0.567 4.887 4.320 0.000 0.000 0.258 110 K C -0.239 176.206 176.600 -0.259 0.000 0.951 110 K CA -0.826 55.267 56.287 -0.322 0.000 0.844 110 K CB 2.077 34.444 32.500 -0.222 0.000 1.099 110 K HN 0.008 nan 8.250 nan 0.000 0.435 111 L N 1.128 122.241 121.223 -0.182 0.000 2.333 111 L HA 0.509 4.849 4.340 0.000 0.000 0.269 111 L C -0.328 176.607 176.870 0.108 0.000 1.010 111 L CA -0.705 54.099 54.840 -0.060 0.000 0.818 111 L CB 2.441 44.419 42.059 -0.135 0.000 1.306 111 L HN 0.634 nan 8.230 nan 0.000 0.430 112 T N 0.448 115.165 114.554 0.272 0.000 2.876 112 T HA 0.163 4.513 4.350 0.000 0.000 0.289 112 T C -0.947 173.820 174.700 0.111 0.000 1.014 112 T CA -0.307 61.925 62.100 0.220 0.000 0.986 112 T CB 1.681 70.578 68.868 0.049 0.000 1.021 112 T HN 0.620 nan 8.240 nan 0.000 0.458 113 c N 6.409 124.884 118.600 -0.208 0.000 2.442 113 c HA 0.513 5.083 4.570 0.000 0.000 0.362 113 c C 0.227 174.117 174.090 -0.333 0.000 1.242 113 c CA -0.736 55.211 56.329 -0.638 0.000 1.741 113 c CB -2.114 39.970 42.510 -0.711 0.000 2.378 113 c HN 0.609 nan 8.230 nan 0.000 0.549 114 L N 5.194 126.235 121.223 -0.302 0.000 2.475 114 L HA 0.215 4.555 4.340 0.000 0.000 0.253 114 L C 1.790 178.547 176.870 -0.187 0.000 1.198 114 L CA 0.555 55.284 54.840 -0.186 0.000 0.814 114 L CB 0.014 41.991 42.059 -0.137 0.000 1.134 114 L HN 0.718 nan 8.230 nan 0.000 0.478 115 Q N 0.830 120.551 119.800 -0.132 0.000 2.135 115 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 115 Q C 0.950 176.872 176.000 -0.130 0.000 0.981 115 Q CA 1.560 57.291 55.803 -0.121 0.000 0.856 115 Q CB 0.011 28.698 28.738 -0.085 0.000 0.902 115 Q HN 0.726 nan 8.270 nan 0.000 0.425 116 N N 0.386 119.013 118.700 -0.123 0.000 2.485 116 N HA -0.070 4.670 4.740 0.000 0.000 0.199 116 N C 0.101 175.520 175.510 -0.151 0.000 1.236 116 N CA 0.162 53.143 53.050 -0.114 0.000 0.852 116 N CB -0.577 37.858 38.487 -0.086 0.000 1.018 116 N HN 0.242 nan 8.380 nan 0.000 0.457 117 L N -1.583 119.516 121.223 -0.207 0.000 3.601 117 L HA -0.293 4.047 4.340 0.000 0.000 0.469 117 L C -0.409 176.279 176.870 -0.303 0.000 1.294 117 L CA 0.758 55.433 54.840 -0.274 0.000 0.829 117 L CB -1.771 40.150 42.059 -0.230 0.000 1.628 117 L HN 0.326 nan 8.230 nan 0.000 0.868 118 K N -0.986 119.214 120.400 -0.333 0.000 2.444 118 K HA 0.562 4.882 4.320 0.000 0.000 0.252 118 K C -0.907 175.460 176.600 -0.388 0.000 0.993 118 K CA -0.777 55.337 56.287 -0.289 0.000 0.847 118 K CB 1.553 33.981 32.500 -0.120 0.000 1.340 118 K HN 0.072 nan 8.250 nan 0.000 0.446 119 W N 1.747 123.019 121.300 -0.046 0.000 2.316 119 W HA 0.174 4.834 4.660 0.000 0.000 0.311 119 W C 0.478 176.964 176.519 -0.056 0.000 1.217 119 W CA -0.389 56.920 57.345 -0.061 0.000 1.199 119 W CB 1.205 30.631 29.460 -0.056 0.000 1.202 119 W HN 0.496 nan 8.180 nan 0.000 0.528 120 S N 1.554 117.389 115.700 0.224 0.000 2.558 120 S HA 0.025 4.495 4.470 0.000 0.000 0.291 120 S C 0.312 174.966 174.600 0.091 0.000 1.306 120 S CA -0.643 57.619 58.200 0.103 0.000 1.056 120 S CB 0.435 63.678 63.200 0.071 0.000 0.836 120 S HN 0.430 nan 8.310 nan 0.000 0.504 121 T N 3.232 117.814 114.554 0.047 0.000 2.905 121 T HA 0.372 4.722 4.350 0.000 0.000 0.299 121 T C 0.719 175.428 174.700 0.015 0.000 1.024 121 T CA 0.551 62.669 62.100 0.030 0.000 1.151 121 T CB -0.060 68.817 68.868 0.016 0.000 0.987 121 T HN 0.982 nan 8.240 nan 0.000 0.535 122 A N 3.332 126.156 122.820 0.007 0.000 2.286 122 A HA 0.714 5.034 4.320 0.000 0.000 0.286 122 A C 0.310 177.923 177.584 0.049 0.000 1.097 122 A CA -0.690 51.356 52.037 0.015 0.000 0.821 122 A CB 0.458 19.459 19.000 0.002 0.000 1.076 122 A HN 0.863 nan 8.150 nan 0.000 0.490 123 V N -1.704 118.287 119.914 0.128 0.000 3.113 123 V HA 0.664 4.784 4.120 0.000 0.000 0.316 123 V C -0.373 175.824 176.094 0.172 0.000 1.125 123 V CA -0.936 61.436 62.300 0.119 0.000 1.026 123 V CB 1.476 33.354 31.823 0.093 0.000 1.080 123 V HN 0.695 nan 8.190 nan 0.000 0.444 124 E N 1.742 121.976 120.200 0.056 0.000 2.323 124 E HA 0.212 4.562 4.350 0.000 0.000 0.313 124 E C 0.355 176.951 176.600 -0.007 0.000 1.236 124 E CA 0.093 56.467 56.400 -0.044 0.000 1.333 124 E CB -0.836 28.845 29.700 -0.032 0.000 1.138 124 E HN 0.739 nan 8.360 nan 0.000 0.492 125 F N -2.372 117.535 119.950 -0.071 0.000 2.615 125 F HA 0.184 4.711 4.527 0.000 0.000 0.297 125 F C 0.573 176.352 175.800 -0.036 0.000 1.124 125 F CA -0.595 57.374 58.000 -0.052 0.000 1.451 125 F CB 0.175 39.137 39.000 -0.064 0.000 1.103 125 F HN 0.010 nan 8.300 nan 0.000 0.569 126 c N 3.203 121.452 118.600 -0.585 0.000 2.294 126 c HA 0.401 4.971 4.570 0.000 0.000 0.319 126 c C 0.238 174.245 174.090 -0.139 0.000 1.164 126 c CA -1.234 54.882 56.329 -0.354 0.000 1.497 126 c CB -0.402 41.775 42.510 -0.554 0.000 2.061 126 c HN 0.275 nan 8.230 nan 0.000 0.438 127 K N 1.806 122.209 120.400 0.005 0.000 2.126 127 K HA 0.297 4.617 4.320 0.000 0.000 0.257 127 K C 0.207 176.911 176.600 0.174 0.000 1.007 127 K CA -0.364 55.969 56.287 0.077 0.000 0.928 127 K CB 0.786 33.306 32.500 0.033 0.000 1.013 127 K HN 0.539 nan 8.250 nan 0.000 0.473 128 K N 2.177 122.656 120.400 0.131 0.000 2.350 128 K HA 0.044 4.364 4.320 0.000 0.000 0.279 128 K C -0.316 176.244 176.600 -0.066 0.000 1.027 128 K CA 0.217 56.486 56.287 -0.030 0.000 0.969 128 K CB 0.714 33.204 32.500 -0.016 0.000 0.954 128 K HN 0.302 nan 8.250 nan 0.000 0.474 129 K N 1.220 121.527 120.400 -0.156 0.000 2.326 129 K HA 0.028 4.348 4.320 0.000 0.000 0.275 129 K C 0.133 176.675 176.600 -0.096 0.000 1.018 129 K CA 0.014 56.223 56.287 -0.130 0.000 0.962 129 K CB 1.103 33.478 32.500 -0.209 0.000 0.953 129 K HN 0.382 nan 8.250 nan 0.000 0.475 130 S N 1.266 116.919 115.700 -0.077 0.000 2.584 130 S HA 0.172 4.642 4.470 0.000 0.000 0.273 130 S C -0.324 174.206 174.600 -0.116 0.000 1.311 130 S CA -0.848 57.311 58.200 -0.068 0.000 1.034 130 S CB 0.514 63.697 63.200 -0.028 0.000 0.939 130 S HN 0.596 nan 8.310 nan 0.000 0.513 131 c N 4.380 122.884 118.600 -0.159 0.000 2.351 131 c HA 0.653 5.223 4.570 0.000 0.000 0.359 131 c C -2.197 171.860 174.090 -0.054 0.000 1.193 131 c CA -1.673 54.472 56.329 -0.306 0.000 2.270 131 c CB 0.515 42.515 42.510 -0.851 0.000 2.369 131 c HN 0.694 nan 8.230 nan 0.000 0.553 132 P HA 0.023 nan 4.420 nan 0.000 0.268 132 P C -0.479 177.069 177.300 0.413 0.000 1.208 132 P CA 0.049 63.264 63.100 0.191 0.000 0.777 132 P CB 0.302 32.125 31.700 0.204 0.000 0.875 133 N N 3.015 121.863 118.700 0.247 0.000 2.411 133 N HA -0.044 4.696 4.740 0.000 0.000 0.261 133 N C -1.316 174.305 175.510 0.185 0.000 1.248 133 N CA -0.820 52.352 53.050 0.204 0.000 0.885 133 N CB 0.186 38.733 38.487 0.100 0.000 1.062 133 N HN 0.198 nan 8.380 nan 0.000 0.471 134 P HA -0.059 nan 4.420 nan 0.000 0.216 134 P C 0.776 177.988 177.300 -0.146 0.000 1.150 134 P CA 1.501 64.458 63.100 -0.237 0.000 0.843 134 P CB 0.020 31.525 31.700 -0.325 0.000 0.787 135 G N -1.383 107.376 108.800 -0.068 0.000 2.578 135 G HA2 -0.161 3.799 3.960 0.000 0.000 0.232 135 G HA3 -0.161 3.799 3.960 0.000 0.000 0.232 135 G C -0.778 174.072 174.900 -0.083 0.000 1.176 135 G CA -0.093 44.969 45.100 -0.064 0.000 0.968 135 G HN 0.375 nan 8.290 nan 0.000 0.583 136 E N -1.196 118.941 120.200 -0.106 0.000 2.430 136 E HA 0.686 5.036 4.350 0.000 0.000 0.279 136 E C -1.265 175.246 176.600 -0.147 0.000 1.003 136 E CA -0.744 55.590 56.400 -0.109 0.000 0.801 136 E CB 2.376 32.027 29.700 -0.082 0.000 1.313 136 E HN 0.559 nan 8.360 nan 0.000 0.459 137 I N 1.943 122.424 120.570 -0.147 0.000 2.439 137 I HA 0.345 4.515 4.170 0.000 0.000 0.285 137 I C -0.612 175.408 176.117 -0.161 0.000 1.021 137 I CA -0.905 60.291 61.300 -0.172 0.000 1.091 137 I CB 1.363 39.246 38.000 -0.196 0.000 1.242 137 I HN 0.191 nan 8.210 nan 0.000 0.439 138 R N 6.302 126.705 120.500 -0.162 0.000 2.483 138 R HA 0.055 4.395 4.340 0.000 0.000 0.329 138 R C 0.275 176.401 176.300 -0.290 0.000 0.961 138 R CA 0.597 56.587 56.100 -0.184 0.000 1.041 138 R CB -0.797 29.414 30.300 -0.148 0.000 0.930 138 R HN 0.685 nan 8.270 nan 0.000 0.413 139 N N 1.175 119.666 118.700 -0.348 0.000 2.818 139 N HA -0.161 4.579 4.740 0.000 0.000 0.250 139 N C -0.129 175.150 175.510 -0.384 0.000 1.108 139 N CA 1.484 54.185 53.050 -0.582 0.000 0.745 139 N CB -1.206 36.453 38.487 -1.380 0.000 1.104 139 N HN 0.739 nan 8.380 nan 0.000 0.557 140 G N -0.934 107.735 108.800 -0.218 0.000 2.788 140 G HA2 0.730 4.690 3.960 0.000 0.000 0.293 140 G HA3 0.730 4.690 3.960 0.000 0.000 0.293 140 G C -1.399 173.448 174.900 -0.089 0.000 1.392 140 G CA -0.446 44.578 45.100 -0.126 0.000 0.810 140 G HN 0.047 nan 8.290 nan 0.000 0.508 141 Q N -0.985 118.788 119.800 -0.045 0.000 2.416 141 Q HA 0.519 4.859 4.340 0.000 0.000 0.281 141 Q C -1.208 174.804 176.000 0.021 0.000 1.067 141 Q CA -0.712 55.075 55.803 -0.026 0.000 0.809 141 Q CB 3.187 31.913 28.738 -0.022 0.000 1.418 141 Q HN 0.441 nan 8.270 nan 0.000 0.411 142 I N 1.472 122.051 120.570 0.015 0.000 2.382 142 I HA 0.211 4.381 4.170 0.000 0.000 0.285 142 I C -0.776 175.336 176.117 -0.008 0.000 1.007 142 I CA -0.741 60.596 61.300 0.061 0.000 1.142 142 I CB 1.357 39.375 38.000 0.030 0.000 1.289 142 I HN 0.512 nan 8.210 nan 0.000 0.453 143 D N 7.072 127.450 120.400 -0.037 0.000 2.339 143 D HA 0.205 4.845 4.640 0.000 0.000 0.241 143 D C -0.586 175.653 176.300 -0.102 0.000 1.183 143 D CA -0.139 53.819 54.000 -0.070 0.000 0.859 143 D CB 1.307 42.058 40.800 -0.082 0.000 1.067 143 D HN 0.151 nan 8.370 nan 0.000 0.484 144 V N 8.096 127.967 119.914 -0.071 0.000 2.240 144 V HA 0.200 4.320 4.120 0.000 0.000 0.265 144 V C -0.928 175.139 176.094 -0.044 0.000 1.073 144 V CA -0.983 61.280 62.300 -0.061 0.000 0.857 144 V CB 0.830 32.637 31.823 -0.027 0.000 1.114 144 V HN 0.577 nan 8.190 nan 0.000 0.469 145 P HA -0.010 nan 4.420 nan 0.000 0.215 145 P C 0.884 178.165 177.300 -0.032 0.000 1.157 145 P CA 1.196 64.266 63.100 -0.050 0.000 0.863 145 P CB 0.482 32.141 31.700 -0.068 0.000 0.787 146 G N -1.056 107.727 108.800 -0.028 0.000 4.876 146 G HA2 0.520 4.480 3.960 0.000 0.000 0.304 146 G HA3 0.520 4.480 3.960 0.000 0.000 0.304 146 G C 0.259 175.162 174.900 0.004 0.000 1.396 146 G CA 0.135 45.226 45.100 -0.015 0.000 0.978 146 G HN 0.522 nan 8.290 nan 0.000 0.565 147 G N 0.614 109.427 108.800 0.021 0.000 2.750 147 G HA2 -0.052 3.908 3.960 0.000 0.000 0.228 147 G HA3 -0.052 3.908 3.960 0.000 0.000 0.228 147 G C 0.386 175.348 174.900 0.103 0.000 1.367 147 G CA 0.029 45.157 45.100 0.046 0.000 0.871 147 G HN 1.498 nan 8.290 nan 0.000 0.560 148 I N -2.504 118.140 120.570 0.124 0.000 3.241 148 I HA 0.567 4.737 4.170 0.000 0.000 0.333 148 I C 0.423 176.552 176.117 0.020 0.000 1.534 148 I CA -0.727 60.704 61.300 0.218 0.000 0.979 148 I CB -0.033 38.192 38.000 0.376 0.000 1.497 148 I HN 0.377 nan 8.210 nan 0.000 0.530 149 L N 0.327 121.542 121.223 -0.014 0.000 2.448 149 L HA 0.459 4.799 4.340 0.000 0.000 0.258 149 L C 0.205 177.030 176.870 -0.075 0.000 1.104 149 L CA -0.984 53.826 54.840 -0.051 0.000 0.800 149 L CB 0.555 42.599 42.059 -0.025 0.000 1.241 149 L HN 0.142 nan 8.230 nan 0.000 0.472 150 F N 1.461 121.269 119.950 -0.237 0.000 2.612 150 F HA 0.237 4.764 4.527 -0.000 0.000 0.389 150 F C 1.076 176.773 175.800 -0.173 0.000 1.055 150 F CA 0.787 58.628 58.000 -0.265 0.000 1.232 150 F CB -0.190 38.578 39.000 -0.386 0.000 1.044 150 F HN 0.610 nan 8.300 nan 0.000 0.560 151 G N 3.520 111.979 108.800 -0.567 0.000 2.199 151 G HA2 -0.117 3.843 3.960 0.000 0.000 0.254 151 G HA3 -0.117 3.843 3.960 0.000 0.000 0.254 151 G C 0.427 175.245 174.900 -0.135 0.000 0.982 151 G CA 0.165 44.971 45.100 -0.489 0.000 0.632 151 G HN 1.404 nan 8.290 nan 0.000 0.529 152 A N -0.540 122.215 122.820 -0.108 0.000 2.409 152 A HA 0.680 5.000 4.320 0.000 0.000 0.246 152 A C 0.593 178.158 177.584 -0.032 0.000 1.099 152 A CA 1.559 53.576 52.037 -0.033 0.000 0.789 152 A CB 0.481 19.503 19.000 0.036 0.000 1.053 152 A HN 0.913 nan 8.150 nan 0.000 0.503 153 T N 0.297 114.787 114.554 -0.107 0.000 2.909 153 T HA 0.600 4.950 4.350 0.000 0.000 0.299 153 T C -0.628 173.936 174.700 -0.226 0.000 1.073 153 T CA -0.081 61.814 62.100 -0.342 0.000 0.999 153 T CB 0.878 69.354 68.868 -0.653 0.000 1.098 153 T HN 0.874 nan 8.240 nan 0.000 0.477 154 I N -0.052 120.309 120.570 -0.349 0.000 2.686 154 I HA 0.854 5.024 4.170 0.000 0.000 0.295 154 I C -0.461 175.257 176.117 -0.666 0.000 1.114 154 I CA -0.909 60.140 61.300 -0.417 0.000 1.038 154 I CB 2.488 40.209 38.000 -0.464 0.000 1.238 154 I HN 0.626 nan 8.210 nan 0.000 0.420 155 S N 3.619 118.972 115.700 -0.578 0.000 2.648 155 S HA 0.783 5.253 4.470 0.000 0.000 0.305 155 S C -0.884 173.381 174.600 -0.557 0.000 1.094 155 S CA -0.706 57.088 58.200 -0.676 0.000 0.983 155 S CB 1.683 64.676 63.200 -0.345 0.000 1.101 155 S HN 0.586 nan 8.310 nan 0.000 0.514 156 F N 0.731 120.619 119.950 -0.104 0.000 2.579 156 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 156 F C 0.653 176.410 175.800 -0.071 0.000 1.058 156 F CA -0.721 57.222 58.000 -0.095 0.000 0.944 156 F CB 2.387 41.333 39.000 -0.090 0.000 1.245 156 F HN 0.895 nan 8.300 nan 0.000 0.477 157 S N -0.007 115.779 115.700 0.143 0.000 2.588 157 S HA 0.707 5.177 4.470 0.000 0.000 0.269 157 S C -1.674 172.945 174.600 0.032 0.000 1.157 157 S CA -0.839 57.395 58.200 0.057 0.000 0.824 157 S CB 1.358 64.570 63.200 0.019 0.000 1.126 157 S HN 0.718 nan 8.310 nan 0.000 0.464 158 c N 1.484 120.098 118.600 0.023 0.000 2.529 158 c HA 0.605 5.175 4.570 0.000 0.000 0.329 158 c C 0.669 174.771 174.090 0.021 0.000 1.194 158 c CA -0.672 55.669 56.329 0.021 0.000 1.779 158 c CB 0.786 43.340 42.510 0.072 0.000 2.322 158 c HN 1.022 nan 8.230 nan 0.000 0.500 159 N N 0.442 119.150 118.700 0.014 0.000 2.444 159 N HA 0.160 4.900 4.740 0.000 0.000 0.255 159 N C -0.286 175.290 175.510 0.108 0.000 1.255 159 N CA -0.031 53.043 53.050 0.040 0.000 0.933 159 N CB 0.413 38.900 38.487 -0.001 0.000 1.143 159 N HN 0.616 nan 8.380 nan 0.000 0.453 160 T N 1.044 115.606 114.554 0.013 0.000 2.800 160 T HA 0.146 4.496 4.350 0.000 0.000 0.283 160 T C 1.232 175.810 174.700 -0.204 0.000 0.999 160 T CA 1.367 63.369 62.100 -0.164 0.000 1.176 160 T CB -0.252 68.466 68.868 -0.249 0.000 0.973 160 T HN 0.827 nan 8.240 nan 0.000 0.519 161 G N 2.845 111.436 108.800 -0.348 0.000 2.179 161 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 161 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 161 G C -0.298 174.237 174.900 -0.608 0.000 0.990 161 G CA -0.484 44.351 45.100 -0.442 0.000 0.646 161 G HN 0.677 nan 8.290 nan 0.000 0.517 162 Y N -0.289 119.934 120.300 -0.130 0.000 2.536 162 Y HA 0.731 5.281 4.550 -0.000 0.000 0.347 162 Y C 0.270 176.141 175.900 -0.049 0.000 1.000 162 Y CA -1.070 56.973 58.100 -0.095 0.000 1.051 162 Y CB 1.890 40.305 38.460 -0.075 0.000 1.259 162 Y HN -0.004 nan 8.280 nan 0.000 0.468 163 K N 2.730 123.225 120.400 0.158 0.000 2.323 163 K HA 0.415 4.735 4.320 0.000 0.000 0.259 163 K C -1.160 175.621 176.600 0.302 0.000 0.947 163 K CA -0.792 55.607 56.287 0.187 0.000 0.819 163 K CB 1.410 34.058 32.500 0.246 0.000 1.109 163 K HN 0.739 nan 8.250 nan 0.000 0.429 164 L N 4.286 125.600 121.223 0.151 0.000 2.499 164 L HA 0.186 4.526 4.340 0.000 0.000 0.273 164 L C -1.281 175.652 176.870 0.105 0.000 1.195 164 L CA 0.340 55.259 54.840 0.132 0.000 0.882 164 L CB 0.110 42.198 42.059 0.049 0.000 1.133 164 L HN 0.499 nan 8.230 nan 0.000 0.483 165 F N 4.787 124.731 119.950 -0.011 0.000 2.553 165 F HA 0.707 5.234 4.527 0.000 0.000 0.335 165 F C 0.596 176.391 175.800 -0.008 0.000 1.148 165 F CA 0.297 58.292 58.000 -0.008 0.000 0.963 165 F CB 1.473 40.465 39.000 -0.013 0.000 1.217 165 F HN 0.708 nan 8.300 nan 0.000 0.441 166 G N 1.219 110.062 108.800 0.072 0.000 2.255 166 G HA2 0.003 3.963 3.960 0.000 0.000 0.216 166 G HA3 0.003 3.963 3.960 0.000 0.000 0.216 166 G C -1.028 173.918 174.900 0.076 0.000 1.307 166 G CA -0.891 44.252 45.100 0.072 0.000 1.162 166 G HN 0.518 nan 8.290 nan 0.000 0.494 167 S N 0.140 115.915 115.700 0.125 0.000 2.572 167 S HA 0.444 4.914 4.470 0.000 0.000 0.279 167 S C 1.594 176.377 174.600 0.305 0.000 1.341 167 S CA 0.678 58.994 58.200 0.193 0.000 1.043 167 S CB 1.380 64.732 63.200 0.253 0.000 0.887 167 S HN 1.528 nan 8.310 nan 0.000 0.516 168 T N -2.016 112.638 114.554 0.167 0.000 3.022 168 T HA 0.266 4.616 4.350 0.000 0.000 0.250 168 T C 0.558 175.121 174.700 -0.228 0.000 1.060 168 T CA 0.202 62.354 62.100 0.086 0.000 1.013 168 T CB -0.161 68.710 68.868 0.004 0.000 0.982 168 T HN 0.679 nan 8.240 nan 0.000 0.508 169 S N -0.416 115.109 115.700 -0.293 0.000 2.625 169 S HA 0.728 5.198 4.470 0.000 0.000 0.271 169 S C -1.243 173.159 174.600 -0.329 0.000 1.161 169 S CA -0.770 57.064 58.200 -0.610 0.000 0.820 169 S CB 1.991 64.983 63.200 -0.346 0.000 1.137 169 S HN 0.139 nan 8.310 nan 0.000 0.470 170 S N 0.154 115.640 115.700 -0.356 0.000 2.572 170 S HA 0.712 5.183 4.470 0.000 0.000 0.274 170 S C -1.909 172.781 174.600 0.150 0.000 1.150 170 S CA -0.582 57.653 58.200 0.059 0.000 0.944 170 S CB 0.427 63.728 63.200 0.168 0.000 1.071 170 S HN 0.533 nan 8.310 nan 0.000 0.479 171 F N 2.211 122.322 119.950 0.268 0.000 2.421 171 F HA 0.427 4.954 4.527 0.000 0.000 0.337 171 F C 0.715 176.651 175.800 0.226 0.000 1.105 171 F CA -0.499 57.637 58.000 0.226 0.000 1.049 171 F CB 1.165 40.216 39.000 0.085 0.000 1.139 171 F HN 0.558 nan 8.300 nan 0.000 0.479 172 c N 7.017 125.723 118.600 0.176 0.000 2.345 172 c HA 0.559 5.129 4.570 0.000 0.000 0.349 172 c C -0.422 173.703 174.090 0.059 0.000 1.130 172 c CA -0.628 55.566 56.329 -0.225 0.000 1.574 172 c CB -2.382 39.785 42.510 -0.572 0.000 2.108 172 c HN 0.496 nan 8.230 nan 0.000 0.516 173 L N 6.393 127.676 121.223 0.099 0.000 2.358 173 L HA 0.561 4.901 4.340 0.000 0.000 0.268 173 L C 0.444 177.379 176.870 0.108 0.000 1.032 173 L CA -0.773 54.185 54.840 0.196 0.000 0.805 173 L CB 0.870 43.004 42.059 0.125 0.000 1.253 173 L HN 0.529 nan 8.230 nan 0.000 0.452 174 I N 1.237 121.856 120.570 0.082 0.000 2.379 174 I HA 0.223 4.393 4.170 0.000 0.000 0.290 174 I C -0.259 175.815 176.117 -0.071 0.000 1.063 174 I CA 0.375 61.585 61.300 -0.151 0.000 1.351 174 I CB 0.874 38.693 38.000 -0.303 0.000 1.410 174 I HN 0.617 nan 8.210 nan 0.000 0.505 175 S N 6.425 122.077 115.700 -0.081 0.000 2.594 175 S HA 0.637 5.107 4.470 0.000 0.000 0.322 175 S C 0.653 175.222 174.600 -0.052 0.000 1.085 175 S CA 0.318 58.491 58.200 -0.044 0.000 1.116 175 S CB 0.576 63.761 63.200 -0.024 0.000 0.979 175 S HN 1.297 nan 8.310 nan 0.000 0.465 176 G N 4.705 113.479 108.800 -0.042 0.000 2.793 176 G HA2 -0.399 3.562 3.960 0.000 0.000 0.334 176 G HA3 -0.399 3.562 3.960 0.000 0.000 0.334 176 G C 1.202 176.068 174.900 -0.055 0.000 1.186 176 G CA 1.082 46.159 45.100 -0.038 0.000 0.960 176 G HN 1.776 nan 8.290 nan 0.000 0.562 177 S N 0.288 115.955 115.700 -0.054 0.000 2.548 177 S HA 0.541 5.011 4.470 0.000 0.000 0.215 177 S C 0.984 175.531 174.600 -0.088 0.000 0.976 177 S CA 1.346 59.509 58.200 -0.061 0.000 0.908 177 S CB 0.102 63.276 63.200 -0.042 0.000 0.781 177 S HN 2.159 nan 8.310 nan 0.000 0.519 178 S N 0.451 116.085 115.700 -0.111 0.000 3.497 178 S HA 0.676 5.146 4.470 0.000 0.000 0.319 178 S C -0.992 173.490 174.600 -0.198 0.000 1.195 178 S CA -0.225 57.883 58.200 -0.152 0.000 1.118 178 S CB 0.738 63.868 63.200 -0.116 0.000 1.495 178 S HN 0.790 nan 8.310 nan 0.000 0.655 179 V N -0.298 119.494 119.914 -0.204 0.000 2.495 179 V HA 0.939 5.060 4.120 0.000 0.000 0.298 179 V C -1.019 174.952 176.094 -0.206 0.000 1.031 179 V CA -0.408 61.766 62.300 -0.211 0.000 0.871 179 V CB 0.800 32.486 31.823 -0.228 0.000 0.988 179 V HN 0.946 nan 8.190 nan 0.000 0.432 180 Q N 2.543 122.235 119.800 -0.180 0.000 2.379 180 Q HA 0.555 4.895 4.340 0.000 0.000 0.278 180 Q C -1.630 174.287 176.000 -0.138 0.000 1.068 180 Q CA -0.432 55.268 55.803 -0.171 0.000 0.816 180 Q CB 2.187 30.903 28.738 -0.036 0.000 1.387 180 Q HN 0.835 nan 8.270 nan 0.000 0.413 181 W N 2.444 123.791 121.300 0.079 0.000 2.322 181 W HA 0.072 4.732 4.660 0.000 0.000 0.328 181 W C 1.617 178.202 176.519 0.111 0.000 1.395 181 W CA 0.577 57.984 57.345 0.103 0.000 1.267 181 W CB 0.602 30.123 29.460 0.103 0.000 1.259 181 W HN 0.870 nan 8.180 nan 0.000 0.560 182 S N 1.086 117.009 115.700 0.372 0.000 2.365 182 S HA -0.184 4.286 4.470 0.000 0.000 0.225 182 S C 0.274 175.017 174.600 0.239 0.000 1.039 182 S CA 1.189 59.546 58.200 0.262 0.000 1.033 182 S CB -0.173 63.192 63.200 0.275 0.000 0.887 182 S HN 0.508 nan 8.310 nan 0.000 0.447 183 D N 2.392 122.964 120.400 0.286 0.000 2.342 183 D HA 0.479 5.119 4.640 0.000 0.000 0.243 183 D C -2.732 173.696 176.300 0.213 0.000 1.019 183 D CA -1.631 52.506 54.000 0.228 0.000 0.864 183 D CB 1.903 42.845 40.800 0.237 0.000 1.315 183 D HN 0.243 nan 8.370 nan 0.000 0.468 184 P HA 0.147 nan 4.420 nan 0.000 0.274 184 P C -0.274 176.995 177.300 -0.053 0.000 1.256 184 P CA -0.698 62.433 63.100 0.052 0.000 0.795 184 P CB 0.926 32.645 31.700 0.032 0.000 1.038 185 L N 3.142 124.252 121.223 -0.188 0.000 2.410 185 L HA 0.247 4.587 4.340 0.000 0.000 0.273 185 L C -1.519 175.137 176.870 -0.356 0.000 1.144 185 L CA -1.294 53.267 54.840 -0.465 0.000 0.863 185 L CB -0.766 41.052 42.059 -0.402 0.000 1.140 185 L HN 0.368 nan 8.230 nan 0.000 0.463 186 P HA 0.125 nan 4.420 nan 0.000 0.277 186 P C -0.919 176.290 177.300 -0.151 0.000 1.276 186 P CA -0.533 62.452 63.100 -0.193 0.000 0.788 186 P CB 0.714 32.342 31.700 -0.119 0.000 1.114 187 E N -1.176 119.011 120.200 -0.022 0.000 2.212 187 E HA 0.355 4.705 4.350 0.000 0.000 0.268 187 E C -1.164 175.465 176.600 0.049 0.000 0.902 187 E CA -0.730 55.661 56.400 -0.014 0.000 0.779 187 E CB 1.252 30.949 29.700 -0.004 0.000 1.172 187 E HN 0.297 nan 8.360 nan 0.000 0.409 188 c N 5.785 124.384 118.600 -0.002 0.000 2.185 188 c HA 0.361 4.931 4.570 0.000 0.000 0.357 188 c C 0.546 174.704 174.090 0.114 0.000 1.053 188 c CA -0.868 55.493 56.329 0.054 0.000 1.552 188 c CB -1.409 41.066 42.510 -0.060 0.000 1.679 188 c HN 0.593 nan 8.230 nan 0.000 0.453 189 R N 1.642 122.193 120.500 0.085 0.000 3.255 189 R HA 0.178 4.518 4.340 0.000 0.000 0.268 189 R C 0.384 176.712 176.300 0.047 0.000 1.121 189 R CA 0.194 56.265 56.100 -0.049 0.000 1.133 189 R CB 0.153 30.251 30.300 -0.338 0.000 1.038 189 R HN 0.659 nan 8.270 nan 0.000 0.523 190 E N 0.951 121.007 120.200 -0.240 0.000 2.241 190 E HA 0.203 4.553 4.350 0.000 0.000 0.263 190 E C -0.684 175.445 176.600 -0.786 0.000 0.882 190 E CA -0.573 55.477 56.400 -0.583 0.000 0.769 190 E CB 1.074 30.392 29.700 -0.637 0.000 1.185 190 E HN 0.268 nan 8.360 nan 0.000 0.415 191 I N 4.563 124.777 120.570 -0.593 0.000 2.436 191 I HA 0.102 4.272 4.170 0.000 0.000 0.289 191 I C -0.366 175.486 176.117 -0.442 0.000 1.083 191 I CA -0.005 61.046 61.300 -0.414 0.000 1.372 191 I CB -0.970 36.881 38.000 -0.248 0.000 1.408 191 I HN 0.431 nan 8.210 nan 0.000 0.516 192 Y N 4.554 124.785 120.300 -0.115 0.000 2.361 192 Y HA 0.312 4.862 4.550 -0.000 0.000 0.332 192 Y C 0.732 176.575 175.900 -0.095 0.000 1.101 192 Y CA -0.569 57.481 58.100 -0.082 0.000 1.137 192 Y CB 1.266 39.687 38.460 -0.065 0.000 1.207 192 Y HN 0.521 nan 8.280 nan 0.000 0.463 193 c N 5.532 124.134 118.600 0.004 0.000 2.595 193 c HA 0.317 4.887 4.570 0.000 0.000 0.384 193 c C -1.677 172.415 174.090 0.003 0.000 1.289 193 c CA -1.099 55.077 56.329 -0.255 0.000 2.372 193 c CB -0.073 41.856 42.510 -0.969 0.000 2.593 193 c HN 0.593 nan 8.230 nan 0.000 0.639 194 P HA 0.167 nan 4.420 nan 0.000 0.269 194 P C -0.737 176.859 177.300 0.493 0.000 1.215 194 P CA 0.134 63.374 63.100 0.233 0.000 0.780 194 P CB 0.345 32.174 31.700 0.215 0.000 0.898 195 A N 4.368 127.416 122.820 0.380 0.000 2.567 195 A HA 0.220 4.540 4.320 0.000 0.000 0.240 195 A C -1.608 176.173 177.584 0.329 0.000 1.053 195 A CA -0.732 51.531 52.037 0.377 0.000 0.755 195 A CB -1.486 17.640 19.000 0.209 0.000 0.978 195 A HN 0.463 nan 8.150 nan 0.000 0.507 196 P HA 0.159 nan 4.420 nan 0.000 0.269 196 P C -2.687 174.500 177.300 -0.188 0.000 1.211 196 P CA -0.794 62.018 63.100 -0.481 0.000 0.781 196 P CB -0.375 30.832 31.700 -0.821 0.000 0.877 197 P HA 0.207 nan 4.420 nan 0.000 0.290 197 P C -0.307 177.002 177.300 0.016 0.000 1.276 197 P CA -0.281 62.780 63.100 -0.065 0.000 0.808 197 P CB 0.653 32.293 31.700 -0.099 0.000 0.966 198 Q N 1.907 121.713 119.800 0.010 0.000 2.340 198 Q HA 0.380 4.720 4.340 0.000 0.000 0.249 198 Q C 0.353 176.347 176.000 -0.010 0.000 0.957 198 Q CA -0.225 55.597 55.803 0.033 0.000 0.882 198 Q CB 0.945 29.684 28.738 0.001 0.000 1.235 198 Q HN 0.530 nan 8.270 nan 0.000 0.439 199 I N -1.928 118.637 120.570 -0.009 0.000 2.530 199 I HA 0.432 4.602 4.170 0.000 0.000 0.297 199 I C -0.138 175.918 176.117 -0.103 0.000 1.011 199 I CA -1.198 60.044 61.300 -0.096 0.000 1.107 199 I CB 1.826 39.709 38.000 -0.195 0.000 1.285 199 I HN 0.197 nan 8.210 nan 0.000 0.436 200 D N 4.943 125.271 120.400 -0.118 0.000 2.493 200 D HA 0.018 4.658 4.640 0.000 0.000 0.240 200 D C 0.476 176.631 176.300 -0.243 0.000 1.142 200 D CA 1.064 54.978 54.000 -0.144 0.000 0.872 200 D CB 0.254 40.990 40.800 -0.107 0.000 1.173 200 D HN 0.777 nan 8.370 nan 0.000 0.467 201 N N 1.318 119.805 118.700 -0.355 0.000 2.741 201 N HA -0.162 4.578 4.740 0.000 0.000 0.251 201 N C 0.159 175.379 175.510 -0.482 0.000 1.112 201 N CA 1.317 53.941 53.050 -0.709 0.000 0.750 201 N CB -1.405 36.229 38.487 -1.421 0.000 1.119 201 N HN 0.500 nan 8.380 nan 0.000 0.561 202 G N -0.400 108.258 108.800 -0.236 0.000 2.725 202 G HA2 0.791 4.751 3.960 0.000 0.000 0.288 202 G HA3 0.791 4.751 3.960 0.000 0.000 0.288 202 G C -0.661 174.222 174.900 -0.028 0.000 1.399 202 G CA -0.554 44.484 45.100 -0.103 0.000 0.859 202 G HN 0.290 nan 8.290 nan 0.000 0.479 203 I N -2.592 117.998 120.570 0.034 0.000 3.095 203 I HA 0.692 4.862 4.170 0.000 0.000 0.310 203 I C -0.964 175.162 176.117 0.015 0.000 1.196 203 I CA -1.395 59.919 61.300 0.023 0.000 0.985 203 I CB 2.345 40.339 38.000 -0.010 0.000 1.250 203 I HN 0.382 nan 8.210 nan 0.000 0.446 204 I N 2.728 123.236 120.570 -0.103 0.000 2.315 204 I HA 0.282 4.452 4.170 0.000 0.000 0.291 204 I C -0.132 175.886 176.117 -0.165 0.000 1.006 204 I CA -0.410 60.704 61.300 -0.310 0.000 1.265 204 I CB 1.241 38.996 38.000 -0.407 0.000 1.387 204 I HN 0.601 nan 8.210 nan 0.000 0.475 205 Q N 4.820 124.533 119.800 -0.145 0.000 2.281 205 Q HA 0.222 4.562 4.340 0.000 0.000 0.267 205 Q C 0.835 176.802 176.000 -0.055 0.000 1.053 205 Q CA 0.080 55.841 55.803 -0.070 0.000 0.905 205 Q CB 0.939 29.650 28.738 -0.045 0.000 1.195 205 Q HN 0.977 nan 8.270 nan 0.000 0.398 206 G N 3.075 111.854 108.800 -0.035 0.000 2.350 206 G HA2 -0.322 3.639 3.960 0.000 0.000 0.298 206 G HA3 -0.322 3.639 3.960 0.000 0.000 0.298 206 G C -0.115 174.787 174.900 0.004 0.000 1.037 206 G CA 0.326 45.415 45.100 -0.018 0.000 1.074 206 G HN 0.700 nan 8.290 nan 0.000 0.511 207 E N -0.420 119.779 120.200 -0.002 0.000 2.452 207 E HA 0.301 4.651 4.350 0.000 0.000 0.261 207 E C 1.123 177.728 176.600 0.009 0.000 0.987 207 E CA 0.057 56.490 56.400 0.055 0.000 0.926 207 E CB 0.395 30.104 29.700 0.015 0.000 0.934 207 E HN 0.570 nan 8.360 nan 0.000 0.452 208 R N 1.831 122.316 120.500 -0.026 0.000 2.691 208 R HA 0.105 4.445 4.340 0.000 0.000 0.259 208 R C 0.757 176.858 176.300 -0.332 0.000 1.048 208 R CA -0.349 55.560 56.100 -0.318 0.000 1.086 208 R CB 0.658 30.551 30.300 -0.679 0.000 1.166 208 R HN 0.630 nan 8.270 nan 0.000 0.526 209 D N -0.463 119.704 120.400 -0.389 0.000 2.123 209 D HA -0.089 4.551 4.640 0.000 0.000 0.200 209 D C -0.044 175.824 176.300 -0.721 0.000 0.976 209 D CA 1.431 55.117 54.000 -0.522 0.000 0.831 209 D CB -0.039 40.408 40.800 -0.589 0.000 0.974 209 D HN 0.487 nan 8.370 nan 0.000 0.469 210 H N -2.242 116.609 119.070 -0.364 0.000 2.806 210 H HA 0.450 5.006 4.556 -0.000 0.000 0.367 210 H C -1.336 173.798 175.328 -0.323 0.000 1.136 210 H CA -0.876 54.957 56.048 -0.359 0.000 1.178 210 H CB 1.634 30.959 29.762 -0.729 0.000 1.718 210 H HN -0.126 nan 8.280 nan 0.000 0.540 211 Y N 0.652 121.105 120.300 0.256 0.000 2.350 211 Y HA 0.504 5.054 4.550 -0.000 0.000 0.338 211 Y C 0.709 176.731 175.900 0.203 0.000 0.961 211 Y CA -0.726 57.512 58.100 0.230 0.000 1.100 211 Y CB 1.964 40.592 38.460 0.280 0.000 1.179 211 Y HN 0.796 nan 8.280 nan 0.000 0.454 212 G N 0.789 109.759 108.800 0.283 0.000 2.613 212 G HA2 0.197 4.157 3.960 0.000 0.000 0.303 212 G HA3 0.197 4.157 3.960 0.000 0.000 0.303 212 G C -1.477 173.477 174.900 0.091 0.000 1.312 212 G CA -0.756 44.415 45.100 0.119 0.000 1.036 212 G HN 0.586 nan 8.290 nan 0.000 0.513 213 Y N 0.717 120.953 120.300 -0.106 0.000 2.865 213 Y HA 0.063 4.613 4.550 0.000 0.000 0.338 213 Y C 1.492 177.414 175.900 0.036 0.000 1.269 213 Y CA 0.806 58.870 58.100 -0.059 0.000 1.585 213 Y CB 0.280 38.683 38.460 -0.096 0.000 1.224 213 Y HN 0.663 nan 8.280 nan 0.000 0.554 214 R N 0.837 121.162 120.500 -0.291 0.000 3.415 214 R HA -0.245 4.095 4.340 0.000 0.000 0.433 214 R C -0.078 176.234 176.300 0.020 0.000 0.524 214 R CA 1.374 57.324 56.100 -0.250 0.000 1.484 214 R CB -1.475 28.521 30.300 -0.505 0.000 2.053 214 R HN 0.905 nan 8.270 nan 0.000 0.346 215 Q N 0.835 120.701 119.800 0.110 0.000 2.349 215 Q HA 0.247 4.587 4.340 0.000 0.000 0.287 215 Q C 0.341 176.549 176.000 0.347 0.000 1.044 215 Q CA 0.878 56.825 55.803 0.241 0.000 0.918 215 Q CB 0.807 29.761 28.738 0.359 0.000 1.242 215 Q HN 0.219 nan 8.270 nan 0.000 0.405 216 S N 1.222 117.106 115.700 0.307 0.000 2.532 216 S HA 0.579 5.049 4.470 0.000 0.000 0.301 216 S C -1.019 173.687 174.600 0.176 0.000 1.083 216 S CA -0.872 57.493 58.200 0.275 0.000 1.025 216 S CB 1.724 65.032 63.200 0.181 0.000 1.056 216 S HN 0.473 nan 8.310 nan 0.000 0.494 217 V N 3.049 122.959 119.914 -0.005 0.000 2.409 217 V HA 0.709 4.829 4.120 0.000 0.000 0.291 217 V C -0.408 175.561 176.094 -0.209 0.000 1.020 217 V CA -0.155 62.013 62.300 -0.221 0.000 0.848 217 V CB 1.220 32.649 31.823 -0.657 0.000 0.990 217 V HN 0.889 nan 8.190 nan 0.000 0.430 218 T N 6.875 121.327 114.554 -0.170 0.000 2.806 218 T HA 0.565 4.915 4.350 0.000 0.000 0.290 218 T C -0.836 173.758 174.700 -0.177 0.000 0.966 218 T CA 0.310 62.366 62.100 -0.074 0.000 1.060 218 T CB 0.616 69.462 68.868 -0.038 0.000 0.927 218 T HN 0.682 nan 8.240 nan 0.000 0.485 219 Y N 1.009 121.371 120.300 0.104 0.000 2.419 219 Y HA 0.623 5.173 4.550 0.000 0.000 0.328 219 Y C 0.346 176.333 175.900 0.146 0.000 1.162 219 Y CA -0.827 57.306 58.100 0.055 0.000 1.174 219 Y CB 1.533 39.974 38.460 -0.031 0.000 1.228 219 Y HN 0.738 nan 8.280 nan 0.000 0.473 220 A N 1.155 124.111 122.820 0.226 0.000 2.455 220 A HA 0.635 4.955 4.320 0.000 0.000 0.300 220 A C -1.471 176.165 177.584 0.088 0.000 1.040 220 A CA -0.650 51.493 52.037 0.176 0.000 0.697 220 A CB 0.433 19.513 19.000 0.133 0.000 1.265 220 A HN 0.798 nan 8.150 nan 0.000 0.407 221 c N 1.987 120.624 118.600 0.061 0.000 2.405 221 c HA 0.455 5.025 4.570 0.000 0.000 0.365 221 c C 0.853 174.976 174.090 0.055 0.000 1.233 221 c CA -0.645 55.704 56.329 0.033 0.000 2.230 221 c CB 0.291 42.836 42.510 0.058 0.000 2.443 221 c HN 0.926 nan 8.230 nan 0.000 0.556 222 N N 1.444 120.143 118.700 -0.001 0.000 2.288 222 N HA 0.107 4.847 4.740 0.000 0.000 0.237 222 N C -0.087 175.577 175.510 0.257 0.000 1.311 222 N CA -0.065 53.019 53.050 0.056 0.000 0.909 222 N CB 0.303 38.728 38.487 -0.103 0.000 1.167 222 N HN 0.630 nan 8.380 nan 0.000 0.476 223 K N -0.129 120.406 120.400 0.224 0.000 2.451 223 K HA 0.175 4.495 4.320 0.000 0.000 0.280 223 K C 0.716 177.456 176.600 0.234 0.000 1.020 223 K CA 0.672 57.072 56.287 0.188 0.000 1.008 223 K CB -0.160 32.408 32.500 0.112 0.000 0.917 223 K HN 0.670 nan 8.250 nan 0.000 0.478 224 G N 3.001 111.838 108.800 0.063 0.000 2.143 224 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 224 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 224 G C -0.475 174.169 174.900 -0.426 0.000 0.981 224 G CA 0.122 45.121 45.100 -0.167 0.000 0.665 224 G HN 0.483 nan 8.290 nan 0.000 0.528 225 F N 0.335 120.280 119.950 -0.009 0.000 2.561 225 F HA 0.705 5.232 4.527 -0.000 0.000 0.321 225 F C 0.576 176.364 175.800 -0.021 0.000 1.065 225 F CA -0.594 57.397 58.000 -0.016 0.000 0.934 225 F CB 2.290 41.280 39.000 -0.017 0.000 1.215 225 F HN -0.047 nan 8.300 nan 0.000 0.471 226 T N 3.079 117.713 114.554 0.133 0.000 2.823 226 T HA 0.408 4.758 4.350 0.000 0.000 0.279 226 T C -0.492 174.229 174.700 0.035 0.000 0.998 226 T CA -0.612 61.521 62.100 0.054 0.000 0.994 226 T CB 1.325 70.201 68.868 0.013 0.000 0.960 226 T HN 0.576 nan 8.240 nan 0.000 0.448 227 M N 4.741 124.332 119.600 -0.015 0.000 2.146 227 M HA 0.480 4.960 4.480 0.000 0.000 0.357 227 M C -1.263 174.993 176.300 -0.072 0.000 1.261 227 M CA -0.287 54.967 55.300 -0.077 0.000 1.106 227 M CB 0.113 32.604 32.600 -0.182 0.000 1.612 227 M HN 0.524 nan 8.290 nan 0.000 0.470 228 I N 5.821 126.346 120.570 -0.074 0.000 2.537 228 I HA 0.657 4.827 4.170 0.000 0.000 0.276 228 I C 0.172 176.243 176.117 -0.076 0.000 1.063 228 I CA -0.457 60.807 61.300 -0.060 0.000 1.144 228 I CB 0.523 38.499 38.000 -0.040 0.000 1.252 228 I HN 0.989 nan 8.210 nan 0.000 0.480 229 G N 5.080 113.836 108.800 -0.074 0.000 2.339 229 G HA2 0.006 3.966 3.960 0.000 0.000 0.275 229 G HA3 0.006 3.966 3.960 0.000 0.000 0.275 229 G C -1.334 173.533 174.900 -0.055 0.000 1.323 229 G CA -0.849 44.209 45.100 -0.069 0.000 0.927 229 G HN 0.348 nan 8.290 nan 0.000 0.486 230 E N 0.172 120.352 120.200 -0.033 0.000 2.316 230 E HA 0.185 4.535 4.350 0.000 0.000 0.275 230 E C 0.728 177.362 176.600 0.057 0.000 1.029 230 E CA -0.655 55.762 56.400 0.029 0.000 0.871 230 E CB 1.193 30.928 29.700 0.057 0.000 1.022 230 E HN 0.549 nan 8.360 nan 0.000 0.418 231 H N 1.433 120.536 119.070 0.055 0.000 2.456 231 H HA -0.073 4.483 4.556 0.000 0.000 0.296 231 H C 0.541 175.950 175.328 0.135 0.000 1.079 231 H CA 1.100 57.196 56.048 0.080 0.000 1.322 231 H CB 0.560 30.357 29.762 0.059 0.000 1.388 231 H HN 0.473 nan 8.280 nan 0.000 0.538 232 S N -0.552 115.311 115.700 0.272 0.000 2.607 232 S HA 0.593 5.063 4.470 0.000 0.000 0.273 232 S C -0.464 174.266 174.600 0.216 0.000 1.148 232 S CA -0.941 57.401 58.200 0.236 0.000 0.833 232 S CB 2.333 65.624 63.200 0.153 0.000 1.130 232 S HN 0.253 nan 8.310 nan 0.000 0.470 233 I N -0.772 119.916 120.570 0.196 0.000 2.828 233 I HA 0.855 5.026 4.170 0.000 0.000 0.302 233 I C -1.323 174.995 176.117 0.335 0.000 1.101 233 I CA -1.434 59.990 61.300 0.207 0.000 1.031 233 I CB 1.898 39.947 38.000 0.080 0.000 1.231 233 I HN 0.901 nan 8.210 nan 0.000 0.427 234 Y N 2.433 122.907 120.300 0.289 0.000 2.602 234 Y HA 0.707 5.257 4.550 0.000 0.000 0.342 234 Y C -0.553 175.530 175.900 0.305 0.000 1.029 234 Y CA -1.937 56.353 58.100 0.317 0.000 1.080 234 Y CB 0.875 39.408 38.460 0.121 0.000 1.284 234 Y HN 0.821 nan 8.280 nan 0.000 0.485 235 c N 3.621 122.300 118.600 0.132 0.000 2.373 235 c HA 0.609 5.179 4.570 0.000 0.000 0.354 235 c C 0.452 174.500 174.090 -0.071 0.000 1.249 235 c CA 0.264 56.405 56.329 -0.312 0.000 1.784 235 c CB -1.646 40.604 42.510 -0.432 0.000 2.408 235 c HN 0.942 nan 8.230 nan 0.000 0.542 236 T N 3.344 117.821 114.554 -0.127 0.000 2.829 236 T HA 0.527 4.877 4.350 0.000 0.000 0.282 236 T C -0.145 174.610 174.700 0.092 0.000 0.990 236 T CA -0.601 61.545 62.100 0.077 0.000 1.028 236 T CB 1.412 70.279 68.868 -0.002 0.000 0.951 236 T HN 0.508 nan 8.240 nan 0.000 0.460 237 V N 3.106 123.168 119.914 0.247 0.000 2.887 237 V HA 0.286 4.406 4.120 0.000 0.000 0.370 237 V C 0.371 176.413 176.094 -0.087 0.000 1.322 237 V CA -0.830 61.471 62.300 0.002 0.000 1.267 237 V CB -1.297 30.468 31.823 -0.097 0.000 1.344 237 V HN 0.860 nan 8.190 nan 0.000 0.573 238 N N 3.195 121.883 118.700 -0.021 0.000 2.430 238 N HA 0.336 5.076 4.740 0.000 0.000 0.265 238 N C -0.129 175.357 175.510 -0.040 0.000 1.100 238 N CA -0.056 52.974 53.050 -0.033 0.000 0.961 238 N CB 0.438 38.926 38.487 0.002 0.000 1.075 238 N HN 0.641 nan 8.380 nan 0.000 0.478 239 N N 1.491 120.161 118.700 -0.050 0.000 2.710 239 N HA 0.253 4.993 4.740 0.000 0.000 0.244 239 N C -1.421 174.052 175.510 -0.061 0.000 1.321 239 N CA -0.566 52.450 53.050 -0.057 0.000 0.758 239 N CB 0.915 39.379 38.487 -0.038 0.000 1.284 239 N HN 0.266 nan 8.380 nan 0.000 0.530 240 D N -0.524 119.827 120.400 -0.083 0.000 3.091 240 D HA -0.195 4.445 4.640 0.000 0.000 0.216 240 D C -0.791 175.474 176.300 -0.058 0.000 1.129 240 D CA 1.249 55.207 54.000 -0.071 0.000 0.913 240 D CB -0.671 40.098 40.800 -0.052 0.000 1.101 240 D HN 0.837 nan 8.370 nan 0.000 0.426 241 E N -0.791 119.369 120.200 -0.066 0.000 2.321 241 E HA 0.561 4.911 4.350 0.000 0.000 0.278 241 E C -0.136 176.419 176.600 -0.076 0.000 0.902 241 E CA -0.613 55.753 56.400 -0.056 0.000 0.758 241 E CB 1.379 31.057 29.700 -0.037 0.000 1.213 241 E HN 0.067 nan 8.360 nan 0.000 0.426 242 G N 2.496 111.241 108.800 -0.091 0.000 2.395 242 G HA2 0.455 4.415 3.960 0.000 0.000 0.283 242 G HA3 0.455 4.415 3.960 0.000 0.000 0.283 242 G C -0.912 173.880 174.900 -0.179 0.000 1.178 242 G CA -0.119 44.893 45.100 -0.146 0.000 0.837 242 G HN 0.490 nan 8.290 nan 0.000 0.518 243 E N 1.599 121.652 120.200 -0.245 0.000 2.343 243 E HA 0.109 4.459 4.350 0.000 0.000 0.286 243 E C -1.393 175.051 176.600 -0.260 0.000 0.915 243 E CA -0.890 55.383 56.400 -0.212 0.000 0.784 243 E CB 1.289 30.939 29.700 -0.083 0.000 1.251 243 E HN 0.508 nan 8.360 nan 0.000 0.407 244 W N 3.584 124.844 121.300 -0.066 0.000 2.264 244 W HA -0.001 4.659 4.660 -0.000 0.000 0.331 244 W C 1.978 178.377 176.519 -0.200 0.000 1.364 244 W CA 0.479 57.747 57.345 -0.129 0.000 1.253 244 W CB 0.919 30.325 29.460 -0.090 0.000 1.215 244 W HN 0.702 nan 8.180 nan 0.000 0.561 245 S N 2.104 117.725 115.700 -0.131 0.000 2.378 245 S HA -0.134 4.336 4.470 0.000 0.000 0.229 245 S C 0.959 175.497 174.600 -0.105 0.000 1.052 245 S CA 1.171 59.168 58.200 -0.339 0.000 1.084 245 S CB -0.742 61.938 63.200 -0.866 0.000 0.950 245 S HN 0.702 nan 8.310 nan 0.000 0.440 246 G N 1.050 109.835 108.800 -0.026 0.000 2.846 246 G HA2 0.620 4.580 3.960 0.000 0.000 0.299 246 G HA3 0.620 4.580 3.960 0.000 0.000 0.299 246 G C -3.306 171.589 174.900 -0.007 0.000 1.242 246 G CA -0.779 44.317 45.100 -0.007 0.000 0.800 246 G HN 0.334 nan 8.290 nan 0.000 0.538 247 P HA 0.437 nan 4.420 nan 0.000 0.287 247 P C -2.588 174.616 177.300 -0.160 0.000 1.270 247 P CA -1.373 61.676 63.100 -0.086 0.000 0.844 247 P CB 1.521 33.176 31.700 -0.075 0.000 1.068 248 P HA 0.216 nan 4.420 nan 0.000 0.271 248 P C -2.341 174.702 177.300 -0.428 0.000 1.233 248 P CA -1.109 61.671 63.100 -0.534 0.000 0.789 248 P CB -0.961 30.293 31.700 -0.744 0.000 0.951 249 P HA 0.220 nan 4.420 nan 0.000 0.277 249 P C -0.516 176.626 177.300 -0.263 0.000 1.271 249 P CA -0.123 62.796 63.100 -0.303 0.000 0.795 249 P CB 0.864 32.402 31.700 -0.269 0.000 1.101 250 E N -0.499 119.601 120.200 -0.167 0.000 2.179 250 E HA 0.346 4.696 4.350 0.000 0.000 0.275 250 E C -1.180 175.371 176.600 -0.081 0.000 0.945 250 E CA -0.693 55.636 56.400 -0.118 0.000 0.792 250 E CB 0.904 30.558 29.700 -0.076 0.000 1.125 250 E HN 0.329 nan 8.360 nan 0.000 0.397 251 c N 5.119 123.686 118.600 -0.055 0.000 2.248 251 c HA 0.377 4.947 4.570 0.000 0.000 0.320 251 c C 0.331 174.517 174.090 0.160 0.000 1.065 251 c CA -0.576 55.765 56.329 0.021 0.000 1.558 251 c CB -0.993 41.480 42.510 -0.062 0.000 1.787 251 c HN 0.639 nan 8.230 nan 0.000 0.426 252 R N 1.427 122.011 120.500 0.140 0.000 2.389 252 R HA 0.460 4.800 4.340 0.000 0.000 0.295 252 R C 0.727 177.132 176.300 0.176 0.000 1.075 252 R CA 0.179 56.365 56.100 0.143 0.000 1.005 252 R CB 0.622 30.950 30.300 0.047 0.000 0.987 252 R HN 0.856 nan 8.270 nan 0.000 0.452 253 G N 2.345 111.230 108.800 0.142 0.000 2.477 253 G HA2 0.319 4.279 3.960 0.000 0.000 0.304 253 G HA3 0.319 4.279 3.960 0.000 0.000 0.304 253 G C -0.333 174.442 174.900 -0.209 0.000 1.175 253 G CA -0.702 44.233 45.100 -0.276 0.000 0.907 253 G HN 0.666 nan 8.290 nan 0.000 0.509 254 C N 0.000 119.121 119.300 -0.298 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.915 59.018 -0.172 0.000 1.963 254 C CB 0.000 27.640 27.740 -0.168 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568