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 3gls_1_D DATA FIRST_RESID 121 DATA SEQUENCE GKLSLQDVAE LIRARACQRV VVMVGAGIST PSGIPDFRSP GSGLYSNLQQ DATA SEQUENCE YDLPYPEAIF ELPFFFHNPK PFFTLAKELY PGNYKPNVTH YFLRLLHDKG DATA SEQUENCE LLLRLYTQNI DGLERVSGIP ASKLVEAHGT FASATCTVCQ RPFPGEDIRA DATA SEQUENCE DVMADRVPRC PVCTGVVKPD IVFFGEPLPQ RFLLHVVDFP MADLLLILGT DATA SEQUENCE SLEVEPFASL TEAVRSSVPR LLINRDLVGP LAWHPRSRDV AQLGDVVHGV DATA SEQUENCE ESLVELLGWT EEMRDLVQRE TGKL 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 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 121 G C 0.000 174.893 174.900 -0.012 0.000 0.946 121 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 122 K N 0.961 121.354 120.400 -0.012 0.000 2.451 122 K HA 0.179 4.500 4.320 0.001 0.000 0.280 122 K C 0.641 177.233 176.600 -0.012 0.000 1.020 122 K CA -0.125 56.156 56.287 -0.011 0.000 1.008 122 K CB 0.781 33.275 32.500 -0.010 0.000 0.917 122 K HN 0.380 nan 8.250 nan 0.000 0.478 123 L N 2.534 123.749 121.223 -0.012 0.000 2.453 123 L HA 0.016 4.357 4.340 0.001 0.000 0.272 123 L C 1.203 178.063 176.870 -0.017 0.000 1.182 123 L CA -0.045 54.786 54.840 -0.015 0.000 0.858 123 L CB 0.423 42.473 42.059 -0.014 0.000 1.120 123 L HN 0.715 nan 8.230 nan 0.000 0.474 124 S N 2.153 117.840 115.700 -0.021 0.000 2.713 124 S HA 0.244 4.715 4.470 0.001 0.000 0.277 124 S C 0.667 175.247 174.600 -0.032 0.000 1.168 124 S CA -0.851 57.334 58.200 -0.025 0.000 0.994 124 S CB 1.334 64.519 63.200 -0.026 0.000 1.054 124 S HN 0.509 nan 8.310 nan 0.000 0.555 125 L N 0.608 121.807 121.223 -0.040 0.000 2.265 125 L HA -0.000 4.340 4.340 0.001 0.000 0.215 125 L C 2.547 179.380 176.870 -0.061 0.000 1.117 125 L CA 1.656 56.465 54.840 -0.053 0.000 0.782 125 L CB -1.097 40.922 42.059 -0.068 0.000 0.914 125 L HN 0.882 nan 8.230 nan 0.000 0.441 126 Q N -1.210 118.557 119.800 -0.054 0.000 2.245 126 Q HA -0.149 4.192 4.340 0.001 0.000 0.201 126 Q C 1.411 177.378 176.000 -0.054 0.000 0.955 126 Q CA 1.137 56.905 55.803 -0.057 0.000 0.870 126 Q CB 0.221 28.931 28.738 -0.047 0.000 0.945 126 Q HN 0.549 nan 8.270 nan 0.000 0.461 127 D N -0.344 120.030 120.400 -0.043 0.000 2.117 127 D HA -0.126 4.514 4.640 0.001 0.000 0.198 127 D C 1.958 178.233 176.300 -0.041 0.000 0.982 127 D CA 0.993 54.970 54.000 -0.038 0.000 0.828 127 D CB 0.025 40.808 40.800 -0.028 0.000 0.967 127 D HN 0.100 nan 8.370 nan 0.000 0.464 128 V N 1.909 121.798 119.914 -0.041 0.000 2.295 128 V HA -0.243 3.878 4.120 0.001 0.000 0.246 128 V C 2.664 178.720 176.094 -0.063 0.000 1.049 128 V CA 1.755 64.031 62.300 -0.040 0.000 1.024 128 V CB -0.983 30.822 31.823 -0.029 0.000 0.648 128 V HN 0.150 nan 8.190 nan 0.000 0.447 129 A N -0.084 122.685 122.820 -0.086 0.000 1.903 129 A HA -0.285 4.035 4.320 0.001 0.000 0.219 129 A C 2.215 179.718 177.584 -0.134 0.000 1.191 129 A CA 2.116 54.070 52.037 -0.137 0.000 0.638 129 A CB -0.533 18.380 19.000 -0.144 0.000 0.823 129 A HN 0.585 nan 8.150 nan 0.000 0.451 130 E N -0.093 120.051 120.200 -0.092 0.000 2.058 130 E HA -0.191 4.160 4.350 0.001 0.000 0.194 130 E C 2.131 178.693 176.600 -0.062 0.000 0.997 130 E CA 1.312 57.669 56.400 -0.073 0.000 0.801 130 E CB -0.502 29.167 29.700 -0.052 0.000 0.746 130 E HN 0.705 nan 8.360 nan 0.000 0.450 131 L N 0.660 121.852 121.223 -0.052 0.000 2.012 131 L HA -0.207 4.133 4.340 0.001 0.000 0.210 131 L C 2.640 179.486 176.870 -0.039 0.000 1.073 131 L CA 1.090 55.908 54.840 -0.037 0.000 0.748 131 L CB -0.565 41.477 42.059 -0.028 0.000 0.891 131 L HN 0.101 nan 8.230 nan 0.000 0.431 132 I N -0.563 119.972 120.570 -0.057 0.000 2.099 132 I HA -0.319 3.851 4.170 0.001 0.000 0.239 132 I C 2.832 178.912 176.117 -0.062 0.000 1.066 132 I CA 1.398 62.663 61.300 -0.058 0.000 1.324 132 I CB -0.433 37.507 38.000 -0.101 0.000 1.037 132 I HN 0.176 nan 8.210 nan 0.000 0.401 133 R N 0.876 121.307 120.500 -0.115 0.000 2.097 133 R HA -0.172 4.169 4.340 0.001 0.000 0.236 133 R C 2.319 178.603 176.300 -0.025 0.000 1.135 133 R CA 1.833 57.879 56.100 -0.090 0.000 0.934 133 R CB -0.625 29.599 30.300 -0.128 0.000 0.846 133 R HN 0.407 nan 8.270 nan 0.000 0.431 134 A N 0.626 123.428 122.820 -0.030 0.000 2.272 134 A HA -0.129 4.192 4.320 0.001 0.000 0.213 134 A C 0.455 178.038 177.584 -0.002 0.000 1.183 134 A CA 0.918 52.947 52.037 -0.012 0.000 0.719 134 A CB -0.437 18.553 19.000 -0.017 0.000 0.771 134 A HN 0.437 nan 8.150 nan 0.000 0.484 135 R N -3.452 117.048 120.500 0.000 0.000 3.525 135 R HA -0.262 4.078 4.340 0.001 0.000 0.276 135 R C 1.013 177.314 176.300 0.002 0.000 1.116 135 R CA 0.379 56.485 56.100 0.010 0.000 0.745 135 R CB -2.135 28.178 30.300 0.020 0.000 1.185 135 R HN 0.682 nan 8.270 nan 0.000 0.454 136 A N -0.849 121.968 122.820 -0.005 0.000 2.167 136 A HA 0.040 4.360 4.320 0.001 0.000 0.214 136 A C 0.690 178.271 177.584 -0.006 0.000 1.151 136 A CA 0.768 52.802 52.037 -0.006 0.000 0.735 136 A CB 0.363 19.356 19.000 -0.011 0.000 0.802 136 A HN 0.423 nan 8.150 nan 0.000 0.467 137 C N 0.193 119.491 119.300 -0.005 0.000 2.362 137 C HA 0.456 4.916 4.460 0.001 0.000 0.309 137 C C 0.970 175.964 174.990 0.006 0.000 1.110 137 C CA -0.526 58.490 59.018 -0.002 0.000 1.485 137 C CB -0.200 27.538 27.740 -0.004 0.000 1.949 137 C HN 0.626 nan 8.230 nan 0.000 0.419 138 Q N 0.490 120.292 119.800 0.004 0.000 2.281 138 Q HA 0.180 4.521 4.340 0.001 0.000 0.215 138 Q C 0.478 176.482 176.000 0.005 0.000 0.867 138 Q CA 0.409 56.218 55.803 0.010 0.000 0.940 138 Q CB 0.763 29.506 28.738 0.007 0.000 1.111 138 Q HN 0.610 nan 8.270 nan 0.000 0.513 139 R N 1.091 121.588 120.500 -0.004 0.000 2.547 139 R HA 0.333 4.673 4.340 0.001 0.000 0.280 139 R C -1.336 174.947 176.300 -0.029 0.000 1.630 139 R CA -0.197 55.894 56.100 -0.013 0.000 1.470 139 R CB 1.573 31.862 30.300 -0.018 0.000 1.178 139 R HN -0.102 nan 8.270 nan 0.000 0.591 140 V N 3.017 122.918 119.914 -0.021 0.000 2.465 140 V HA 0.292 4.412 4.120 0.001 0.000 0.279 140 V C 0.287 176.345 176.094 -0.059 0.000 1.045 140 V CA -0.591 61.690 62.300 -0.032 0.000 0.938 140 V CB 1.819 33.638 31.823 -0.006 0.000 0.986 140 V HN 0.237 nan 8.190 nan 0.000 0.467 141 V N 5.691 125.539 119.914 -0.111 0.000 2.459 141 V HA 0.503 4.623 4.120 0.001 0.000 0.295 141 V C -0.184 175.853 176.094 -0.096 0.000 1.029 141 V CA -0.492 61.703 62.300 -0.174 0.000 0.874 141 V CB 1.900 33.446 31.823 -0.461 0.000 0.985 141 V HN 0.622 nan 8.190 nan 0.000 0.438 142 V N 5.860 125.775 119.914 0.002 0.000 2.555 142 V HA 0.575 4.696 4.120 0.001 0.000 0.302 142 V C -0.183 176.010 176.094 0.166 0.000 1.038 142 V CA -0.558 61.785 62.300 0.073 0.000 0.887 142 V CB 1.810 33.683 31.823 0.084 0.000 0.991 142 V HN 0.833 nan 8.190 nan 0.000 0.434 143 M N 5.300 125.005 119.600 0.176 0.000 2.321 143 M HA 0.758 5.239 4.480 0.001 0.000 0.315 143 M C -0.934 175.531 176.300 0.274 0.000 1.052 143 M CA -0.832 54.647 55.300 0.299 0.000 0.936 143 M CB 2.156 34.902 32.600 0.243 0.000 1.639 143 M HN 0.603 nan 8.290 nan 0.000 0.433 144 V N -0.108 119.986 119.914 0.301 0.000 2.841 144 V HA 1.074 5.195 4.120 0.001 0.000 0.310 144 V C -0.442 175.693 176.094 0.069 0.000 1.090 144 V CA -0.325 62.065 62.300 0.151 0.000 0.930 144 V CB 1.463 33.336 31.823 0.082 0.000 1.014 144 V HN 0.940 nan 8.190 nan 0.000 0.425 145 G N 1.490 110.294 108.800 0.006 0.000 3.135 145 G HA2 0.682 4.642 3.960 0.001 0.000 0.159 145 G HA3 0.682 4.642 3.960 0.001 0.000 0.159 145 G C 0.799 175.658 174.900 -0.069 0.000 1.244 145 G CA -0.069 44.982 45.100 -0.082 0.000 0.965 145 G HN 1.403 nan 8.290 nan 0.000 0.599 146 A N -0.709 122.065 122.820 -0.078 0.000 1.930 146 A HA 0.239 4.560 4.320 0.001 0.000 0.215 146 A C 2.449 180.014 177.584 -0.033 0.000 1.176 146 A CA 1.980 53.982 52.037 -0.057 0.000 0.632 146 A CB -1.056 17.905 19.000 -0.065 0.000 0.819 146 A HN 1.265 nan 8.150 nan 0.000 0.445 147 G N 0.529 109.312 108.800 -0.028 0.000 2.621 147 G HA2 -0.131 3.830 3.960 0.001 0.000 0.215 147 G HA3 -0.131 3.830 3.960 0.001 0.000 0.215 147 G C 1.209 176.099 174.900 -0.017 0.000 1.127 147 G CA 1.227 46.317 45.100 -0.017 0.000 0.747 147 G HN 0.958 nan 8.290 nan 0.000 0.561 148 I N -4.455 116.098 120.570 -0.028 0.000 4.057 148 I HA 0.399 4.570 4.170 0.001 0.000 0.334 148 I C 1.773 177.891 176.117 0.003 0.000 1.308 148 I CA 0.225 61.490 61.300 -0.058 0.000 1.125 148 I CB 0.765 38.674 38.000 -0.151 0.000 1.034 148 I HN -0.084 nan 8.210 nan 0.000 0.401 149 S N 0.553 116.273 115.700 0.033 0.000 2.503 149 S HA 0.052 4.522 4.470 0.001 0.000 0.215 149 S C 1.724 176.329 174.600 0.009 0.000 1.003 149 S CA 0.875 59.117 58.200 0.069 0.000 0.910 149 S CB 0.040 63.257 63.200 0.029 0.000 0.790 149 S HN 0.495 nan 8.310 nan 0.000 0.514 150 T N 3.236 117.788 114.554 -0.002 0.000 2.684 150 T HA -0.058 4.293 4.350 0.001 0.000 0.267 150 T C -0.848 173.860 174.700 0.014 0.000 1.036 150 T CA 1.325 63.419 62.100 -0.010 0.000 1.148 150 T CB -1.317 67.547 68.868 -0.007 0.000 0.863 150 T HN 0.317 nan 8.240 nan 0.000 0.436 151 P HA 0.042 nan 4.420 nan 0.000 0.221 151 P C 1.194 178.541 177.300 0.079 0.000 1.145 151 P CA 0.874 64.009 63.100 0.058 0.000 0.795 151 P CB -0.068 31.673 31.700 0.069 0.000 0.775 152 S N -1.734 114.014 115.700 0.080 0.000 2.603 152 S HA 0.242 4.713 4.470 0.001 0.000 0.220 152 S C 1.646 176.286 174.600 0.067 0.000 0.967 152 S CA 0.724 58.979 58.200 0.091 0.000 0.920 152 S CB -0.787 62.457 63.200 0.074 0.000 0.773 152 S HN 0.336 nan 8.310 nan 0.000 0.529 153 G N 1.475 110.287 108.800 0.019 0.000 2.179 153 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 153 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 153 G C 0.185 174.992 174.900 -0.156 0.000 0.977 153 G CA -0.128 44.981 45.100 0.016 0.000 0.641 153 G HN 0.499 nan 8.290 nan 0.000 0.533 154 I N 3.386 123.731 120.570 -0.375 0.000 2.821 154 I HA 0.159 4.330 4.170 0.001 0.000 0.294 154 I C -0.672 175.323 176.117 -0.202 0.000 1.210 154 I CA -0.742 60.235 61.300 -0.538 0.000 1.430 154 I CB 0.571 38.321 38.000 -0.417 0.000 1.356 154 I HN 0.067 nan 8.210 nan 0.000 0.563 155 P HA 0.136 nan 4.420 nan 0.000 0.279 155 P C -1.140 176.185 177.300 0.041 0.000 1.252 155 P CA -0.454 62.650 63.100 0.007 0.000 0.811 155 P CB 0.792 32.541 31.700 0.082 0.000 1.035 156 D N 1.018 121.442 120.400 0.040 0.000 2.396 156 D HA 0.088 4.728 4.640 0.001 0.000 0.225 156 D C 0.958 177.282 176.300 0.041 0.000 1.121 156 D CA -0.696 53.313 54.000 0.016 0.000 0.853 156 D CB -0.074 40.689 40.800 -0.062 0.000 1.043 156 D HN 0.256 nan 8.370 nan 0.000 0.500 157 F N 3.818 123.844 119.950 0.127 0.000 2.373 157 F HA -0.104 4.424 4.527 0.001 0.000 0.300 157 F C 1.494 177.422 175.800 0.212 0.000 1.080 157 F CA 0.807 58.900 58.000 0.155 0.000 1.417 157 F CB -0.293 38.790 39.000 0.138 0.000 1.070 157 F HN 0.345 nan 8.300 nan 0.000 0.546 158 R N 0.329 120.416 120.500 -0.687 0.000 2.509 158 R HA 0.320 4.661 4.340 0.001 0.000 0.300 158 R C -0.062 176.242 176.300 0.007 0.000 0.985 158 R CA 0.083 55.908 56.100 -0.459 0.000 1.092 158 R CB -0.047 29.716 30.300 -0.894 0.000 1.237 158 R HN 0.194 nan 8.270 nan 0.000 0.546 159 S N 1.906 117.643 115.700 0.060 0.000 2.596 159 S HA 0.464 4.935 4.470 0.001 0.000 0.318 159 S C -2.569 171.807 174.600 -0.373 0.000 1.097 159 S CA -1.944 56.203 58.200 -0.087 0.000 1.080 159 S CB 1.349 64.489 63.200 -0.100 0.000 0.991 159 S HN 0.031 nan 8.310 nan 0.000 0.471 160 P HA 0.330 nan 4.420 nan 0.000 0.265 160 P C 0.926 177.904 177.300 -0.537 0.000 1.193 160 P CA 0.812 63.149 63.100 -1.272 0.000 0.765 160 P CB 0.693 31.935 31.700 -0.764 0.000 0.823 161 G N 1.560 110.135 108.800 -0.376 0.000 3.131 161 G HA2 -0.181 3.780 3.960 0.001 0.000 0.198 161 G HA3 -0.181 3.780 3.960 0.001 0.000 0.198 161 G C 0.230 175.115 174.900 -0.025 0.000 1.435 161 G CA 0.088 45.106 45.100 -0.137 0.000 1.016 161 G HN 0.732 nan 8.290 nan 0.000 0.499 162 S N 1.541 117.250 115.700 0.015 0.000 2.569 162 S HA 0.429 4.899 4.470 0.001 0.000 0.274 162 S C 1.760 176.438 174.600 0.130 0.000 1.353 162 S CA 0.944 59.196 58.200 0.087 0.000 1.023 162 S CB 1.244 64.516 63.200 0.120 0.000 0.876 162 S HN 1.716 nan 8.310 nan 0.000 0.540 163 G N 0.519 109.389 108.800 0.116 0.000 2.422 163 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 163 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 163 G C 1.147 176.136 174.900 0.149 0.000 1.146 163 G CA 0.834 46.004 45.100 0.116 0.000 0.769 163 G HN 0.655 nan 8.290 nan 0.000 0.547 164 L N -0.347 120.976 121.223 0.167 0.000 1.989 164 L HA -0.047 4.293 4.340 0.001 0.000 0.211 164 L C 2.501 179.503 176.870 0.220 0.000 1.071 164 L CA 2.025 56.974 54.840 0.182 0.000 0.749 164 L CB -0.952 41.223 42.059 0.193 0.000 0.890 164 L HN 0.361 nan 8.230 nan 0.000 0.431 165 Y N 0.010 120.379 120.300 0.116 0.000 2.151 165 Y HA -0.352 4.200 4.550 0.003 0.000 0.284 165 Y C 2.583 178.543 175.900 0.101 0.000 1.166 165 Y CA 2.239 60.404 58.100 0.109 0.000 1.163 165 Y CB -0.271 38.230 38.460 0.069 0.000 0.974 165 Y HN 0.364 nan 8.280 nan 0.000 0.511 166 S N 0.622 116.523 115.700 0.334 0.000 2.368 166 S HA -0.217 4.254 4.470 0.001 0.000 0.225 166 S C 1.636 176.311 174.600 0.125 0.000 1.030 166 S CA 1.279 59.609 58.200 0.216 0.000 0.999 166 S CB -0.498 62.799 63.200 0.162 0.000 0.844 166 S HN 0.555 nan 8.310 nan 0.000 0.459 167 N N 2.051 120.830 118.700 0.132 0.000 2.043 167 N HA -0.027 4.714 4.740 0.001 0.000 0.193 167 N C 1.720 177.358 175.510 0.213 0.000 1.037 167 N CA 1.127 54.261 53.050 0.140 0.000 0.851 167 N CB -0.670 37.912 38.487 0.158 0.000 1.027 167 N HN 0.367 nan 8.380 nan 0.000 0.422 168 L N 1.075 122.406 121.223 0.181 0.000 2.131 168 L HA -0.131 4.210 4.340 0.001 0.000 0.210 168 L C 2.433 179.388 176.870 0.140 0.000 1.092 168 L CA 0.880 55.837 54.840 0.196 0.000 0.759 168 L CB -0.433 41.636 42.059 0.016 0.000 0.903 168 L HN 0.201 nan 8.230 nan 0.000 0.435 169 Q N -0.008 119.791 119.800 -0.001 0.000 2.297 169 Q HA -0.252 4.089 4.340 0.001 0.000 0.208 169 Q C 1.837 177.857 176.000 0.034 0.000 0.981 169 Q CA 1.267 57.059 55.803 -0.018 0.000 0.876 169 Q CB 0.053 28.794 28.738 0.005 0.000 0.921 169 Q HN 0.534 nan 8.270 nan 0.000 0.446 170 Q N -1.049 118.766 119.800 0.025 0.000 2.415 170 Q HA 0.003 4.344 4.340 0.001 0.000 0.206 170 Q C -0.740 175.134 176.000 -0.209 0.000 0.946 170 Q CA 0.149 55.887 55.803 -0.108 0.000 0.951 170 Q CB 0.427 29.044 28.738 -0.202 0.000 1.026 170 Q HN 0.276 nan 8.270 nan 0.000 0.510 171 Y N -1.106 119.212 120.300 0.031 0.000 2.631 171 Y HA 0.164 4.712 4.550 -0.004 0.000 0.328 171 Y C 0.437 176.390 175.900 0.088 0.000 1.118 171 Y CA -1.363 56.778 58.100 0.069 0.000 1.206 171 Y CB 0.890 39.412 38.460 0.103 0.000 1.337 171 Y HN -0.203 nan 8.280 nan 0.000 0.515 172 D N 1.836 122.443 120.400 0.345 0.000 2.885 172 D HA 0.173 4.814 4.640 0.001 0.000 0.234 172 D C -1.052 175.445 176.300 0.329 0.000 1.129 172 D CA 0.440 54.607 54.000 0.277 0.000 0.991 172 D CB -0.751 40.214 40.800 0.274 0.000 1.137 172 D HN 0.303 nan 8.370 nan 0.000 0.459 173 L N 1.747 123.071 121.223 0.168 0.000 2.325 173 L HA 0.353 4.693 4.340 0.001 0.000 0.278 173 L C -0.786 176.014 176.870 -0.116 0.000 1.023 173 L CA -1.468 53.334 54.840 -0.064 0.000 0.811 173 L CB 2.009 43.942 42.059 -0.211 0.000 1.249 173 L HN -0.004 nan 8.230 nan 0.000 0.431 174 P HA -0.011 nan 4.420 nan 0.000 0.219 174 P C -0.693 176.528 177.300 -0.131 0.000 1.154 174 P CA 1.114 64.087 63.100 -0.213 0.000 0.826 174 P CB 0.317 31.835 31.700 -0.304 0.000 0.795 175 Y N -3.903 116.357 120.300 -0.068 0.000 2.677 175 Y HA 0.589 5.142 4.550 0.004 0.000 0.334 175 Y C -2.139 173.724 175.900 -0.062 0.000 1.154 175 Y CA -2.602 55.471 58.100 -0.046 0.000 1.070 175 Y CB -0.499 37.949 38.460 -0.019 0.000 1.294 175 Y HN -0.413 nan 8.280 nan 0.000 0.475 176 P HA 0.019 nan 4.420 nan 0.000 0.231 176 P C 0.222 177.807 177.300 0.475 0.000 1.168 176 P CA 1.143 64.384 63.100 0.235 0.000 0.779 176 P CB 0.389 32.240 31.700 0.252 0.000 0.844 177 E N 0.441 120.982 120.200 0.570 0.000 2.347 177 E HA -0.001 4.349 4.350 0.001 0.000 0.196 177 E C 2.169 178.997 176.600 0.381 0.000 1.008 177 E CA 0.865 57.656 56.400 0.652 0.000 0.852 177 E CB -0.884 29.151 29.700 0.558 0.000 0.783 177 E HN 0.174 nan 8.360 nan 0.000 0.505 178 A N 1.588 124.444 122.820 0.061 0.000 1.986 178 A HA -0.218 4.103 4.320 0.001 0.000 0.220 178 A C 2.213 179.533 177.584 -0.441 0.000 1.171 178 A CA 1.507 53.313 52.037 -0.385 0.000 0.640 178 A CB -1.012 17.400 19.000 -0.980 0.000 0.811 178 A HN 0.501 nan 8.150 nan 0.000 0.451 179 I N -4.322 115.976 120.570 -0.454 0.000 2.423 179 I HA -0.176 3.995 4.170 0.001 0.000 0.254 179 I C 1.462 177.199 176.117 -0.632 0.000 1.151 179 I CA 1.608 62.631 61.300 -0.462 0.000 1.421 179 I CB -0.574 37.095 38.000 -0.552 0.000 1.079 179 I HN 0.160 nan 8.210 nan 0.000 0.431 180 F N 1.990 121.707 119.950 -0.387 0.000 2.731 180 F HA 0.305 4.834 4.527 0.003 0.000 0.304 180 F C 0.611 176.221 175.800 -0.317 0.000 1.133 180 F CA -0.084 57.434 58.000 -0.803 0.000 1.380 180 F CB -0.274 38.401 39.000 -0.542 0.000 1.079 180 F HN 0.120 nan 8.300 nan 0.000 0.550 181 E N 0.480 120.757 120.200 0.128 0.000 2.151 181 E HA 0.249 4.599 4.350 0.001 0.000 0.275 181 E C 0.774 177.608 176.600 0.390 0.000 0.936 181 E CA -0.326 56.262 56.400 0.314 0.000 0.777 181 E CB 1.702 31.535 29.700 0.221 0.000 1.108 181 E HN 0.187 nan 8.360 nan 0.000 0.401 182 L N 4.322 125.760 121.223 0.359 0.000 1.989 182 L HA -0.143 4.197 4.340 0.001 0.000 0.211 182 L C -0.786 176.191 176.870 0.178 0.000 1.071 182 L CA 1.473 56.382 54.840 0.115 0.000 0.749 182 L CB -1.245 40.855 42.059 0.068 0.000 0.890 182 L HN 0.439 nan 8.230 nan 0.000 0.431 183 P HA -0.262 nan 4.420 nan 0.000 0.216 183 P C 1.568 179.034 177.300 0.276 0.000 1.154 183 P CA 1.744 65.010 63.100 0.278 0.000 0.865 183 P CB -0.079 31.751 31.700 0.216 0.000 0.789 184 F N -1.488 118.551 119.950 0.147 0.000 2.163 184 F HA -0.093 4.443 4.527 0.015 0.000 0.297 184 F C 2.148 178.010 175.800 0.104 0.000 1.094 184 F CA 0.858 58.945 58.000 0.145 0.000 1.290 184 F CB -0.634 38.415 39.000 0.081 0.000 1.017 184 F HN -0.222 nan 8.300 nan 0.000 0.483 185 F N -0.233 119.781 119.950 0.106 0.000 2.202 185 F HA -0.234 4.298 4.527 0.008 0.000 0.301 185 F C 1.395 177.034 175.800 -0.269 0.000 1.082 185 F CA 1.606 59.508 58.000 -0.164 0.000 1.313 185 F CB -0.486 38.259 39.000 -0.424 0.000 1.024 185 F HN -0.042 nan 8.300 nan 0.000 0.495 186 F N -1.360 118.611 119.950 0.035 0.000 2.619 186 F HA 0.075 4.600 4.527 -0.003 0.000 0.293 186 F C 2.342 178.080 175.800 -0.103 0.000 1.119 186 F CA 0.882 58.845 58.000 -0.060 0.000 1.445 186 F CB -1.219 37.816 39.000 0.059 0.000 1.119 186 F HN 0.106 nan 8.300 nan 0.000 0.573 187 H N 0.188 119.219 119.070 -0.065 0.000 2.357 187 H HA -0.017 4.531 4.556 -0.013 0.000 0.301 187 H C 0.130 175.280 175.328 -0.297 0.000 1.082 187 H CA 1.727 57.651 56.048 -0.206 0.000 1.342 187 H CB 0.152 29.718 29.762 -0.326 0.000 1.389 187 H HN 0.129 nan 8.280 nan 0.000 0.511 188 N N -1.183 117.071 118.700 -0.742 0.000 2.777 188 N HA 0.108 4.849 4.740 0.001 0.000 0.260 188 N C -2.783 172.448 175.510 -0.464 0.000 1.113 188 N CA -1.331 51.318 53.050 -0.668 0.000 0.996 188 N CB 1.581 39.551 38.487 -0.861 0.000 1.584 188 N HN -0.016 nan 8.380 nan 0.000 0.573 189 P HA 0.170 nan 4.420 nan 0.000 0.261 189 P C 0.531 177.851 177.300 0.033 0.000 1.268 189 P CA 0.267 63.116 63.100 -0.418 0.000 0.833 189 P CB 0.674 32.038 31.700 -0.559 0.000 1.231 190 K N 0.376 120.785 120.400 0.015 0.000 2.062 190 K HA -0.004 4.316 4.320 0.001 0.000 0.205 190 K C -0.645 175.874 176.600 -0.135 0.000 1.051 190 K CA 1.473 57.816 56.287 0.093 0.000 0.941 190 K CB -1.544 31.035 32.500 0.133 0.000 0.719 190 K HN 0.158 nan 8.250 nan 0.000 0.440 191 P HA -0.205 nan 4.420 nan 0.000 0.216 191 P C 1.174 178.319 177.300 -0.258 0.000 1.153 191 P CA 1.161 63.849 63.100 -0.685 0.000 0.858 191 P CB -0.023 31.426 31.700 -0.418 0.000 0.789 192 F N -0.622 119.190 119.950 -0.230 0.000 2.102 192 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 192 F C 1.884 177.564 175.800 -0.200 0.000 1.105 192 F CA 1.476 59.318 58.000 -0.262 0.000 1.239 192 F CB -0.975 37.955 39.000 -0.116 0.000 0.991 192 F HN -0.231 nan 8.300 nan 0.000 0.474 193 F N 0.465 120.376 119.950 -0.065 0.000 2.451 193 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 193 F C 2.424 178.111 175.800 -0.188 0.000 1.101 193 F CA 1.385 59.290 58.000 -0.158 0.000 1.436 193 F CB -1.443 37.559 39.000 0.002 0.000 1.074 193 F HN -0.089 nan 8.300 nan 0.000 0.553 194 T N 0.341 114.892 114.554 -0.005 0.000 2.746 194 T HA -0.203 4.148 4.350 0.001 0.000 0.267 194 T C 2.079 176.735 174.700 -0.074 0.000 1.039 194 T CA 1.247 63.340 62.100 -0.012 0.000 1.142 194 T CB -0.460 68.422 68.868 0.024 0.000 0.866 194 T HN 0.168 nan 8.240 nan 0.000 0.444 195 L N 0.888 121.995 121.223 -0.194 0.000 2.109 195 L HA 0.180 4.520 4.340 0.001 0.000 0.207 195 L C 2.611 179.355 176.870 -0.209 0.000 1.086 195 L CA 1.441 56.168 54.840 -0.188 0.000 0.760 195 L CB -0.798 41.078 42.059 -0.304 0.000 0.910 195 L HN 0.208 nan 8.230 nan 0.000 0.437 196 A N -0.029 122.585 122.820 -0.343 0.000 1.865 196 A HA -0.313 4.007 4.320 0.001 0.000 0.217 196 A C 2.432 179.834 177.584 -0.304 0.000 1.191 196 A CA 2.293 54.100 52.037 -0.384 0.000 0.623 196 A CB -0.773 18.142 19.000 -0.141 0.000 0.826 196 A HN 0.510 nan 8.150 nan 0.000 0.444 197 K N -0.235 120.056 120.400 -0.181 0.000 2.063 197 K HA -0.255 4.066 4.320 0.001 0.000 0.208 197 K C 1.929 178.481 176.600 -0.080 0.000 1.048 197 K CA 2.027 58.218 56.287 -0.161 0.000 0.928 197 K CB -0.234 32.198 32.500 -0.113 0.000 0.713 197 K HN 0.382 nan 8.250 nan 0.000 0.442 198 E N 0.709 120.887 120.200 -0.038 0.000 2.209 198 E HA -0.142 4.209 4.350 0.001 0.000 0.196 198 E C 1.631 178.304 176.600 0.122 0.000 0.993 198 E CA 1.316 57.745 56.400 0.049 0.000 0.819 198 E CB 0.008 29.762 29.700 0.091 0.000 0.745 198 E HN 0.482 nan 8.360 nan 0.000 0.477 199 L N -0.750 120.478 121.223 0.007 0.000 2.731 199 L HA 0.195 4.535 4.340 0.001 0.000 0.240 199 L C -0.018 176.800 176.870 -0.086 0.000 1.120 199 L CA -0.493 54.364 54.840 0.030 0.000 0.913 199 L CB 0.233 42.292 42.059 0.000 0.000 1.213 199 L HN 0.090 nan 8.230 nan 0.000 0.515 200 Y N 2.367 122.452 120.300 -0.358 0.000 2.702 200 Y HA -0.008 4.543 4.550 0.001 0.000 0.336 200 Y C -1.733 174.106 175.900 -0.100 0.000 1.235 200 Y CA -1.853 56.054 58.100 -0.322 0.000 1.492 200 Y CB 0.054 38.360 38.460 -0.256 0.000 1.308 200 Y HN -0.092 nan 8.280 nan 0.000 0.589 201 P HA 0.078 nan 4.420 nan 0.000 0.258 201 P C 0.345 177.653 177.300 0.014 0.000 1.187 201 P CA 1.816 64.880 63.100 -0.060 0.000 0.767 201 P CB 0.192 31.817 31.700 -0.124 0.000 0.770 202 G N 3.633 112.445 108.800 0.019 0.000 3.514 202 G HA2 -0.199 3.762 3.960 0.001 0.000 0.197 202 G HA3 -0.199 3.762 3.960 0.001 0.000 0.197 202 G C 1.158 176.029 174.900 -0.049 0.000 1.098 202 G CA -0.221 44.881 45.100 0.003 0.000 0.884 202 G HN 0.424 nan 8.290 nan 0.000 0.433 203 N N -0.188 118.451 118.700 -0.102 0.000 2.381 203 N HA 0.223 4.963 4.740 0.001 0.000 0.182 203 N C -0.158 175.013 175.510 -0.565 0.000 1.025 203 N CA 1.061 53.895 53.050 -0.360 0.000 0.888 203 N CB -0.007 38.188 38.487 -0.487 0.000 0.965 203 N HN 0.524 nan 8.380 nan 0.000 0.438 204 Y N -0.904 119.397 120.300 0.002 0.000 2.581 204 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 204 Y C -0.492 175.399 175.900 -0.014 0.000 1.036 204 Y CA -1.181 56.919 58.100 0.001 0.000 1.042 204 Y CB 1.432 39.892 38.460 -0.001 0.000 1.289 204 Y HN -0.407 nan 8.280 nan 0.000 0.471 205 K N 2.845 123.352 120.400 0.179 0.000 2.203 205 K HA 0.532 4.853 4.320 0.001 0.000 0.251 205 K C -2.864 173.748 176.600 0.020 0.000 0.944 205 K CA -2.563 53.782 56.287 0.096 0.000 0.829 205 K CB 0.876 33.452 32.500 0.127 0.000 1.125 205 K HN 0.168 nan 8.250 nan 0.000 0.430 206 P HA 0.068 nan 4.420 nan 0.000 0.271 206 P C -0.963 176.373 177.300 0.060 0.000 1.216 206 P CA -0.392 62.485 63.100 -0.372 0.000 0.776 206 P CB 0.427 31.706 31.700 -0.701 0.000 0.881 207 N N 0.566 119.460 118.700 0.323 0.000 2.566 207 N HA 0.187 4.927 4.740 0.001 0.000 0.299 207 N C 1.123 176.875 175.510 0.403 0.000 1.277 207 N CA -1.001 52.258 53.050 0.348 0.000 0.965 207 N CB -0.373 38.267 38.487 0.254 0.000 1.142 207 N HN 0.047 nan 8.380 nan 0.000 0.596 208 V N -0.184 119.936 119.914 0.342 0.000 2.278 208 V HA -0.318 3.802 4.120 0.001 0.000 0.251 208 V C 1.779 178.032 176.094 0.266 0.000 1.062 208 V CA 2.790 65.285 62.300 0.324 0.000 1.038 208 V CB -1.191 30.747 31.823 0.192 0.000 0.646 208 V HN 0.866 nan 8.190 nan 0.000 0.447 209 T N -0.331 114.301 114.554 0.130 0.000 2.624 209 T HA -0.256 4.094 4.350 0.001 0.000 0.268 209 T C 1.631 176.341 174.700 0.017 0.000 1.041 209 T CA 2.062 64.183 62.100 0.035 0.000 1.159 209 T CB -0.575 68.204 68.868 -0.149 0.000 0.863 209 T HN 0.739 nan 8.240 nan 0.000 0.434 210 H N -0.481 118.601 119.070 0.020 0.000 2.353 210 H HA -0.098 4.458 4.556 0.001 0.000 0.298 210 H C 2.225 177.496 175.328 -0.094 0.000 1.103 210 H CA 1.709 57.690 56.048 -0.111 0.000 1.293 210 H CB -0.514 29.061 29.762 -0.312 0.000 1.372 210 H HN 0.454 nan 8.280 nan 0.000 0.501 211 Y N -0.179 120.268 120.300 0.244 0.000 2.373 211 Y HA -0.128 4.423 4.550 0.001 0.000 0.293 211 Y C 2.505 178.505 175.900 0.166 0.000 1.129 211 Y CA 0.374 58.574 58.100 0.167 0.000 1.226 211 Y CB -0.598 37.945 38.460 0.139 0.000 1.000 211 Y HN 0.072 nan 8.280 nan 0.000 0.549 212 F N 0.220 120.291 119.950 0.202 0.000 2.202 212 F HA -0.206 4.321 4.527 0.001 0.000 0.301 212 F C 1.573 177.456 175.800 0.138 0.000 1.082 212 F CA 1.501 59.596 58.000 0.159 0.000 1.313 212 F CB -0.457 38.630 39.000 0.145 0.000 1.024 212 F HN -0.034 nan 8.300 nan 0.000 0.495 213 L N -0.515 120.667 121.223 -0.068 0.000 2.209 213 L HA -0.039 4.301 4.340 0.001 0.000 0.207 213 L C 2.516 179.350 176.870 -0.061 0.000 1.094 213 L CA 0.739 55.488 54.840 -0.152 0.000 0.790 213 L CB -0.579 41.466 42.059 -0.024 0.000 0.932 213 L HN 0.017 nan 8.230 nan 0.000 0.447 214 R N 0.819 121.334 120.500 0.026 0.000 2.083 214 R HA -0.191 4.150 4.340 0.001 0.000 0.237 214 R C 2.095 178.419 176.300 0.041 0.000 1.137 214 R CA 1.619 57.769 56.100 0.083 0.000 0.951 214 R CB -0.768 29.628 30.300 0.160 0.000 0.851 214 R HN 0.108 nan 8.270 nan 0.000 0.434 215 L N -0.082 121.120 121.223 -0.035 0.000 1.970 215 L HA -0.159 4.182 4.340 0.001 0.000 0.212 215 L C 1.930 178.684 176.870 -0.193 0.000 1.071 215 L CA 1.674 56.414 54.840 -0.167 0.000 0.751 215 L CB -0.961 40.955 42.059 -0.238 0.000 0.889 215 L HN 0.239 nan 8.230 nan 0.000 0.432 216 L N -0.671 120.420 121.223 -0.220 0.000 2.010 216 L HA -0.339 4.002 4.340 0.001 0.000 0.219 216 L C 2.636 179.490 176.870 -0.027 0.000 1.077 216 L CA 2.341 57.109 54.840 -0.120 0.000 0.773 216 L CB -1.518 40.415 42.059 -0.211 0.000 0.892 216 L HN 0.535 nan 8.230 nan 0.000 0.436 217 H N -0.528 118.483 119.070 -0.098 0.000 2.289 217 H HA -0.174 4.383 4.556 0.001 0.000 0.296 217 H C 1.927 177.222 175.328 -0.055 0.000 1.091 217 H CA 2.172 58.184 56.048 -0.060 0.000 1.274 217 H CB -0.208 29.525 29.762 -0.047 0.000 1.364 217 H HN 0.333 nan 8.280 nan 0.000 0.490 218 D N 0.159 120.454 120.400 -0.175 0.000 2.178 218 D HA -0.100 4.541 4.640 0.001 0.000 0.201 218 D C 1.423 177.599 176.300 -0.206 0.000 0.980 218 D CA 1.134 54.990 54.000 -0.239 0.000 0.842 218 D CB -0.108 40.609 40.800 -0.139 0.000 0.948 218 D HN 0.463 nan 8.370 nan 0.000 0.472 219 K N -0.352 119.953 120.400 -0.157 0.000 2.522 219 K HA 0.203 4.523 4.320 0.001 0.000 0.194 219 K C 0.950 177.513 176.600 -0.062 0.000 1.026 219 K CA 0.351 56.583 56.287 -0.091 0.000 1.119 219 K CB 0.456 32.937 32.500 -0.032 0.000 0.856 219 K HN 0.076 nan 8.250 nan 0.000 0.513 220 G N 1.671 110.402 108.800 -0.114 0.000 2.198 220 G HA2 -0.255 3.706 3.960 0.001 0.000 0.260 220 G HA3 -0.255 3.706 3.960 0.001 0.000 0.260 220 G C 0.386 175.276 174.900 -0.015 0.000 1.025 220 G CA 0.050 45.100 45.100 -0.082 0.000 0.769 220 G HN 0.320 nan 8.290 nan 0.000 0.507 221 L N -1.126 120.101 121.223 0.006 0.000 2.628 221 L HA 0.462 4.802 4.340 0.001 0.000 0.229 221 L C 0.907 177.792 176.870 0.025 0.000 1.137 221 L CA -0.201 54.656 54.840 0.028 0.000 0.909 221 L CB 0.437 42.533 42.059 0.061 0.000 1.137 221 L HN 0.251 nan 8.230 nan 0.000 0.470 222 L N 0.149 121.399 121.223 0.046 0.000 2.277 222 L HA 0.251 4.592 4.340 0.001 0.000 0.284 222 L C 0.546 177.444 176.870 0.046 0.000 1.028 222 L CA -0.093 54.777 54.840 0.051 0.000 0.835 222 L CB 1.170 43.289 42.059 0.100 0.000 1.215 222 L HN -0.084 nan 8.230 nan 0.000 0.425 223 L N 3.764 124.993 121.223 0.010 0.000 2.007 223 L HA 0.231 4.572 4.340 0.001 0.000 0.205 223 L C 0.710 177.582 176.870 0.002 0.000 1.073 223 L CA 1.398 56.239 54.840 0.001 0.000 0.744 223 L CB -0.231 41.811 42.059 -0.029 0.000 0.898 223 L HN 0.792 nan 8.230 nan 0.000 0.435 224 R N -1.799 118.703 120.500 0.002 0.000 2.710 224 R HA 0.561 4.901 4.340 0.001 0.000 0.270 224 R C -2.080 174.247 176.300 0.044 0.000 1.021 224 R CA -0.532 55.571 56.100 0.005 0.000 0.889 224 R CB 1.138 31.468 30.300 0.051 0.000 1.243 224 R HN -0.032 nan 8.270 nan 0.000 0.464 225 L N 3.211 124.426 121.223 -0.014 0.000 2.377 225 L HA 0.500 4.840 4.340 0.001 0.000 0.270 225 L C -1.798 175.096 176.870 0.039 0.000 0.991 225 L CA -0.352 54.522 54.840 0.056 0.000 0.851 225 L CB 0.955 43.019 42.059 0.008 0.000 1.218 225 L HN 0.646 nan 8.230 nan 0.000 0.420 226 Y N 3.405 123.784 120.300 0.132 0.000 2.425 226 Y HA 0.467 5.018 4.550 0.001 0.000 0.347 226 Y C 0.886 177.025 175.900 0.399 0.000 0.976 226 Y CA 0.009 58.275 58.100 0.276 0.000 1.190 226 Y CB 1.452 40.053 38.460 0.236 0.000 1.136 226 Y HN 0.610 nan 8.280 nan 0.000 0.517 227 T N 2.678 117.449 114.554 0.362 0.000 2.859 227 T HA 0.210 4.560 4.350 0.001 0.000 0.281 227 T C 0.578 175.296 174.700 0.031 0.000 1.005 227 T CA -0.416 61.804 62.100 0.201 0.000 1.025 227 T CB 1.332 70.254 68.868 0.090 0.000 0.977 227 T HN 0.804 nan 8.240 nan 0.000 0.458 228 Q N 1.857 121.502 119.800 -0.258 0.000 2.378 228 Q HA 0.169 4.509 4.340 0.001 0.000 0.216 228 Q C 0.233 175.947 176.000 -0.477 0.000 0.892 228 Q CA -0.181 55.270 55.803 -0.587 0.000 0.931 228 Q CB 0.354 28.511 28.738 -0.968 0.000 1.086 228 Q HN 0.583 nan 8.270 nan 0.000 0.528 229 N N 1.256 119.815 118.700 -0.235 0.000 2.381 229 N HA 0.005 4.746 4.740 0.001 0.000 0.241 229 N C 0.705 176.174 175.510 -0.068 0.000 1.279 229 N CA 0.514 53.485 53.050 -0.132 0.000 0.896 229 N CB 0.611 39.078 38.487 -0.033 0.000 1.118 229 N HN 0.251 nan 8.380 nan 0.000 0.438 230 I N -2.785 117.784 120.570 -0.001 0.000 4.050 230 I HA 0.228 4.399 4.170 0.001 0.000 0.327 230 I C 0.150 176.375 176.117 0.180 0.000 1.473 230 I CA -0.357 60.983 61.300 0.067 0.000 1.124 230 I CB 0.109 38.147 38.000 0.064 0.000 1.129 230 I HN 0.186 nan 8.210 nan 0.000 0.428 231 D N 1.607 122.078 120.400 0.118 0.000 2.350 231 D HA 0.020 4.661 4.640 0.001 0.000 0.216 231 D C 1.845 178.197 176.300 0.088 0.000 0.968 231 D CA 0.979 55.045 54.000 0.110 0.000 0.894 231 D CB -0.330 40.487 40.800 0.028 0.000 0.909 231 D HN 0.473 nan 8.370 nan 0.000 0.520 232 G N 0.156 108.999 108.800 0.072 0.000 2.179 232 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 232 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 232 G C 0.822 175.706 174.900 -0.027 0.000 1.010 232 G CA 0.620 45.740 45.100 0.033 0.000 0.736 232 G HN 0.436 nan 8.290 nan 0.000 0.513 233 L N -1.049 120.128 121.223 -0.076 0.000 2.240 233 L HA 0.086 4.426 4.340 0.001 0.000 0.211 233 L C 2.687 179.427 176.870 -0.216 0.000 1.106 233 L CA 1.375 56.069 54.840 -0.243 0.000 0.793 233 L CB -0.306 41.408 42.059 -0.575 0.000 0.927 233 L HN 0.277 nan 8.230 nan 0.000 0.446 234 E N 0.495 120.663 120.200 -0.052 0.000 2.021 234 E HA -0.228 4.122 4.350 0.001 0.000 0.200 234 E C 2.295 178.866 176.600 -0.048 0.000 1.015 234 E CA 1.517 57.919 56.400 0.004 0.000 0.824 234 E CB -0.094 29.628 29.700 0.037 0.000 0.762 234 E HN 0.282 nan 8.360 nan 0.000 0.454 235 R N 0.207 120.682 120.500 -0.042 0.000 2.094 235 R HA -0.156 4.184 4.340 0.001 0.000 0.239 235 R C 2.452 178.729 176.300 -0.038 0.000 1.137 235 R CA 1.592 57.669 56.100 -0.039 0.000 0.943 235 R CB -1.045 29.239 30.300 -0.027 0.000 0.850 235 R HN 0.111 nan 8.270 nan 0.000 0.433 236 V N 1.679 121.562 119.914 -0.051 0.000 2.317 236 V HA -0.282 3.838 4.120 0.001 0.000 0.251 236 V C 2.439 178.508 176.094 -0.041 0.000 1.065 236 V CA 2.260 64.532 62.300 -0.045 0.000 1.049 236 V CB -0.703 31.080 31.823 -0.066 0.000 0.651 236 V HN 0.520 nan 8.190 nan 0.000 0.450 237 S N -0.347 115.287 115.700 -0.110 0.000 2.603 237 S HA 0.206 4.677 4.470 0.001 0.000 0.229 237 S C 1.497 176.122 174.600 0.041 0.000 0.972 237 S CA 1.005 59.135 58.200 -0.117 0.000 0.935 237 S CB 0.218 63.213 63.200 -0.341 0.000 0.769 237 S HN 1.298 nan 8.310 nan 0.000 0.536 238 G N 0.530 109.348 108.800 0.030 0.000 2.184 238 G HA2 -0.167 3.794 3.960 0.001 0.000 0.206 238 G HA3 -0.167 3.794 3.960 0.001 0.000 0.206 238 G C -0.045 174.867 174.900 0.020 0.000 0.995 238 G CA -0.121 45.012 45.100 0.055 0.000 0.651 238 G HN 0.583 nan 8.290 nan 0.000 0.511 239 I N 2.375 122.917 120.570 -0.046 0.000 2.371 239 I HA 0.301 4.472 4.170 0.001 0.000 0.290 239 I C -1.824 174.195 176.117 -0.163 0.000 1.028 239 I CA -2.117 59.079 61.300 -0.173 0.000 1.345 239 I CB 1.009 38.903 38.000 -0.176 0.000 1.407 239 I HN -0.138 nan 8.210 nan 0.000 0.501 240 P HA 0.017 nan 4.420 nan 0.000 0.267 240 P C 0.498 177.734 177.300 -0.108 0.000 1.200 240 P CA -0.075 62.956 63.100 -0.115 0.000 0.772 240 P CB 0.864 32.511 31.700 -0.087 0.000 0.855 241 A N 2.660 125.444 122.820 -0.060 0.000 1.978 241 A HA -0.198 4.123 4.320 0.001 0.000 0.220 241 A C 2.125 179.675 177.584 -0.057 0.000 1.170 241 A CA 2.218 54.225 52.037 -0.051 0.000 0.636 241 A CB -1.561 17.423 19.000 -0.027 0.000 0.810 241 A HN 0.627 nan 8.150 nan 0.000 0.448 242 S N -0.390 115.280 115.700 -0.051 0.000 2.383 242 S HA -0.118 4.353 4.470 0.001 0.000 0.227 242 S C 1.711 176.270 174.600 -0.068 0.000 1.026 242 S CA 1.196 59.369 58.200 -0.045 0.000 0.981 242 S CB -0.244 62.943 63.200 -0.022 0.000 0.818 242 S HN 0.406 nan 8.310 nan 0.000 0.472 243 K N 1.146 121.487 120.400 -0.099 0.000 2.442 243 K HA 0.224 4.544 4.320 0.001 0.000 0.198 243 K C 0.440 176.962 176.600 -0.131 0.000 1.044 243 K CA 0.320 56.533 56.287 -0.123 0.000 0.948 243 K CB -0.572 31.793 32.500 -0.226 0.000 0.762 243 K HN 0.499 nan 8.250 nan 0.000 0.472 244 L N 0.289 121.436 121.223 -0.127 0.000 2.334 244 L HA 0.359 4.699 4.340 0.001 0.000 0.273 244 L C -0.427 176.344 176.870 -0.165 0.000 1.013 244 L CA -0.987 53.776 54.840 -0.129 0.000 0.816 244 L CB 2.225 44.235 42.059 -0.080 0.000 1.278 244 L HN -0.394 nan 8.230 nan 0.000 0.431 245 V N 1.745 121.520 119.914 -0.232 0.000 2.357 245 V HA 0.207 4.328 4.120 0.001 0.000 0.281 245 V C -0.463 175.630 176.094 -0.001 0.000 1.015 245 V CA -0.544 61.639 62.300 -0.195 0.000 0.827 245 V CB 1.431 32.943 31.823 -0.519 0.000 1.018 245 V HN 0.695 nan 8.190 nan 0.000 0.432 246 E N 3.285 123.512 120.200 0.045 0.000 1.924 246 E HA 0.396 4.746 4.350 0.001 0.000 0.261 246 E C 1.079 177.758 176.600 0.132 0.000 1.088 246 E CA -0.084 56.363 56.400 0.078 0.000 0.909 246 E CB 1.111 30.831 29.700 0.033 0.000 1.112 246 E HN 0.832 nan 8.360 nan 0.000 0.425 247 A N 2.476 125.436 122.820 0.234 0.000 2.255 247 A HA -0.095 4.225 4.320 0.001 0.000 0.206 247 A C 0.634 178.347 177.584 0.215 0.000 1.193 247 A CA 0.770 52.975 52.037 0.281 0.000 0.794 247 A CB -0.119 19.194 19.000 0.520 0.000 0.794 247 A HN 0.507 nan 8.150 nan 0.000 0.481 248 H N -1.523 117.497 119.070 -0.083 0.000 2.785 248 H HA 0.416 4.972 4.556 0.001 0.000 0.268 248 H C 1.169 176.425 175.328 -0.120 0.000 1.153 248 H CA 0.098 56.056 56.048 -0.150 0.000 1.111 248 H CB 0.297 29.933 29.762 -0.209 0.000 1.633 248 H HN 0.634 nan 8.280 nan 0.000 0.576 249 G N 0.045 108.851 108.800 0.010 0.000 2.741 249 G HA2 -0.123 3.837 3.960 0.001 0.000 0.222 249 G HA3 -0.123 3.837 3.960 0.001 0.000 0.222 249 G C -0.235 174.628 174.900 -0.062 0.000 1.364 249 G CA -0.118 44.963 45.100 -0.033 0.000 0.866 249 G HN 0.540 nan 8.290 nan 0.000 0.555 250 T N -1.901 112.587 114.554 -0.110 0.000 2.889 250 T HA 0.611 4.961 4.350 0.001 0.000 0.315 250 T C 0.209 174.804 174.700 -0.175 0.000 1.291 250 T CA 0.115 62.149 62.100 -0.110 0.000 1.028 250 T CB 1.143 69.999 68.868 -0.021 0.000 1.235 250 T HN 0.835 nan 8.240 nan 0.000 0.491 251 F N 1.980 121.927 119.950 -0.006 0.000 2.789 251 F HA 0.339 4.866 4.527 -0.001 0.000 0.300 251 F C 2.429 178.146 175.800 -0.138 0.000 1.132 251 F CA 0.463 58.423 58.000 -0.067 0.000 1.404 251 F CB -0.252 38.598 39.000 -0.250 0.000 1.114 251 F HN 0.748 nan 8.300 nan 0.000 0.584 252 A N -1.214 121.641 122.820 0.059 0.000 2.070 252 A HA -0.029 4.291 4.320 0.001 0.000 0.220 252 A C 1.347 178.980 177.584 0.083 0.000 1.159 252 A CA 1.416 53.471 52.037 0.030 0.000 0.656 252 A CB -0.344 18.667 19.000 0.018 0.000 0.800 252 A HN 0.227 nan 8.150 nan 0.000 0.453 253 S N -2.533 113.231 115.700 0.107 0.000 2.569 253 S HA 0.715 5.185 4.470 0.001 0.000 0.280 253 S C -0.812 173.892 174.600 0.174 0.000 1.111 253 S CA 0.078 58.357 58.200 0.131 0.000 0.887 253 S CB 1.690 64.936 63.200 0.077 0.000 1.095 253 S HN 1.294 nan 8.310 nan 0.000 0.476 254 A N 2.017 124.969 122.820 0.221 0.000 2.556 254 A HA 0.871 5.191 4.320 0.001 0.000 0.294 254 A C -0.917 176.823 177.584 0.260 0.000 1.091 254 A CA -0.697 51.494 52.037 0.255 0.000 0.704 254 A CB 1.757 20.964 19.000 0.345 0.000 1.300 254 A HN 0.728 nan 8.150 nan 0.000 0.406 255 T N 0.292 114.979 114.554 0.221 0.000 2.893 255 T HA 0.424 4.774 4.350 0.001 0.000 0.293 255 T C -0.379 174.465 174.700 0.239 0.000 1.027 255 T CA -0.340 61.870 62.100 0.183 0.000 0.988 255 T CB 1.182 70.091 68.868 0.067 0.000 1.043 255 T HN 1.159 nan 8.240 nan 0.000 0.461 256 C N 3.842 123.311 119.300 0.282 0.000 2.629 256 C HA 0.285 4.745 4.460 0.001 0.000 0.410 256 C C 2.313 177.404 174.990 0.168 0.000 1.339 256 C CA 0.468 59.645 59.018 0.267 0.000 1.810 256 C CB -0.881 27.043 27.740 0.306 0.000 2.549 256 C HN 1.096 nan 8.230 nan 0.000 0.589 257 T N 2.734 117.397 114.554 0.182 0.000 3.051 257 T HA -0.070 4.281 4.350 0.001 0.000 0.269 257 T C 1.212 175.961 174.700 0.082 0.000 1.127 257 T CA 1.564 63.760 62.100 0.160 0.000 1.107 257 T CB -0.131 68.917 68.868 0.299 0.000 0.898 257 T HN 0.625 nan 8.240 nan 0.000 0.517 258 V N 0.888 120.848 119.914 0.077 0.000 2.627 258 V HA 0.053 4.174 4.120 0.001 0.000 0.239 258 V C 2.935 179.048 176.094 0.032 0.000 1.077 258 V CA 0.930 63.250 62.300 0.032 0.000 1.103 258 V CB 0.164 32.004 31.823 0.028 0.000 0.802 258 V HN 0.849 nan 8.190 nan 0.000 0.482 259 C N -0.547 118.785 119.300 0.053 0.000 2.780 259 C HA 0.233 4.693 4.460 0.001 0.000 0.267 259 C C 1.212 176.217 174.990 0.024 0.000 1.266 259 C CA -0.176 58.864 59.018 0.037 0.000 1.709 259 C CB -0.077 27.691 27.740 0.046 0.000 1.975 259 C HN 0.662 nan 8.230 nan 0.000 0.582 260 Q N -0.556 119.267 119.800 0.037 0.000 2.429 260 Q HA -0.201 4.140 4.340 0.001 0.000 0.232 260 Q C -0.125 175.852 176.000 -0.038 0.000 0.724 260 Q CA 1.233 57.042 55.803 0.011 0.000 1.287 260 Q CB -2.081 26.655 28.738 -0.003 0.000 1.429 260 Q HN 0.836 nan 8.270 nan 0.000 0.721 261 R N 1.835 122.296 120.500 -0.064 0.000 2.570 261 R HA 0.210 4.551 4.340 0.001 0.000 0.277 261 R C -2.075 173.968 176.300 -0.428 0.000 1.039 261 R CA -0.992 54.947 56.100 -0.268 0.000 1.065 261 R CB 0.227 30.315 30.300 -0.353 0.000 0.964 261 R HN -0.029 nan 8.270 nan 0.000 0.428 262 P HA 0.138 nan 4.420 nan 0.000 0.274 262 P C -1.048 175.847 177.300 -0.675 0.000 1.231 262 P CA 0.065 62.960 63.100 -0.342 0.000 0.790 262 P CB 0.595 32.184 31.700 -0.185 0.000 0.951 263 F N 0.697 120.684 119.950 0.062 0.000 2.596 263 F HA 0.383 4.911 4.527 0.000 0.000 0.311 263 F C -2.359 173.489 175.800 0.081 0.000 1.116 263 F CA -2.341 55.702 58.000 0.072 0.000 0.957 263 F CB 1.509 40.562 39.000 0.088 0.000 1.250 263 F HN 0.123 nan 8.300 nan 0.000 0.444 264 P HA 0.161 nan 4.420 nan 0.000 0.271 264 P C 0.828 178.261 177.300 0.223 0.000 1.216 264 P CA 0.179 63.394 63.100 0.192 0.000 0.776 264 P CB 0.948 32.737 31.700 0.148 0.000 0.881 265 G N 2.606 111.525 108.800 0.197 0.000 2.503 265 G HA2 -0.310 3.650 3.960 0.001 0.000 0.221 265 G HA3 -0.310 3.650 3.960 0.001 0.000 0.221 265 G C 1.138 176.212 174.900 0.291 0.000 1.131 265 G CA 0.780 46.031 45.100 0.252 0.000 0.756 265 G HN 0.470 nan 8.290 nan 0.000 0.572 266 E N 0.808 121.127 120.200 0.199 0.000 2.331 266 E HA -0.034 4.316 4.350 0.001 0.000 0.199 266 E C 1.886 178.569 176.600 0.138 0.000 1.008 266 E CA 1.159 57.666 56.400 0.177 0.000 0.843 266 E CB -0.084 29.684 29.700 0.113 0.000 0.761 266 E HN 0.459 nan 8.360 nan 0.000 0.507 267 D N -0.461 120.017 120.400 0.130 0.000 2.277 267 D HA -0.053 4.588 4.640 0.001 0.000 0.208 267 D C 1.629 177.926 176.300 -0.004 0.000 0.962 267 D CA 0.668 54.699 54.000 0.052 0.000 0.865 267 D CB -0.043 40.780 40.800 0.039 0.000 0.939 267 D HN 0.446 nan 8.370 nan 0.000 0.510 268 I N -2.479 118.116 120.570 0.043 0.000 4.018 268 I HA 0.298 4.469 4.170 0.001 0.000 0.337 268 I C 1.993 178.054 176.117 -0.093 0.000 1.327 268 I CA -0.408 60.875 61.300 -0.028 0.000 1.100 268 I CB 0.178 38.200 38.000 0.037 0.000 1.025 268 I HN -0.231 nan 8.210 nan 0.000 0.396 269 R N 2.488 122.975 120.500 -0.022 0.000 2.094 269 R HA -0.191 4.149 4.340 0.001 0.000 0.239 269 R C 2.361 178.569 176.300 -0.154 0.000 1.137 269 R CA 2.337 58.374 56.100 -0.105 0.000 0.943 269 R CB -0.381 29.977 30.300 0.095 0.000 0.850 269 R HN 0.492 nan 8.270 nan 0.000 0.433 270 A N 1.005 123.769 122.820 -0.092 0.000 1.883 270 A HA -0.224 4.096 4.320 0.001 0.000 0.217 270 A C 1.758 179.262 177.584 -0.133 0.000 1.186 270 A CA 2.050 54.031 52.037 -0.094 0.000 0.624 270 A CB -0.696 18.263 19.000 -0.067 0.000 0.822 270 A HN 0.487 nan 8.150 nan 0.000 0.444 271 D N -0.249 120.055 120.400 -0.160 0.000 2.084 271 D HA -0.103 4.538 4.640 0.001 0.000 0.194 271 D C 2.173 178.323 176.300 -0.249 0.000 0.990 271 D CA 1.588 55.468 54.000 -0.199 0.000 0.826 271 D CB -0.700 39.964 40.800 -0.226 0.000 0.971 271 D HN 0.212 nan 8.370 nan 0.000 0.453 272 V N 1.338 121.066 119.914 -0.310 0.000 2.282 272 V HA -0.284 3.836 4.120 0.001 0.000 0.249 272 V C 2.441 178.385 176.094 -0.249 0.000 1.057 272 V CA 1.448 63.544 62.300 -0.339 0.000 1.032 272 V CB -0.439 31.070 31.823 -0.524 0.000 0.645 272 V HN 0.200 nan 8.190 nan 0.000 0.447 273 M N -0.142 119.322 119.600 -0.227 0.000 2.296 273 M HA 0.001 4.481 4.480 0.001 0.000 0.265 273 M C 1.962 178.196 176.300 -0.111 0.000 1.064 273 M CA 1.761 56.970 55.300 -0.152 0.000 1.109 273 M CB -1.397 31.131 32.600 -0.122 0.000 1.396 273 M HN 0.424 nan 8.290 nan 0.000 0.430 274 A N -0.575 122.176 122.820 -0.115 0.000 2.379 274 A HA 0.142 4.463 4.320 0.001 0.000 0.236 274 A C 0.028 177.559 177.584 -0.088 0.000 1.272 274 A CA -0.004 51.980 52.037 -0.088 0.000 0.886 274 A CB -0.293 18.658 19.000 -0.081 0.000 0.962 274 A HN 0.546 nan 8.150 nan 0.000 0.504 275 D N -0.574 119.761 120.400 -0.108 0.000 2.835 275 D HA -0.141 4.500 4.640 0.001 0.000 0.230 275 D C -0.149 176.080 176.300 -0.118 0.000 1.130 275 D CA 0.877 54.823 54.000 -0.090 0.000 0.738 275 D CB -1.248 39.531 40.800 -0.035 0.000 1.090 275 D HN 0.620 nan 8.370 nan 0.000 0.433 276 R N 0.111 120.507 120.500 -0.173 0.000 2.407 276 R HA 0.496 4.836 4.340 0.001 0.000 0.303 276 R C 0.229 176.344 176.300 -0.308 0.000 0.981 276 R CA -0.826 55.164 56.100 -0.183 0.000 0.905 276 R CB 1.771 31.981 30.300 -0.150 0.000 1.099 276 R HN -0.144 nan 8.270 nan 0.000 0.459 277 V N 5.726 125.471 119.914 -0.282 0.000 2.493 277 V HA 0.043 4.163 4.120 0.001 0.000 0.292 277 V C -1.678 174.208 176.094 -0.347 0.000 1.016 277 V CA -0.996 61.055 62.300 -0.415 0.000 1.097 277 V CB 0.207 31.918 31.823 -0.186 0.000 0.947 277 V HN 0.671 nan 8.190 nan 0.000 0.479 278 P HA 0.306 nan 4.420 nan 0.000 0.271 278 P C -0.533 176.701 177.300 -0.111 0.000 1.220 278 P CA -0.094 62.861 63.100 -0.242 0.000 0.768 278 P CB 0.710 32.282 31.700 -0.213 0.000 0.848 279 R N 1.753 122.190 120.500 -0.105 0.000 2.854 279 R HA 0.530 4.870 4.340 0.001 0.000 0.271 279 R C -0.597 175.650 176.300 -0.089 0.000 0.996 279 R CA -0.836 55.229 56.100 -0.058 0.000 0.961 279 R CB 1.597 31.868 30.300 -0.049 0.000 1.182 279 R HN 0.473 nan 8.270 nan 0.000 0.479 280 C N 2.606 121.886 119.300 -0.033 0.000 2.435 280 C HA 0.286 4.746 4.460 0.001 0.000 0.375 280 C C -1.153 173.833 174.990 -0.008 0.000 1.281 280 C CA -2.004 57.000 59.018 -0.022 0.000 1.963 280 C CB 0.271 28.075 27.740 0.107 0.000 2.490 280 C HN 0.627 nan 8.230 nan 0.000 0.557 281 P HA -0.131 nan 4.420 nan 0.000 0.216 281 P C 1.361 178.689 177.300 0.047 0.000 1.150 281 P CA 1.416 64.525 63.100 0.014 0.000 0.843 281 P CB 0.105 31.830 31.700 0.041 0.000 0.787 282 V N -0.574 119.391 119.914 0.086 0.000 2.403 282 V HA -0.118 4.002 4.120 0.001 0.000 0.239 282 V C 2.496 178.624 176.094 0.056 0.000 1.041 282 V CA 2.003 64.348 62.300 0.076 0.000 1.051 282 V CB -1.180 30.702 31.823 0.099 0.000 0.704 282 V HN 0.246 nan 8.190 nan 0.000 0.472 283 C N -0.551 118.789 119.300 0.066 0.000 2.912 283 C HA 0.304 4.765 4.460 0.001 0.000 0.274 283 C C 1.945 176.958 174.990 0.037 0.000 1.248 283 C CA 0.409 59.456 59.018 0.047 0.000 1.694 283 C CB -0.469 27.302 27.740 0.052 0.000 2.024 283 C HN 0.894 nan 8.230 nan 0.000 0.605 284 T N -2.328 112.248 114.554 0.037 0.000 6.885 284 T HA -0.119 4.231 4.350 0.001 0.000 0.286 284 T C 0.577 175.293 174.700 0.027 0.000 2.119 284 T CA 1.240 63.351 62.100 0.019 0.000 3.358 284 T CB -2.692 66.180 68.868 0.007 0.000 1.764 284 T HN 1.725 nan 8.240 nan 0.000 1.202 285 G N 0.007 108.837 108.800 0.049 0.000 2.667 285 G HA2 0.489 4.449 3.960 0.001 0.000 0.250 285 G HA3 0.489 4.449 3.960 0.001 0.000 0.250 285 G C 0.156 175.114 174.900 0.097 0.000 1.212 285 G CA -0.160 44.981 45.100 0.068 0.000 0.874 285 G HN 0.930 nan 8.290 nan 0.000 0.561 286 V N 0.239 120.239 119.914 0.143 0.000 2.529 286 V HA 0.075 4.196 4.120 0.001 0.000 0.292 286 V C 0.479 176.730 176.094 0.262 0.000 1.028 286 V CA -0.181 62.245 62.300 0.210 0.000 1.074 286 V CB 1.162 33.163 31.823 0.296 0.000 0.958 286 V HN 0.405 nan 8.190 nan 0.000 0.481 287 V N 6.307 126.366 119.914 0.241 0.000 2.385 287 V HA 0.319 4.439 4.120 0.001 0.000 0.269 287 V C 0.216 176.559 176.094 0.415 0.000 1.043 287 V CA -0.495 61.966 62.300 0.268 0.000 0.906 287 V CB 0.986 32.877 31.823 0.114 0.000 0.995 287 V HN 0.864 nan 8.190 nan 0.000 0.467 288 K N 6.854 127.465 120.400 0.352 0.000 2.182 288 K HA 0.528 4.848 4.320 0.001 0.000 0.262 288 K C -2.750 173.993 176.600 0.239 0.000 0.957 288 K CA -2.199 54.266 56.287 0.296 0.000 0.842 288 K CB 1.966 34.425 32.500 -0.068 0.000 1.099 288 K HN 0.308 nan 8.250 nan 0.000 0.438 289 P HA -0.045 nan 4.420 nan 0.000 0.264 289 P C -0.960 176.378 177.300 0.064 0.000 1.183 289 P CA 0.102 63.379 63.100 0.295 0.000 0.763 289 P CB 0.373 32.349 31.700 0.459 0.000 0.807 290 D N 2.901 123.320 120.400 0.031 0.000 2.906 290 D HA -0.001 4.640 4.640 0.001 0.000 0.237 290 D C 0.470 176.722 176.300 -0.080 0.000 1.201 290 D CA 0.725 54.704 54.000 -0.034 0.000 0.998 290 D CB -0.519 40.276 40.800 -0.008 0.000 1.183 290 D HN 0.174 nan 8.370 nan 0.000 0.436 291 I N 0.841 121.367 120.570 -0.073 0.000 2.396 291 I HA 0.085 4.256 4.170 0.001 0.000 0.292 291 I C 0.636 176.815 176.117 0.103 0.000 0.999 291 I CA -0.661 60.630 61.300 -0.015 0.000 1.310 291 I CB 1.602 39.668 38.000 0.110 0.000 1.404 291 I HN -0.258 nan 8.210 nan 0.000 0.496 292 V N 7.215 127.145 119.914 0.025 0.000 2.408 292 V HA 0.181 4.302 4.120 0.001 0.000 0.267 292 V C 0.106 176.219 176.094 0.031 0.000 1.047 292 V CA -0.183 62.096 62.300 -0.035 0.000 0.937 292 V CB 0.489 32.174 31.823 -0.230 0.000 0.999 292 V HN 0.316 nan 8.190 nan 0.000 0.472 293 F N 3.811 123.621 119.950 -0.232 0.000 2.380 293 F HA 0.530 5.056 4.527 -0.001 0.000 0.321 293 F C 0.407 176.109 175.800 -0.165 0.000 1.103 293 F CA -1.631 56.270 58.000 -0.165 0.000 1.067 293 F CB 0.552 39.452 39.000 -0.167 0.000 1.265 293 F HN 0.304 nan 8.300 nan 0.000 0.517 294 F N 1.420 121.403 119.950 0.055 0.000 2.612 294 F HA 0.287 4.814 4.527 -0.000 0.000 0.389 294 F C 1.324 177.143 175.800 0.033 0.000 1.055 294 F CA 1.526 59.531 58.000 0.008 0.000 1.232 294 F CB -0.359 38.659 39.000 0.030 0.000 1.044 294 F HN 0.665 nan 8.300 nan 0.000 0.560 295 G N 1.991 110.889 108.800 0.163 0.000 2.199 295 G HA2 -0.261 3.700 3.960 0.001 0.000 0.254 295 G HA3 -0.261 3.700 3.960 0.001 0.000 0.254 295 G C 0.258 175.188 174.900 0.050 0.000 0.982 295 G CA -0.069 45.096 45.100 0.108 0.000 0.632 295 G HN 0.567 nan 8.290 nan 0.000 0.529 296 E N 1.664 121.882 120.200 0.029 0.000 2.374 296 E HA 0.430 4.781 4.350 0.001 0.000 0.260 296 E C -1.838 174.732 176.600 -0.051 0.000 1.101 296 E CA -1.075 55.317 56.400 -0.014 0.000 0.907 296 E CB 0.785 30.466 29.700 -0.030 0.000 1.014 296 E HN 0.301 nan 8.360 nan 0.000 0.427 297 P HA 0.173 nan 4.420 nan 0.000 0.281 297 P C -0.546 176.698 177.300 -0.093 0.000 1.249 297 P CA -0.413 62.650 63.100 -0.061 0.000 0.810 297 P CB 0.674 32.359 31.700 -0.025 0.000 1.008 298 L N 2.995 124.136 121.223 -0.137 0.000 2.554 298 L HA 0.040 4.380 4.340 0.001 0.000 0.293 298 L C -1.646 175.200 176.870 -0.040 0.000 1.252 298 L CA -0.875 53.866 54.840 -0.165 0.000 0.862 298 L CB -1.072 40.775 42.059 -0.353 0.000 1.113 298 L HN 0.338 nan 8.230 nan 0.000 0.510 299 P HA -0.010 nan 4.420 nan 0.000 0.268 299 P C -0.071 177.303 177.300 0.122 0.000 1.208 299 P CA -0.270 62.860 63.100 0.051 0.000 0.777 299 P CB 0.409 32.143 31.700 0.058 0.000 0.875 300 Q N 1.750 121.605 119.800 0.093 0.000 2.181 300 Q HA -0.197 4.144 4.340 0.001 0.000 0.205 300 Q C 1.457 177.546 176.000 0.149 0.000 0.980 300 Q CA 1.359 57.228 55.803 0.110 0.000 0.862 300 Q CB -0.507 28.270 28.738 0.064 0.000 0.905 300 Q HN 0.422 nan 8.270 nan 0.000 0.429 301 R N -0.229 120.352 120.500 0.136 0.000 2.280 301 R HA -0.032 4.308 4.340 0.001 0.000 0.207 301 R C 1.766 178.178 176.300 0.187 0.000 1.043 301 R CA 0.633 56.801 56.100 0.112 0.000 1.006 301 R CB -0.284 30.047 30.300 0.051 0.000 0.885 301 R HN 0.207 nan 8.270 nan 0.000 0.467 302 F N 1.779 121.812 119.950 0.139 0.000 2.154 302 F HA -0.201 4.327 4.527 0.002 0.000 0.301 302 F C 1.691 177.713 175.800 0.370 0.000 1.087 302 F CA 1.413 59.575 58.000 0.271 0.000 1.274 302 F CB -0.150 38.988 39.000 0.229 0.000 1.009 302 F HN -0.064 nan 8.300 nan 0.000 0.485 303 L N -0.159 121.216 121.223 0.252 0.000 2.447 303 L HA -0.242 4.098 4.340 0.001 0.000 0.225 303 L C 2.253 179.068 176.870 -0.092 0.000 1.148 303 L CA 0.548 55.428 54.840 0.066 0.000 0.808 303 L CB -0.734 41.371 42.059 0.076 0.000 0.928 303 L HN 0.263 nan 8.230 nan 0.000 0.448 304 L N -0.403 120.838 121.223 0.030 0.000 2.261 304 L HA -0.246 4.094 4.340 0.001 0.000 0.216 304 L C 2.570 179.500 176.870 0.099 0.000 1.114 304 L CA 1.220 56.093 54.840 0.054 0.000 0.777 304 L CB -0.791 41.321 42.059 0.089 0.000 0.910 304 L HN 0.525 nan 8.230 nan 0.000 0.440 305 H N -1.758 117.348 119.070 0.059 0.000 2.422 305 H HA -0.117 4.439 4.556 0.001 0.000 0.298 305 H C 1.953 177.304 175.328 0.038 0.000 1.098 305 H CA 1.360 57.441 56.048 0.054 0.000 1.315 305 H CB -0.903 28.586 29.762 -0.455 0.000 1.382 305 H HN 0.049 nan 8.280 nan 0.000 0.523 306 V N 1.150 120.713 119.914 -0.585 0.000 2.324 306 V HA -0.262 3.858 4.120 0.001 0.000 0.250 306 V C 2.384 178.421 176.094 -0.095 0.000 1.060 306 V CA 1.941 64.027 62.300 -0.357 0.000 1.042 306 V CB -0.600 31.008 31.823 -0.358 0.000 0.650 306 V HN 0.690 nan 8.190 nan 0.000 0.450 307 V N -3.691 116.197 119.914 -0.044 0.000 3.621 307 V HA 0.240 4.361 4.120 0.001 0.000 0.285 307 V C 1.392 177.507 176.094 0.035 0.000 1.346 307 V CA 0.613 62.913 62.300 0.000 0.000 1.104 307 V CB 0.107 31.926 31.823 -0.008 0.000 0.913 307 V HN 0.340 nan 8.190 nan 0.000 0.432 308 D N 0.655 121.108 120.400 0.088 0.000 2.414 308 D HA 0.157 4.797 4.640 0.001 0.000 0.237 308 D C 1.777 178.057 176.300 -0.032 0.000 0.975 308 D CA 0.960 54.986 54.000 0.043 0.000 0.917 308 D CB -0.118 40.741 40.800 0.097 0.000 1.061 308 D HN 0.408 nan 8.370 nan 0.000 0.480 309 F N 1.005 120.922 119.950 -0.055 0.000 2.102 309 F HA -0.025 4.502 4.527 0.001 0.000 0.298 309 F C -0.649 175.125 175.800 -0.045 0.000 1.105 309 F CA 0.855 58.811 58.000 -0.074 0.000 1.239 309 F CB -1.717 37.215 39.000 -0.113 0.000 0.991 309 F HN 0.075 nan 8.300 nan 0.000 0.474 310 P HA -0.183 nan 4.420 nan 0.000 0.226 310 P C 1.464 178.781 177.300 0.027 0.000 1.146 310 P CA 1.525 64.663 63.100 0.064 0.000 0.773 310 P CB -0.139 31.586 31.700 0.042 0.000 0.772 311 M N -2.562 117.044 119.600 0.010 0.000 2.313 311 M HA 0.324 4.804 4.480 0.001 0.000 0.273 311 M C 0.159 176.441 176.300 -0.031 0.000 1.049 311 M CA -0.169 55.125 55.300 -0.010 0.000 1.004 311 M CB 0.590 33.185 32.600 -0.009 0.000 1.461 311 M HN -0.264 nan 8.290 nan 0.000 0.514 312 A N 1.134 123.920 122.820 -0.056 0.000 2.354 312 A HA 0.294 4.614 4.320 0.001 0.000 0.269 312 A C 0.050 177.609 177.584 -0.042 0.000 1.109 312 A CA -0.253 51.737 52.037 -0.077 0.000 0.800 312 A CB 0.086 18.993 19.000 -0.155 0.000 1.045 312 A HN 0.614 nan 8.150 nan 0.000 0.489 313 D N 0.010 120.389 120.400 -0.034 0.000 2.369 313 D HA 0.356 4.996 4.640 0.001 0.000 0.211 313 D C -0.272 176.017 176.300 -0.019 0.000 1.077 313 D CA 0.007 53.995 54.000 -0.020 0.000 0.842 313 D CB 0.199 40.991 40.800 -0.013 0.000 0.947 313 D HN 0.247 nan 8.370 nan 0.000 0.509 314 L N 0.059 121.264 121.223 -0.030 0.000 2.549 314 L HA 0.486 4.826 4.340 0.001 0.000 0.259 314 L C -2.324 174.522 176.870 -0.040 0.000 0.934 314 L CA -1.099 53.728 54.840 -0.021 0.000 0.865 314 L CB 2.181 44.236 42.059 -0.006 0.000 1.352 314 L HN 0.031 nan 8.230 nan 0.000 0.410 315 L N 4.733 125.943 121.223 -0.022 0.000 2.305 315 L HA 0.725 5.066 4.340 0.001 0.000 0.284 315 L C -1.689 175.190 176.870 0.015 0.000 1.013 315 L CA -0.263 54.561 54.840 -0.027 0.000 0.819 315 L CB 1.458 43.518 42.059 0.002 0.000 1.227 315 L HN 0.672 nan 8.230 nan 0.000 0.417 316 L N 6.481 127.720 121.223 0.026 0.000 2.305 316 L HA 0.603 4.943 4.340 0.001 0.000 0.284 316 L C -0.884 176.036 176.870 0.082 0.000 1.013 316 L CA 0.030 54.910 54.840 0.067 0.000 0.819 316 L CB 1.356 43.474 42.059 0.099 0.000 1.227 316 L HN 0.545 nan 8.230 nan 0.000 0.417 317 I N 5.960 126.580 120.570 0.084 0.000 2.389 317 I HA 0.400 4.571 4.170 0.001 0.000 0.288 317 I C -0.907 175.262 176.117 0.086 0.000 0.999 317 I CA -0.360 60.999 61.300 0.098 0.000 1.129 317 I CB 1.388 39.444 38.000 0.093 0.000 1.288 317 I HN 0.335 nan 8.210 nan 0.000 0.444 318 L N 5.796 127.074 121.223 0.092 0.000 2.349 318 L HA 0.533 4.873 4.340 0.001 0.000 0.278 318 L C 0.753 177.649 176.870 0.044 0.000 0.996 318 L CA -0.715 54.162 54.840 0.060 0.000 0.825 318 L CB 1.763 43.857 42.059 0.058 0.000 1.243 318 L HN 0.898 nan 8.230 nan 0.000 0.412 319 G N 1.714 110.531 108.800 0.027 0.000 2.350 319 G HA2 -0.236 3.724 3.960 0.001 0.000 0.298 319 G HA3 -0.236 3.724 3.960 0.001 0.000 0.298 319 G C -0.010 174.895 174.900 0.009 0.000 1.037 319 G CA 0.822 45.928 45.100 0.010 0.000 1.074 319 G HN 0.718 nan 8.290 nan 0.000 0.511 320 T N -1.983 112.585 114.554 0.024 0.000 2.923 320 T HA 0.684 5.034 4.350 0.001 0.000 0.311 320 T C 1.437 176.151 174.700 0.023 0.000 1.183 320 T CA 0.741 62.852 62.100 0.019 0.000 1.020 320 T CB 1.277 70.180 68.868 0.058 0.000 1.165 320 T HN 0.848 nan 8.240 nan 0.000 0.482 321 S N 3.130 118.833 115.700 0.004 0.000 2.404 321 S HA 0.295 4.765 4.470 0.001 0.000 0.223 321 S C 0.959 175.573 174.600 0.023 0.000 1.040 321 S CA -0.017 58.186 58.200 0.005 0.000 0.957 321 S CB -0.508 62.682 63.200 -0.016 0.000 0.826 321 S HN 0.950 nan 8.310 nan 0.000 0.491 322 L N 0.813 122.059 121.223 0.037 0.000 2.869 322 L HA -0.149 4.192 4.340 0.001 0.000 0.656 322 L C 0.252 177.154 176.870 0.053 0.000 1.328 322 L CA 0.174 55.064 54.840 0.083 0.000 1.185 322 L CB -1.239 40.870 42.059 0.083 0.000 1.974 322 L HN 0.394 nan 8.230 nan 0.000 0.851 323 E N -0.710 119.513 120.200 0.038 0.000 3.555 323 E HA 0.181 4.531 4.350 0.001 0.000 0.187 323 E C 0.236 176.845 176.600 0.016 0.000 1.267 323 E CA -0.020 56.385 56.400 0.008 0.000 1.353 323 E CB 0.452 30.144 29.700 -0.013 0.000 2.031 323 E HN 0.092 nan 8.360 nan 0.000 0.522 324 V N 4.638 124.555 119.914 0.006 0.000 3.175 324 V HA -0.195 3.925 4.120 0.001 0.000 0.269 324 V C 0.155 176.283 176.094 0.057 0.000 1.013 324 V CA 1.041 63.349 62.300 0.014 0.000 1.161 324 V CB -1.303 30.516 31.823 -0.007 0.000 0.746 324 V HN 0.201 nan 8.190 nan 0.000 0.424 325 E N 7.865 128.084 120.200 0.031 0.000 2.392 325 E HA 0.180 4.530 4.350 0.001 0.000 0.259 325 E C -1.212 175.390 176.600 0.003 0.000 1.108 325 E CA -1.302 55.117 56.400 0.032 0.000 0.916 325 E CB 0.784 30.486 29.700 0.003 0.000 0.989 325 E HN 0.448 nan 8.360 nan 0.000 0.432 326 P HA 0.063 nan 4.420 nan 0.000 0.264 326 P C 1.221 178.580 177.300 0.098 0.000 1.259 326 P CA -0.013 63.105 63.100 0.031 0.000 0.841 326 P CB 0.101 31.816 31.700 0.025 0.000 1.232 327 F N 2.590 122.554 119.950 0.023 0.000 2.063 327 F HA -0.394 4.134 4.527 0.001 0.000 0.296 327 F C 2.330 178.136 175.800 0.010 0.000 1.093 327 F CA 2.373 60.430 58.000 0.094 0.000 1.229 327 F CB -0.857 38.196 39.000 0.088 0.000 0.971 327 F HN 0.010 nan 8.300 nan 0.000 0.491 328 A N -1.051 121.907 122.820 0.231 0.000 1.863 328 A HA -0.352 3.968 4.320 0.001 0.000 0.218 328 A C 2.258 179.833 177.584 -0.016 0.000 1.233 328 A CA 2.593 54.695 52.037 0.108 0.000 0.655 328 A CB -1.648 17.391 19.000 0.064 0.000 0.839 328 A HN 0.403 nan 8.150 nan 0.000 0.454 329 S N -0.800 114.867 115.700 -0.055 0.000 2.660 329 S HA 0.207 4.678 4.470 0.001 0.000 0.223 329 S C 1.425 175.902 174.600 -0.206 0.000 0.963 329 S CA 0.087 58.233 58.200 -0.089 0.000 0.932 329 S CB -0.688 62.477 63.200 -0.059 0.000 0.775 329 S HN 0.435 nan 8.310 nan 0.000 0.531 330 L N 1.398 122.408 121.223 -0.356 0.000 2.353 330 L HA -0.090 4.250 4.340 0.001 0.000 0.220 330 L C 2.603 179.162 176.870 -0.519 0.000 1.133 330 L CA 1.582 55.997 54.840 -0.708 0.000 0.798 330 L CB -0.879 40.540 42.059 -1.067 0.000 0.922 330 L HN 0.519 nan 8.230 nan 0.000 0.445 331 T N -4.408 110.021 114.554 -0.208 0.000 3.072 331 T HA -0.067 4.283 4.350 0.001 0.000 0.266 331 T C 1.391 176.092 174.700 0.001 0.000 1.127 331 T CA 0.508 62.588 62.100 -0.033 0.000 1.107 331 T CB -0.030 68.849 68.868 0.018 0.000 0.910 331 T HN 0.279 nan 8.240 nan 0.000 0.513 332 E N 0.852 121.024 120.200 -0.046 0.000 2.452 332 E HA 0.347 4.698 4.350 0.001 0.000 0.197 332 E C 2.321 178.913 176.600 -0.013 0.000 1.022 332 E CA 0.659 57.058 56.400 -0.002 0.000 0.890 332 E CB -0.216 29.493 29.700 0.014 0.000 0.918 332 E HN 0.666 nan 8.360 nan 0.000 0.496 333 A N 2.087 124.864 122.820 -0.071 0.000 1.902 333 A HA -0.080 4.241 4.320 0.001 0.000 0.217 333 A C 1.690 179.332 177.584 0.096 0.000 1.181 333 A CA 1.009 53.025 52.037 -0.036 0.000 0.623 333 A CB -0.923 17.939 19.000 -0.230 0.000 0.818 333 A HN 0.162 nan 8.150 nan 0.000 0.443 334 V N -1.699 118.320 119.914 0.176 0.000 3.178 334 V HA 0.186 4.306 4.120 0.001 0.000 0.306 334 V C 0.360 176.493 176.094 0.065 0.000 1.107 334 V CA -0.810 61.569 62.300 0.131 0.000 1.195 334 V CB -0.157 31.729 31.823 0.104 0.000 0.993 334 V HN 0.493 nan 8.190 nan 0.000 0.493 335 R N 2.547 123.072 120.500 0.043 0.000 2.641 335 R HA 0.229 4.570 4.340 0.001 0.000 0.269 335 R C 1.967 178.277 176.300 0.017 0.000 1.074 335 R CA 0.445 56.559 56.100 0.024 0.000 1.133 335 R CB 0.682 30.992 30.300 0.016 0.000 1.029 335 R HN 1.092 nan 8.270 nan 0.000 0.488 336 S N 0.494 116.200 115.700 0.009 0.000 2.402 336 S HA -0.216 4.255 4.470 0.001 0.000 0.233 336 S C 1.721 176.322 174.600 0.002 0.000 1.030 336 S CA 1.749 59.951 58.200 0.003 0.000 1.003 336 S CB -0.237 62.961 63.200 -0.005 0.000 0.813 336 S HN 0.715 nan 8.310 nan 0.000 0.477 337 S N 0.150 115.851 115.700 0.002 0.000 2.631 337 S HA 0.319 4.790 4.470 0.001 0.000 0.217 337 S C 0.252 174.852 174.600 0.001 0.000 0.958 337 S CA -0.463 57.737 58.200 -0.001 0.000 0.920 337 S CB -0.276 62.922 63.200 -0.003 0.000 0.776 337 S HN 0.298 nan 8.310 nan 0.000 0.517 338 V N 4.028 123.945 119.914 0.005 0.000 2.498 338 V HA 0.406 4.527 4.120 0.001 0.000 0.279 338 V C -2.273 173.825 176.094 0.007 0.000 1.048 338 V CA -1.981 60.322 62.300 0.004 0.000 0.967 338 V CB 1.040 32.867 31.823 0.007 0.000 0.988 338 V HN 0.307 nan 8.190 nan 0.000 0.473 339 P HA 0.347 nan 4.420 nan 0.000 0.275 339 P C -0.807 176.500 177.300 0.012 0.000 1.227 339 P CA -0.353 62.750 63.100 0.006 0.000 0.781 339 P CB 0.527 32.227 31.700 0.000 0.000 0.906 340 R N 2.026 122.537 120.500 0.018 0.000 2.360 340 R HA 0.504 4.845 4.340 0.001 0.000 0.318 340 R C -0.955 175.361 176.300 0.026 0.000 0.950 340 R CA -0.987 55.130 56.100 0.027 0.000 0.837 340 R CB 1.163 31.486 30.300 0.039 0.000 1.165 340 R HN 0.342 nan 8.270 nan 0.000 0.458 341 L N 5.093 126.334 121.223 0.029 0.000 2.276 341 L HA 0.369 4.710 4.340 0.001 0.000 0.286 341 L C -1.372 175.518 176.870 0.035 0.000 1.024 341 L CA -0.852 54.004 54.840 0.026 0.000 0.826 341 L CB 1.215 43.290 42.059 0.027 0.000 1.211 341 L HN 0.493 nan 8.230 nan 0.000 0.422 342 L N 6.929 128.169 121.223 0.029 0.000 2.255 342 L HA 0.553 4.894 4.340 0.001 0.000 0.289 342 L C -0.801 176.080 176.870 0.019 0.000 1.046 342 L CA 0.116 54.976 54.840 0.033 0.000 0.816 342 L CB 0.618 42.699 42.059 0.036 0.000 1.197 342 L HN 0.542 nan 8.230 nan 0.000 0.427 343 I N 5.783 126.363 120.570 0.018 0.000 2.307 343 I HA 0.455 4.626 4.170 0.001 0.000 0.289 343 I C -0.310 175.813 176.117 0.010 0.000 1.021 343 I CA -0.302 60.998 61.300 -0.000 0.000 1.224 343 I CB 0.859 38.847 38.000 -0.020 0.000 1.376 343 I HN 0.762 nan 8.210 nan 0.000 0.470 344 N N 3.966 122.673 118.700 0.011 0.000 3.322 344 N HA 0.244 4.984 4.740 0.001 0.000 0.233 344 N C 0.390 175.910 175.510 0.018 0.000 1.399 344 N CA -0.622 52.437 53.050 0.016 0.000 0.894 344 N CB 1.318 39.819 38.487 0.023 0.000 1.440 344 N HN 0.180 nan 8.380 nan 0.000 0.503 345 R N -0.159 120.351 120.500 0.016 0.000 2.091 345 R HA -0.044 4.296 4.340 0.001 0.000 0.238 345 R C -0.505 175.805 176.300 0.017 0.000 1.136 345 R CA 2.039 58.149 56.100 0.017 0.000 0.959 345 R CB -0.992 29.314 30.300 0.010 0.000 0.856 345 R HN 0.833 nan 8.270 nan 0.000 0.437 346 D N -2.095 118.315 120.400 0.017 0.000 2.579 346 D HA 0.157 4.797 4.640 0.001 0.000 0.257 346 D C -1.049 175.265 176.300 0.022 0.000 1.176 346 D CA -0.836 53.174 54.000 0.018 0.000 0.914 346 D CB 0.599 41.407 40.800 0.014 0.000 1.431 346 D HN -0.182 nan 8.370 nan 0.000 0.454 347 L N 1.360 122.598 121.223 0.025 0.000 2.342 347 L HA 0.550 4.890 4.340 0.001 0.000 0.285 347 L C -0.551 176.342 176.870 0.038 0.000 1.095 347 L CA -0.093 54.766 54.840 0.031 0.000 0.843 347 L CB -0.090 41.987 42.059 0.030 0.000 1.201 347 L HN 0.544 nan 8.230 nan 0.000 0.445 348 V N 2.637 122.576 119.914 0.042 0.000 3.232 348 V HA 1.052 5.172 4.120 0.001 0.000 0.303 348 V C 0.206 176.331 176.094 0.052 0.000 1.311 348 V CA -0.125 62.202 62.300 0.044 0.000 1.061 348 V CB 0.942 32.782 31.823 0.027 0.000 1.085 348 V HN 1.284 nan 8.190 nan 0.000 0.447 349 G N 1.718 110.545 108.800 0.045 0.000 2.553 349 G HA2 -0.124 3.837 3.960 0.001 0.000 0.242 349 G HA3 -0.124 3.837 3.960 0.001 0.000 0.242 349 G C -1.704 173.243 174.900 0.078 0.000 1.277 349 G CA 0.306 45.430 45.100 0.040 0.000 0.910 349 G HN 0.952 nan 8.290 nan 0.000 0.576 350 P HA 0.099 nan 4.420 nan 0.000 0.222 350 P C 2.174 179.558 177.300 0.141 0.000 1.147 350 P CA 0.963 64.139 63.100 0.126 0.000 0.790 350 P CB -0.018 31.740 31.700 0.096 0.000 0.780 351 L N -1.161 120.124 121.223 0.103 0.000 2.156 351 L HA -0.073 4.267 4.340 0.001 0.000 0.208 351 L C 2.327 179.248 176.870 0.085 0.000 1.095 351 L CA 1.562 56.454 54.840 0.086 0.000 0.770 351 L CB -1.052 41.046 42.059 0.065 0.000 0.914 351 L HN 0.001 nan 8.230 nan 0.000 0.439 352 A N -0.556 122.325 122.820 0.102 0.000 1.897 352 A HA -0.230 4.090 4.320 0.001 0.000 0.215 352 A C 2.161 179.822 177.584 0.128 0.000 1.181 352 A CA 0.919 53.017 52.037 0.102 0.000 0.620 352 A CB -0.798 18.268 19.000 0.111 0.000 0.821 352 A HN 0.594 nan 8.150 nan 0.000 0.443 353 W N 0.226 121.492 121.300 -0.057 0.000 2.380 353 W HA -0.076 4.585 4.660 0.001 0.000 0.317 353 W C 0.077 176.536 176.519 -0.099 0.000 1.196 353 W CA 1.515 58.776 57.345 -0.141 0.000 1.307 353 W CB -0.185 29.117 29.460 -0.263 0.000 1.157 353 W HN 0.445 nan 8.180 nan 0.000 0.483 354 H N 0.307 119.375 119.070 -0.004 0.000 2.539 354 H HA 0.254 4.811 4.556 0.001 0.000 0.247 354 H C -2.316 172.984 175.328 -0.046 0.000 1.363 354 H CA -2.044 53.936 56.048 -0.114 0.000 1.371 354 H CB 0.658 30.413 29.762 -0.010 0.000 1.438 354 H HN -0.223 nan 8.280 nan 0.000 0.523 355 P HA 0.121 nan 4.420 nan 0.000 0.281 355 P C -0.297 177.011 177.300 0.013 0.000 1.252 355 P CA -0.287 62.831 63.100 0.030 0.000 0.778 355 P CB 0.983 32.684 31.700 0.002 0.000 0.895 356 R N 1.171 121.681 120.500 0.018 0.000 2.540 356 R HA 0.312 4.653 4.340 0.001 0.000 0.287 356 R C 1.147 177.446 176.300 -0.001 0.000 0.980 356 R CA -0.520 55.581 56.100 0.002 0.000 0.966 356 R CB 0.786 31.091 30.300 0.008 0.000 1.106 356 R HN 0.441 nan 8.270 nan 0.000 0.480 357 S N 1.027 116.722 115.700 -0.009 0.000 2.555 357 S HA -0.016 4.454 4.470 0.001 0.000 0.230 357 S C 1.011 175.607 174.600 -0.006 0.000 0.978 357 S CA 0.291 58.485 58.200 -0.009 0.000 0.934 357 S CB 0.111 63.303 63.200 -0.014 0.000 0.766 357 S HN 0.426 nan 8.310 nan 0.000 0.533 358 R N 1.841 122.339 120.500 -0.003 0.000 2.449 358 R HA 0.331 4.672 4.340 0.001 0.000 0.262 358 R C -0.915 175.387 176.300 0.004 0.000 1.006 358 R CA -0.145 55.954 56.100 -0.001 0.000 1.104 358 R CB -0.852 29.447 30.300 -0.001 0.000 1.206 358 R HN 0.410 nan 8.270 nan 0.000 0.538 359 D N 0.381 120.785 120.400 0.006 0.000 2.304 359 D HA 0.281 4.922 4.640 0.001 0.000 0.247 359 D C -0.157 176.147 176.300 0.007 0.000 1.089 359 D CA -0.129 53.879 54.000 0.012 0.000 0.910 359 D CB 1.917 42.729 40.800 0.019 0.000 1.199 359 D HN -0.268 nan 8.370 nan 0.000 0.426 360 V N 0.418 120.338 119.914 0.009 0.000 2.888 360 V HA 0.768 4.888 4.120 0.001 0.000 0.309 360 V C -0.672 175.425 176.094 0.005 0.000 1.114 360 V CA -0.947 61.355 62.300 0.002 0.000 0.940 360 V CB 2.000 33.820 31.823 -0.005 0.000 1.021 360 V HN 0.680 nan 8.190 nan 0.000 0.426 361 A N 2.882 125.703 122.820 0.000 0.000 2.381 361 A HA 0.827 5.147 4.320 0.001 0.000 0.299 361 A C -1.039 176.540 177.584 -0.008 0.000 1.049 361 A CA -0.589 51.450 52.037 0.003 0.000 0.715 361 A CB 1.809 20.815 19.000 0.010 0.000 1.222 361 A HN 0.703 nan 8.150 nan 0.000 0.428 362 Q N 2.529 122.321 119.800 -0.015 0.000 2.462 362 Q HA 0.624 4.965 4.340 0.001 0.000 0.247 362 Q C -1.573 174.419 176.000 -0.012 0.000 1.044 362 Q CA 0.072 55.857 55.803 -0.029 0.000 0.803 362 Q CB 0.300 29.001 28.738 -0.061 0.000 1.190 362 Q HN 0.676 nan 8.270 nan 0.000 0.507 363 L N 2.177 123.403 121.223 0.005 0.000 2.360 363 L HA 0.968 5.308 4.340 0.001 0.000 0.271 363 L C 0.747 177.643 176.870 0.043 0.000 1.057 363 L CA -0.084 54.768 54.840 0.020 0.000 0.803 363 L CB 1.657 43.728 42.059 0.020 0.000 1.207 363 L HN 0.791 nan 8.230 nan 0.000 0.445 364 G N 1.371 110.200 108.800 0.048 0.000 2.373 364 G HA2 -0.151 3.810 3.960 0.001 0.000 0.634 364 G HA3 -0.151 3.810 3.960 0.001 0.000 0.634 364 G C -1.160 173.791 174.900 0.085 0.000 1.267 364 G CA -0.811 44.336 45.100 0.078 0.000 1.008 364 G HN 0.714 nan 8.290 nan 0.000 0.497 365 D N -0.663 119.803 120.400 0.109 0.000 2.658 365 D HA 0.204 4.845 4.640 0.001 0.000 0.230 365 D C 1.803 178.156 176.300 0.088 0.000 1.118 365 D CA 0.909 54.965 54.000 0.093 0.000 0.848 365 D CB 1.090 41.950 40.800 0.101 0.000 1.160 365 D HN 0.631 nan 8.370 nan 0.000 0.497 366 V N 4.120 124.060 119.914 0.043 0.000 2.307 366 V HA -0.236 3.885 4.120 0.001 0.000 0.245 366 V C 2.386 178.484 176.094 0.008 0.000 1.045 366 V CA 1.369 63.678 62.300 0.013 0.000 1.024 366 V CB -0.473 31.351 31.823 0.001 0.000 0.651 366 V HN 0.608 nan 8.190 nan 0.000 0.449 367 V N 0.194 120.128 119.914 0.033 0.000 2.287 367 V HA -0.353 3.767 4.120 0.001 0.000 0.248 367 V C 2.407 178.534 176.094 0.054 0.000 1.053 367 V CA 2.580 64.903 62.300 0.038 0.000 1.027 367 V CB -1.073 30.786 31.823 0.059 0.000 0.646 367 V HN 0.721 nan 8.190 nan 0.000 0.447 368 H N 0.526 119.585 119.070 -0.019 0.000 2.265 368 H HA -0.196 4.361 4.556 0.001 0.000 0.295 368 H C 2.317 177.619 175.328 -0.042 0.000 1.084 368 H CA 2.038 58.072 56.048 -0.023 0.000 1.261 368 H CB -0.381 29.372 29.762 -0.015 0.000 1.360 368 H HN 0.436 nan 8.280 nan 0.000 0.487 369 G N 0.471 109.178 108.800 -0.154 0.000 2.491 369 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 369 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 369 G C 1.945 176.714 174.900 -0.219 0.000 1.180 369 G CA 1.414 46.385 45.100 -0.215 0.000 0.774 369 G HN 0.378 nan 8.290 nan 0.000 0.562 370 V N 0.736 120.536 119.914 -0.190 0.000 2.287 370 V HA -0.228 3.893 4.120 0.001 0.000 0.248 370 V C 2.719 178.632 176.094 -0.302 0.000 1.053 370 V CA 2.469 64.582 62.300 -0.312 0.000 1.027 370 V CB -0.574 31.090 31.823 -0.264 0.000 0.646 370 V HN 0.495 nan 8.190 nan 0.000 0.447 371 E N 0.114 120.210 120.200 -0.174 0.000 2.051 371 E HA -0.174 4.176 4.350 0.001 0.000 0.192 371 E C 2.377 178.897 176.600 -0.133 0.000 0.991 371 E CA 1.539 57.873 56.400 -0.110 0.000 0.799 371 E CB -0.252 29.434 29.700 -0.024 0.000 0.748 371 E HN 0.594 nan 8.360 nan 0.000 0.449 372 S N 1.203 116.782 115.700 -0.200 0.000 2.389 372 S HA -0.247 4.223 4.470 0.001 0.000 0.231 372 S C 1.927 176.437 174.600 -0.150 0.000 1.052 372 S CA 1.252 59.340 58.200 -0.187 0.000 1.053 372 S CB -0.371 62.672 63.200 -0.261 0.000 0.886 372 S HN 0.155 nan 8.310 nan 0.000 0.456 373 L N 2.070 123.177 121.223 -0.194 0.000 1.988 373 L HA -0.047 4.294 4.340 0.001 0.000 0.207 373 L C 2.245 179.031 176.870 -0.141 0.000 1.071 373 L CA 1.545 56.270 54.840 -0.191 0.000 0.744 373 L CB -0.766 41.129 42.059 -0.273 0.000 0.893 373 L HN 0.197 nan 8.230 nan 0.000 0.433 374 V N -0.439 119.408 119.914 -0.113 0.000 2.546 374 V HA -0.300 3.821 4.120 0.001 0.000 0.254 374 V C 2.530 178.667 176.094 0.072 0.000 1.076 374 V CA 1.744 64.098 62.300 0.091 0.000 1.087 374 V CB -0.988 30.922 31.823 0.145 0.000 0.674 374 V HN 0.497 nan 8.190 nan 0.000 0.470 375 E N 1.211 121.410 120.200 -0.003 0.000 2.012 375 E HA -0.187 4.164 4.350 0.001 0.000 0.197 375 E C 1.869 178.451 176.600 -0.031 0.000 1.007 375 E CA 1.687 58.085 56.400 -0.004 0.000 0.816 375 E CB -0.504 29.180 29.700 -0.027 0.000 0.762 375 E HN 0.630 nan 8.360 nan 0.000 0.451 376 L N 0.204 121.383 121.223 -0.074 0.000 2.549 376 L HA -0.029 4.311 4.340 0.001 0.000 0.229 376 L C 1.879 178.656 176.870 -0.155 0.000 1.158 376 L CA 0.310 55.093 54.840 -0.095 0.000 0.842 376 L CB -0.282 41.718 42.059 -0.097 0.000 0.952 376 L HN 0.104 nan 8.230 nan 0.000 0.452 377 L N 0.188 121.280 121.223 -0.218 0.000 2.592 377 L HA 0.252 4.593 4.340 0.001 0.000 0.227 377 L C 1.204 177.857 176.870 -0.362 0.000 1.127 377 L CA 0.076 54.625 54.840 -0.485 0.000 0.884 377 L CB -0.197 41.304 42.059 -0.930 0.000 1.065 377 L HN 0.375 nan 8.230 nan 0.000 0.457 378 G N -0.381 108.381 108.800 -0.064 0.000 2.370 378 G HA2 -0.271 3.689 3.960 0.001 0.000 0.293 378 G HA3 -0.271 3.689 3.960 0.001 0.000 0.293 378 G C -0.116 175.001 174.900 0.362 0.000 0.992 378 G CA 0.190 45.349 45.100 0.099 0.000 1.247 378 G HN 0.455 nan 8.290 nan 0.000 0.505 379 W N -1.041 120.282 121.300 0.038 0.000 1.807 379 W HA 0.235 4.895 4.660 0.001 0.000 0.251 379 W C 1.882 178.432 176.519 0.052 0.000 0.848 379 W CA 0.421 57.799 57.345 0.056 0.000 1.157 379 W CB -0.436 29.079 29.460 0.092 0.000 0.992 379 W HN 0.268 nan 8.180 nan 0.000 0.506 380 T N 0.107 114.800 114.554 0.231 0.000 2.674 380 T HA -0.158 4.193 4.350 0.001 0.000 0.265 380 T C 1.104 175.862 174.700 0.097 0.000 1.039 380 T CA 1.802 63.989 62.100 0.145 0.000 1.150 380 T CB -0.017 68.909 68.868 0.097 0.000 0.864 380 T HN -0.102 nan 8.240 nan 0.000 0.427 381 E N 0.546 120.792 120.200 0.077 0.000 3.551 381 E HA -0.284 4.067 4.350 0.001 0.000 0.403 381 E C 1.422 178.032 176.600 0.016 0.000 1.596 381 E CA 1.953 58.383 56.400 0.051 0.000 1.713 381 E CB -1.020 28.725 29.700 0.075 0.000 1.618 381 E HN 0.661 nan 8.360 nan 0.000 0.429 382 E N -0.179 120.006 120.200 -0.025 0.000 2.160 382 E HA -0.222 4.128 4.350 0.001 0.000 0.195 382 E C 1.999 178.578 176.600 -0.035 0.000 0.991 382 E CA 1.639 58.000 56.400 -0.065 0.000 0.810 382 E CB -0.236 29.375 29.700 -0.148 0.000 0.742 382 E HN 0.252 nan 8.360 nan 0.000 0.466 383 M N 1.035 120.646 119.600 0.019 0.000 2.082 383 M HA -0.176 4.305 4.480 0.001 0.000 0.258 383 M C 1.874 178.196 176.300 0.036 0.000 1.071 383 M CA 1.773 57.117 55.300 0.072 0.000 1.103 383 M CB -0.052 32.639 32.600 0.151 0.000 1.307 383 M HN -0.103 nan 8.290 nan 0.000 0.409 384 R N -0.276 120.242 120.500 0.031 0.000 2.115 384 R HA -0.106 4.235 4.340 0.001 0.000 0.230 384 R C 1.861 178.145 176.300 -0.027 0.000 1.111 384 R CA 1.456 57.561 56.100 0.008 0.000 0.976 384 R CB -0.945 29.367 30.300 0.020 0.000 0.870 384 R HN 0.528 nan 8.270 nan 0.000 0.445 385 D N 0.759 121.140 120.400 -0.031 0.000 2.178 385 D HA -0.113 4.528 4.640 0.001 0.000 0.202 385 D C 1.874 178.123 176.300 -0.085 0.000 0.974 385 D CA 0.804 54.776 54.000 -0.047 0.000 0.841 385 D CB 0.191 40.967 40.800 -0.040 0.000 0.953 385 D HN 0.064 nan 8.370 nan 0.000 0.478 386 L N 0.328 121.485 121.223 -0.109 0.000 2.084 386 L HA -0.074 4.266 4.340 0.001 0.000 0.202 386 L C 2.380 179.019 176.870 -0.384 0.000 1.074 386 L CA 0.829 55.557 54.840 -0.186 0.000 0.757 386 L CB -0.426 41.556 42.059 -0.129 0.000 0.918 386 L HN -0.205 nan 8.230 nan 0.000 0.444 387 V N -0.078 119.600 119.914 -0.392 0.000 2.252 387 V HA -0.446 3.674 4.120 0.001 0.000 0.255 387 V C 2.518 178.436 176.094 -0.292 0.000 1.071 387 V CA 2.478 64.509 62.300 -0.449 0.000 1.050 387 V CB -0.846 30.913 31.823 -0.107 0.000 0.654 387 V HN 0.570 nan 8.190 nan 0.000 0.448 388 Q N -0.910 118.792 119.800 -0.162 0.000 2.062 388 Q HA -0.137 4.204 4.340 0.001 0.000 0.196 388 Q C 2.491 178.431 176.000 -0.100 0.000 0.967 388 Q CA 1.374 57.120 55.803 -0.096 0.000 0.832 388 Q CB -0.214 28.491 28.738 -0.055 0.000 0.899 388 Q HN 0.529 nan 8.270 nan 0.000 0.442 389 R N 0.228 120.659 120.500 -0.114 0.000 2.237 389 R HA -0.132 4.208 4.340 0.001 0.000 0.219 389 R C 1.315 177.558 176.300 -0.095 0.000 1.080 389 R CA 0.907 56.955 56.100 -0.087 0.000 0.995 389 R CB 0.330 30.583 30.300 -0.078 0.000 0.875 389 R HN 0.128 nan 8.270 nan 0.000 0.462 390 E N -0.857 119.241 120.200 -0.169 0.000 2.152 390 E HA -0.033 4.318 4.350 0.001 0.000 0.195 390 E C 1.896 178.466 176.600 -0.050 0.000 0.934 390 E CA 1.654 57.965 56.400 -0.148 0.000 0.869 390 E CB -0.280 29.188 29.700 -0.387 0.000 0.842 390 E HN 0.387 nan 8.360 nan 0.000 0.472 391 T N -1.253 113.257 114.554 -0.075 0.000 2.977 391 T HA -0.061 4.290 4.350 0.001 0.000 0.271 391 T C 1.934 176.640 174.700 0.009 0.000 1.105 391 T CA 1.290 63.403 62.100 0.022 0.000 1.116 391 T CB -0.496 68.395 68.868 0.039 0.000 0.878 391 T HN 0.129 nan 8.240 nan 0.000 0.509 392 G N 2.393 111.183 108.800 -0.018 0.000 2.545 392 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 392 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 392 G C 1.469 176.370 174.900 0.002 0.000 1.218 392 G CA 0.690 45.784 45.100 -0.010 0.000 0.787 392 G HN 0.606 nan 8.290 nan 0.000 0.571 393 K N -0.087 120.315 120.400 0.004 0.000 2.574 393 K HA 0.208 4.529 4.320 0.001 0.000 0.193 393 K C 0.434 177.048 176.600 0.023 0.000 1.035 393 K CA -0.111 56.184 56.287 0.013 0.000 0.982 393 K CB -0.106 32.404 32.500 0.015 0.000 0.795 393 K HN 0.247 nan 8.250 nan 0.000 0.491 394 L N 0.000 121.240 121.223 0.028 0.000 2.949 394 L HA 0.000 4.340 4.340 0.001 0.000 0.249 394 L CA 0.000 54.860 54.840 0.033 0.000 0.813 394 L CB 0.000 42.090 42.059 0.052 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502