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 3glu_1_A 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 3.957 3.960 -0.005 0.000 0.244 121 G C 0.000 174.898 174.900 -0.003 0.000 0.946 121 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 122 K N 1.024 121.422 120.400 -0.003 0.000 2.437 122 K HA 0.117 4.434 4.320 -0.005 0.000 0.277 122 K C 0.922 177.517 176.600 -0.008 0.000 1.073 122 K CA 0.124 56.408 56.287 -0.005 0.000 1.105 122 K CB 0.297 32.794 32.500 -0.005 0.000 0.881 122 K HN 0.321 nan 8.250 nan 0.000 0.475 123 L N 2.123 123.340 121.223 -0.010 0.000 2.492 123 L HA -0.034 4.303 4.340 -0.005 0.000 0.280 123 L C 0.976 177.836 176.870 -0.018 0.000 1.240 123 L CA 0.209 55.041 54.840 -0.014 0.000 0.831 123 L CB 0.410 42.460 42.059 -0.015 0.000 1.100 123 L HN 0.753 nan 8.230 nan 0.000 0.505 124 S N 0.653 116.340 115.700 -0.022 0.000 2.689 124 S HA 0.309 4.776 4.470 -0.005 0.000 0.306 124 S C 0.546 175.124 174.600 -0.037 0.000 1.104 124 S CA -0.865 57.319 58.200 -0.027 0.000 0.973 124 S CB 1.631 64.816 63.200 -0.026 0.000 1.121 124 S HN 0.517 nan 8.310 nan 0.000 0.523 125 L N 1.497 122.693 121.223 -0.046 0.000 2.010 125 L HA -0.174 4.163 4.340 -0.005 0.000 0.219 125 L C 2.829 179.658 176.870 -0.068 0.000 1.077 125 L CA 2.680 57.481 54.840 -0.065 0.000 0.773 125 L CB -1.202 40.809 42.059 -0.081 0.000 0.892 125 L HN 1.034 nan 8.230 nan 0.000 0.436 126 Q N -1.217 118.547 119.800 -0.060 0.000 2.135 126 Q HA -0.246 4.091 4.340 -0.005 0.000 0.204 126 Q C 1.796 177.766 176.000 -0.050 0.000 0.981 126 Q CA 2.116 57.884 55.803 -0.058 0.000 0.856 126 Q CB -0.102 28.610 28.738 -0.045 0.000 0.902 126 Q HN 0.592 nan 8.270 nan 0.000 0.425 127 D N -0.640 119.736 120.400 -0.040 0.000 2.097 127 D HA -0.134 4.504 4.640 -0.005 0.000 0.197 127 D C 1.970 178.250 176.300 -0.035 0.000 0.984 127 D CA 1.417 55.398 54.000 -0.032 0.000 0.826 127 D CB -0.239 40.547 40.800 -0.025 0.000 0.973 127 D HN 0.166 nan 8.370 nan 0.000 0.460 128 V N 1.796 121.686 119.914 -0.039 0.000 2.282 128 V HA -0.297 3.821 4.120 -0.005 0.000 0.249 128 V C 2.602 178.664 176.094 -0.054 0.000 1.057 128 V CA 1.974 64.250 62.300 -0.040 0.000 1.032 128 V CB -1.022 30.777 31.823 -0.040 0.000 0.645 128 V HN 0.185 nan 8.190 nan 0.000 0.447 129 A N 0.054 122.828 122.820 -0.078 0.000 1.892 129 A HA -0.325 3.993 4.320 -0.005 0.000 0.218 129 A C 2.223 179.762 177.584 -0.074 0.000 1.188 129 A CA 2.388 54.361 52.037 -0.106 0.000 0.631 129 A CB -0.600 18.323 19.000 -0.129 0.000 0.822 129 A HN 0.593 nan 8.150 nan 0.000 0.447 130 E N 0.278 120.447 120.200 -0.052 0.000 2.051 130 E HA -0.145 4.203 4.350 -0.005 0.000 0.192 130 E C 1.857 178.445 176.600 -0.019 0.000 0.991 130 E CA 1.393 57.774 56.400 -0.032 0.000 0.799 130 E CB -0.486 29.199 29.700 -0.025 0.000 0.748 130 E HN 0.596 nan 8.360 nan 0.000 0.449 131 L N 0.082 121.294 121.223 -0.018 0.000 2.051 131 L HA -0.231 4.106 4.340 -0.005 0.000 0.214 131 L C 2.616 179.486 176.870 0.000 0.000 1.076 131 L CA 1.438 56.273 54.840 -0.009 0.000 0.758 131 L CB -0.543 41.511 42.059 -0.010 0.000 0.890 131 L HN 0.240 nan 8.230 nan 0.000 0.433 132 I N -0.697 119.870 120.570 -0.004 0.000 2.286 132 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 132 I C 2.798 178.938 176.117 0.038 0.000 1.104 132 I CA 1.077 62.389 61.300 0.020 0.000 1.397 132 I CB -0.145 37.860 38.000 0.009 0.000 1.072 132 I HN 0.166 nan 8.210 nan 0.000 0.417 133 R N 0.676 121.186 120.500 0.016 0.000 2.081 133 R HA -0.105 4.232 4.340 -0.005 0.000 0.235 133 R C 2.150 178.470 176.300 0.034 0.000 1.131 133 R CA 1.488 57.609 56.100 0.035 0.000 0.960 133 R CB -0.437 29.867 30.300 0.008 0.000 0.856 133 R HN 0.316 nan 8.270 nan 0.000 0.436 134 A N 0.789 123.620 122.820 0.018 0.000 2.239 134 A HA -0.038 4.279 4.320 -0.005 0.000 0.209 134 A C 0.198 177.793 177.584 0.019 0.000 1.171 134 A CA 0.190 52.237 52.037 0.016 0.000 0.768 134 A CB -0.320 18.684 19.000 0.007 0.000 0.790 134 A HN 0.327 nan 8.150 nan 0.000 0.478 135 R N -2.789 117.727 120.500 0.027 0.000 3.516 135 R HA -0.271 4.066 4.340 -0.005 0.000 0.271 135 R C 1.025 177.335 176.300 0.016 0.000 1.098 135 R CA 0.436 56.552 56.100 0.026 0.000 0.732 135 R CB -2.244 28.070 30.300 0.024 0.000 1.152 135 R HN 0.673 nan 8.270 nan 0.000 0.455 136 A N -0.765 122.062 122.820 0.012 0.000 2.123 136 A HA 0.064 4.382 4.320 -0.005 0.000 0.214 136 A C 0.784 178.370 177.584 0.005 0.000 1.152 136 A CA 0.713 52.754 52.037 0.006 0.000 0.728 136 A CB 0.471 19.473 19.000 0.002 0.000 0.814 136 A HN 0.451 nan 8.150 nan 0.000 0.464 137 C N -1.175 118.131 119.300 0.009 0.000 2.455 137 C HA 0.646 5.103 4.460 -0.005 0.000 0.320 137 C C 0.569 175.569 174.990 0.015 0.000 1.226 137 C CA -0.460 58.563 59.018 0.008 0.000 1.569 137 C CB 1.080 28.825 27.740 0.009 0.000 2.200 137 C HN 0.650 nan 8.230 nan 0.000 0.491 138 Q N 0.116 119.921 119.800 0.007 0.000 2.040 138 Q HA 0.212 4.549 4.340 -0.005 0.000 0.212 138 Q C 0.008 176.007 176.000 -0.002 0.000 0.766 138 Q CA 0.058 55.865 55.803 0.008 0.000 0.967 138 Q CB 0.858 29.597 28.738 0.002 0.000 1.202 138 Q HN 0.592 nan 8.270 nan 0.000 0.446 139 R N 1.142 121.637 120.500 -0.009 0.000 2.547 139 R HA 0.339 4.677 4.340 -0.005 0.000 0.280 139 R C -1.367 174.912 176.300 -0.036 0.000 1.630 139 R CA -0.162 55.924 56.100 -0.022 0.000 1.470 139 R CB 1.548 31.831 30.300 -0.028 0.000 1.178 139 R HN -0.115 nan 8.270 nan 0.000 0.591 140 V N 2.917 122.817 119.914 -0.023 0.000 2.432 140 V HA 0.308 4.425 4.120 -0.005 0.000 0.275 140 V C 0.314 176.379 176.094 -0.048 0.000 1.043 140 V CA -0.740 61.542 62.300 -0.028 0.000 0.925 140 V CB 1.645 33.473 31.823 0.007 0.000 0.985 140 V HN 0.205 nan 8.190 nan 0.000 0.466 141 V N 5.948 125.795 119.914 -0.111 0.000 2.427 141 V HA 0.467 4.584 4.120 -0.005 0.000 0.286 141 V C -0.015 176.043 176.094 -0.060 0.000 1.034 141 V CA -0.382 61.833 62.300 -0.142 0.000 0.893 141 V CB 1.859 33.398 31.823 -0.473 0.000 0.982 141 V HN 0.641 nan 8.190 nan 0.000 0.452 142 V N 6.118 126.070 119.914 0.063 0.000 2.555 142 V HA 0.565 4.682 4.120 -0.005 0.000 0.302 142 V C -0.192 176.037 176.094 0.226 0.000 1.038 142 V CA -0.558 61.811 62.300 0.115 0.000 0.887 142 V CB 1.860 33.749 31.823 0.110 0.000 0.991 142 V HN 0.832 nan 8.190 nan 0.000 0.434 143 M N 5.145 124.885 119.600 0.232 0.000 2.253 143 M HA 0.707 5.185 4.480 -0.005 0.000 0.314 143 M C -0.883 175.586 176.300 0.282 0.000 1.019 143 M CA -0.782 54.759 55.300 0.401 0.000 0.932 143 M CB 2.132 34.989 32.600 0.429 0.000 1.606 143 M HN 0.595 nan 8.290 nan 0.000 0.430 144 V N -0.043 120.005 119.914 0.223 0.000 2.823 144 V HA 1.105 5.222 4.120 -0.005 0.000 0.312 144 V C -0.299 175.769 176.094 -0.043 0.000 1.072 144 V CA -0.376 61.968 62.300 0.074 0.000 0.937 144 V CB 1.506 33.355 31.823 0.043 0.000 1.013 144 V HN 0.921 nan 8.190 nan 0.000 0.430 145 G N 0.750 109.525 108.800 -0.043 0.000 3.211 145 G HA2 0.653 4.610 3.960 -0.005 0.000 0.262 145 G HA3 0.653 4.610 3.960 -0.005 0.000 0.262 145 G C 0.759 175.639 174.900 -0.033 0.000 1.352 145 G CA -0.260 44.795 45.100 -0.074 0.000 1.004 145 G HN 1.408 nan 8.290 nan 0.000 0.559 146 A N -0.849 121.961 122.820 -0.017 0.000 2.019 146 A HA 0.119 4.437 4.320 -0.005 0.000 0.219 146 A C 2.469 180.057 177.584 0.006 0.000 1.164 146 A CA 2.330 54.372 52.037 0.008 0.000 0.644 146 A CB -0.965 18.051 19.000 0.027 0.000 0.805 146 A HN 1.234 nan 8.150 nan 0.000 0.449 147 G N 0.812 109.610 108.800 -0.003 0.000 2.462 147 G HA2 -0.189 3.769 3.960 -0.005 0.000 0.220 147 G HA3 -0.189 3.769 3.960 -0.005 0.000 0.220 147 G C 1.400 176.293 174.900 -0.013 0.000 1.121 147 G CA 1.149 46.246 45.100 -0.005 0.000 0.758 147 G HN 0.903 nan 8.290 nan 0.000 0.559 148 I N -2.484 118.069 120.570 -0.029 0.000 3.419 148 I HA 0.210 4.377 4.170 -0.005 0.000 0.286 148 I C 1.805 177.900 176.117 -0.037 0.000 1.268 148 I CA 0.754 62.007 61.300 -0.078 0.000 1.414 148 I CB 0.312 38.199 38.000 -0.188 0.000 1.074 148 I HN -0.056 nan 8.210 nan 0.000 0.457 149 S N 0.579 116.301 115.700 0.038 0.000 2.517 149 S HA 0.034 4.502 4.470 -0.005 0.000 0.214 149 S C 1.731 176.353 174.600 0.037 0.000 0.991 149 S CA 0.646 58.908 58.200 0.103 0.000 0.906 149 S CB 0.070 63.326 63.200 0.094 0.000 0.789 149 S HN 0.468 nan 8.310 nan 0.000 0.513 150 T N 3.465 118.030 114.554 0.019 0.000 2.699 150 T HA -0.080 4.267 4.350 -0.005 0.000 0.268 150 T C -0.884 173.832 174.700 0.027 0.000 1.036 150 T CA 1.426 63.532 62.100 0.011 0.000 1.147 150 T CB -1.255 67.621 68.868 0.012 0.000 0.862 150 T HN 0.348 nan 8.240 nan 0.000 0.446 151 P HA 0.144 nan 4.420 nan 0.000 0.237 151 P C 1.074 178.427 177.300 0.087 0.000 1.178 151 P CA 0.616 63.754 63.100 0.063 0.000 0.766 151 P CB 0.033 31.773 31.700 0.066 0.000 0.876 152 S N -1.244 114.510 115.700 0.089 0.000 2.603 152 S HA 0.259 4.726 4.470 -0.005 0.000 0.220 152 S C 1.557 176.227 174.600 0.117 0.000 0.967 152 S CA 0.725 58.993 58.200 0.113 0.000 0.920 152 S CB -0.650 62.610 63.200 0.100 0.000 0.773 152 S HN 0.329 nan 8.310 nan 0.000 0.529 153 G N 1.596 110.429 108.800 0.054 0.000 2.130 153 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.216 153 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.216 153 G C -0.008 174.864 174.900 -0.048 0.000 0.999 153 G CA -0.460 44.688 45.100 0.080 0.000 0.686 153 G HN 0.494 nan 8.290 nan 0.000 0.515 154 I N 2.803 123.214 120.570 -0.265 0.000 2.452 154 I HA 0.237 4.404 4.170 -0.005 0.000 0.287 154 I C -1.199 174.843 176.117 -0.126 0.000 1.079 154 I CA -1.754 59.272 61.300 -0.456 0.000 1.387 154 I CB 0.894 38.606 38.000 -0.480 0.000 1.404 154 I HN -0.005 nan 8.210 nan 0.000 0.522 155 P HA 0.085 nan 4.420 nan 0.000 0.278 155 P C -0.964 176.403 177.300 0.112 0.000 1.238 155 P CA -0.336 62.805 63.100 0.067 0.000 0.794 155 P CB 0.973 32.748 31.700 0.125 0.000 0.955 156 D N 2.358 122.816 120.400 0.097 0.000 2.313 156 D HA 0.039 4.676 4.640 -0.005 0.000 0.239 156 D C 0.912 177.293 176.300 0.135 0.000 1.142 156 D CA -0.618 53.449 54.000 0.110 0.000 0.847 156 D CB 0.369 41.180 40.800 0.018 0.000 1.082 156 D HN 0.309 nan 8.370 nan 0.000 0.480 157 F N 3.605 123.637 119.950 0.137 0.000 2.365 157 F HA 0.056 4.580 4.527 -0.005 0.000 0.300 157 F C 1.705 177.656 175.800 0.252 0.000 1.090 157 F CA 0.332 58.437 58.000 0.176 0.000 1.408 157 F CB -0.232 38.839 39.000 0.118 0.000 1.060 157 F HN 0.202 nan 8.300 nan 0.000 0.534 158 R N 0.259 120.398 120.500 -0.601 0.000 2.280 158 R HA 0.090 4.427 4.340 -0.005 0.000 0.207 158 R C 0.482 176.763 176.300 -0.031 0.000 1.043 158 R CA 0.565 56.443 56.100 -0.370 0.000 1.006 158 R CB -0.230 29.773 30.300 -0.495 0.000 0.885 158 R HN 0.181 nan 8.270 nan 0.000 0.467 159 S N 1.258 116.939 115.700 -0.032 0.000 2.437 159 S HA 0.342 4.809 4.470 -0.005 0.000 0.305 159 S C -2.389 171.927 174.600 -0.473 0.000 1.109 159 S CA -2.106 55.997 58.200 -0.163 0.000 1.099 159 S CB 1.140 64.277 63.200 -0.105 0.000 1.004 159 S HN -0.076 nan 8.310 nan 0.000 0.475 160 P HA 0.363 nan 4.420 nan 0.000 0.272 160 P C 0.838 177.854 177.300 -0.473 0.000 1.230 160 P CA 0.369 62.742 63.100 -1.213 0.000 0.788 160 P CB 0.656 31.867 31.700 -0.815 0.000 0.949 161 G N 0.167 108.792 108.800 -0.292 0.000 2.905 161 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.199 161 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.199 161 G C 0.227 175.120 174.900 -0.011 0.000 1.370 161 G CA 0.238 45.274 45.100 -0.106 0.000 0.966 161 G HN 0.826 nan 8.290 nan 0.000 0.522 162 S N 1.139 116.856 115.700 0.029 0.000 2.600 162 S HA 0.527 4.994 4.470 -0.005 0.000 0.265 162 S C 1.524 176.211 174.600 0.146 0.000 1.325 162 S CA 0.761 59.022 58.200 0.101 0.000 1.002 162 S CB 1.547 64.827 63.200 0.133 0.000 0.921 162 S HN 1.573 nan 8.310 nan 0.000 0.554 163 G N -0.509 108.367 108.800 0.127 0.000 2.712 163 G HA2 0.040 3.997 3.960 -0.005 0.000 0.212 163 G HA3 0.040 3.997 3.960 -0.005 0.000 0.212 163 G C 1.007 175.984 174.900 0.129 0.000 1.142 163 G CA 0.264 45.434 45.100 0.116 0.000 0.789 163 G HN 0.598 nan 8.290 nan 0.000 0.535 164 L N -0.295 121.024 121.223 0.161 0.000 2.044 164 L HA 0.104 4.442 4.340 -0.005 0.000 0.205 164 L C 2.412 179.396 176.870 0.190 0.000 1.075 164 L CA 1.583 56.522 54.840 0.164 0.000 0.747 164 L CB -0.799 41.373 42.059 0.190 0.000 0.903 164 L HN 0.294 nan 8.230 nan 0.000 0.435 165 Y N -0.105 120.261 120.300 0.110 0.000 2.165 165 Y HA -0.281 4.267 4.550 -0.004 0.000 0.286 165 Y C 2.555 178.498 175.900 0.072 0.000 1.155 165 Y CA 2.083 60.244 58.100 0.102 0.000 1.164 165 Y CB -0.306 38.198 38.460 0.073 0.000 0.978 165 Y HN 0.295 nan 8.280 nan 0.000 0.513 166 S N 0.486 116.321 115.700 0.225 0.000 2.368 166 S HA -0.188 4.279 4.470 -0.005 0.000 0.225 166 S C 1.644 176.239 174.600 -0.009 0.000 1.030 166 S CA 1.344 59.611 58.200 0.111 0.000 0.999 166 S CB -0.398 62.873 63.200 0.118 0.000 0.844 166 S HN 0.536 nan 8.310 nan 0.000 0.459 167 N N 1.438 120.146 118.700 0.014 0.000 2.309 167 N HA 0.079 4.817 4.740 -0.005 0.000 0.182 167 N C 1.485 176.974 175.510 -0.036 0.000 1.018 167 N CA 0.621 53.662 53.050 -0.015 0.000 0.876 167 N CB -0.383 38.126 38.487 0.037 0.000 0.972 167 N HN 0.361 nan 8.380 nan 0.000 0.434 168 L N 0.789 122.002 121.223 -0.017 0.000 2.179 168 L HA -0.037 4.300 4.340 -0.005 0.000 0.208 168 L C 2.172 178.980 176.870 -0.104 0.000 1.096 168 L CA 0.562 55.415 54.840 0.021 0.000 0.779 168 L CB -0.303 41.764 42.059 0.014 0.000 0.922 168 L HN 0.131 nan 8.230 nan 0.000 0.443 169 Q N 0.504 120.164 119.800 -0.232 0.000 2.217 169 Q HA -0.307 4.030 4.340 -0.005 0.000 0.209 169 Q C 2.053 177.960 176.000 -0.155 0.000 0.988 169 Q CA 2.159 57.838 55.803 -0.206 0.000 0.878 169 Q CB -0.223 28.420 28.738 -0.158 0.000 0.909 169 Q HN 0.721 nan 8.270 nan 0.000 0.424 170 Q N -1.332 118.320 119.800 -0.247 0.000 2.369 170 Q HA -0.111 4.226 4.340 -0.005 0.000 0.206 170 Q C 0.773 176.569 176.000 -0.340 0.000 0.963 170 Q CA 1.065 56.675 55.803 -0.322 0.000 0.894 170 Q CB -0.164 28.308 28.738 -0.444 0.000 0.965 170 Q HN 0.383 nan 8.270 nan 0.000 0.475 171 Y N 0.758 121.058 120.300 0.001 0.000 2.500 171 Y HA 0.107 4.654 4.550 -0.005 0.000 0.270 171 Y C 0.024 175.958 175.900 0.056 0.000 1.134 171 Y CA -0.148 57.980 58.100 0.045 0.000 1.293 171 Y CB 0.245 38.754 38.460 0.082 0.000 1.063 171 Y HN 0.121 nan 8.280 nan 0.000 0.534 172 D N 0.426 120.892 120.400 0.111 0.000 2.699 172 D HA -0.190 4.447 4.640 -0.005 0.000 0.239 172 D C -0.504 175.837 176.300 0.068 0.000 1.136 172 D CA 0.173 54.214 54.000 0.068 0.000 0.668 172 D CB -1.017 39.828 40.800 0.076 0.000 1.060 172 D HN 0.097 nan 8.370 nan 0.000 0.429 173 L N -0.026 121.208 121.223 0.018 0.000 2.573 173 L HA 0.001 4.338 4.340 -0.005 0.000 0.290 173 L C -0.277 176.494 176.870 -0.165 0.000 1.247 173 L CA -0.313 54.433 54.840 -0.157 0.000 0.876 173 L CB -0.131 41.777 42.059 -0.251 0.000 1.123 173 L HN 0.184 nan 8.230 nan 0.000 0.505 174 P HA -0.102 nan 4.420 nan 0.000 0.219 174 P C -0.753 176.507 177.300 -0.067 0.000 1.150 174 P CA 1.379 64.388 63.100 -0.153 0.000 0.814 174 P CB 0.186 31.779 31.700 -0.178 0.000 0.787 175 Y N -6.907 113.333 120.300 -0.099 0.000 2.604 175 Y HA 0.512 5.059 4.550 -0.005 0.000 0.331 175 Y C -2.542 173.321 175.900 -0.062 0.000 1.158 175 Y CA -2.637 55.427 58.100 -0.061 0.000 1.056 175 Y CB -0.482 37.947 38.460 -0.052 0.000 1.330 175 Y HN -0.412 nan 8.280 nan 0.000 0.457 176 P HA -0.081 nan 4.420 nan 0.000 0.217 176 P C 0.556 178.076 177.300 0.367 0.000 1.150 176 P CA 1.887 65.137 63.100 0.250 0.000 0.832 176 P CB 0.344 32.142 31.700 0.163 0.000 0.787 177 E N -0.189 120.272 120.200 0.435 0.000 2.463 177 E HA -0.091 4.256 4.350 -0.005 0.000 0.201 177 E C 1.926 178.685 176.600 0.265 0.000 1.045 177 E CA 0.917 57.609 56.400 0.487 0.000 0.872 177 E CB -1.164 28.765 29.700 0.382 0.000 0.797 177 E HN 0.206 nan 8.360 nan 0.000 0.538 178 A N 0.639 123.383 122.820 -0.126 0.000 2.076 178 A HA -0.169 4.148 4.320 -0.005 0.000 0.220 178 A C 2.106 179.477 177.584 -0.355 0.000 1.160 178 A CA 0.869 52.625 52.037 -0.470 0.000 0.653 178 A CB -0.550 17.668 19.000 -1.302 0.000 0.801 178 A HN 0.281 nan 8.150 nan 0.000 0.455 179 I N -1.718 118.601 120.570 -0.418 0.000 2.423 179 I HA -0.221 3.946 4.170 -0.005 0.000 0.254 179 I C 0.808 176.384 176.117 -0.901 0.000 1.151 179 I CA 1.212 62.147 61.300 -0.608 0.000 1.421 179 I CB -0.131 37.267 38.000 -1.003 0.000 1.079 179 I HN 0.348 nan 8.210 nan 0.000 0.431 180 F N 0.482 120.198 119.950 -0.389 0.000 2.684 180 F HA 0.273 4.797 4.527 -0.004 0.000 0.298 180 F C 0.475 175.925 175.800 -0.584 0.000 1.120 180 F CA -0.383 57.033 58.000 -0.972 0.000 1.332 180 F CB -0.090 38.466 39.000 -0.740 0.000 0.986 180 F HN -0.072 nan 8.300 nan 0.000 0.524 181 E N 0.558 120.756 120.200 -0.004 0.000 2.151 181 E HA 0.294 4.641 4.350 -0.005 0.000 0.275 181 E C 0.733 177.594 176.600 0.434 0.000 0.936 181 E CA -0.428 56.160 56.400 0.313 0.000 0.777 181 E CB 2.162 32.056 29.700 0.324 0.000 1.108 181 E HN 0.179 nan 8.360 nan 0.000 0.401 182 L N 3.593 125.089 121.223 0.455 0.000 2.013 182 L HA -0.174 4.163 4.340 -0.005 0.000 0.212 182 L C -0.749 176.319 176.870 0.329 0.000 1.073 182 L CA 1.661 56.665 54.840 0.274 0.000 0.753 182 L CB -1.222 40.972 42.059 0.225 0.000 0.890 182 L HN 0.446 nan 8.230 nan 0.000 0.432 183 P HA -0.216 nan 4.420 nan 0.000 0.216 183 P C 1.588 179.072 177.300 0.307 0.000 1.153 183 P CA 1.431 64.728 63.100 0.329 0.000 0.848 183 P CB -0.079 31.773 31.700 0.254 0.000 0.787 184 F N -0.914 119.147 119.950 0.184 0.000 2.186 184 F HA -0.113 4.412 4.527 -0.004 0.000 0.299 184 F C 2.130 178.027 175.800 0.162 0.000 1.090 184 F CA 0.929 59.020 58.000 0.152 0.000 1.307 184 F CB -0.664 38.369 39.000 0.056 0.000 1.019 184 F HN -0.228 nan 8.300 nan 0.000 0.489 185 F N -0.047 119.951 119.950 0.080 0.000 2.126 185 F HA -0.240 4.284 4.527 -0.004 0.000 0.299 185 F C 1.708 177.365 175.800 -0.237 0.000 1.096 185 F CA 1.773 59.701 58.000 -0.121 0.000 1.255 185 F CB -0.731 38.145 39.000 -0.206 0.000 0.997 185 F HN -0.060 nan 8.300 nan 0.000 0.479 186 F N -0.771 119.212 119.950 0.054 0.000 2.456 186 F HA -0.021 4.504 4.527 -0.004 0.000 0.298 186 F C 2.446 178.158 175.800 -0.146 0.000 1.104 186 F CA 1.345 59.294 58.000 -0.084 0.000 1.435 186 F CB -1.227 37.810 39.000 0.063 0.000 1.078 186 F HN 0.156 nan 8.300 nan 0.000 0.546 187 H N -0.406 118.602 119.070 -0.103 0.000 2.395 187 H HA 0.001 4.554 4.556 -0.005 0.000 0.299 187 H C 0.135 175.248 175.328 -0.358 0.000 1.070 187 H CA 1.489 57.401 56.048 -0.226 0.000 1.356 187 H CB 0.178 29.762 29.762 -0.296 0.000 1.401 187 H HN 0.048 nan 8.280 nan 0.000 0.524 188 N N -0.789 117.507 118.700 -0.673 0.000 2.699 188 N HA 0.109 4.847 4.740 -0.005 0.000 0.271 188 N C -2.565 172.641 175.510 -0.506 0.000 1.216 188 N CA -1.436 51.220 53.050 -0.657 0.000 0.844 188 N CB 1.471 39.506 38.487 -0.753 0.000 1.462 188 N HN 0.031 nan 8.380 nan 0.000 0.555 189 P HA 0.023 nan 4.420 nan 0.000 0.236 189 P C 0.531 177.872 177.300 0.067 0.000 1.177 189 P CA 0.574 63.430 63.100 -0.407 0.000 0.773 189 P CB 0.632 32.040 31.700 -0.486 0.000 0.878 190 K N 0.077 120.408 120.400 -0.114 0.000 2.057 190 K HA -0.032 4.285 4.320 -0.005 0.000 0.206 190 K C -0.516 175.892 176.600 -0.320 0.000 1.050 190 K CA 1.392 57.598 56.287 -0.136 0.000 0.935 190 K CB -1.715 30.645 32.500 -0.233 0.000 0.715 190 K HN 0.188 nan 8.250 nan 0.000 0.439 191 P HA -0.212 nan 4.420 nan 0.000 0.216 191 P C 1.260 178.496 177.300 -0.108 0.000 1.157 191 P CA 1.219 64.096 63.100 -0.373 0.000 0.880 191 P CB -0.051 31.587 31.700 -0.102 0.000 0.791 192 F N -1.003 118.867 119.950 -0.134 0.000 2.134 192 F HA -0.166 4.358 4.527 -0.005 0.000 0.299 192 F C 1.936 177.641 175.800 -0.158 0.000 1.097 192 F CA 1.421 59.306 58.000 -0.192 0.000 1.264 192 F CB -0.890 38.073 39.000 -0.061 0.000 1.001 192 F HN -0.230 nan 8.300 nan 0.000 0.479 193 F N 0.684 120.627 119.950 -0.011 0.000 2.293 193 F HA -0.136 4.388 4.527 -0.004 0.000 0.300 193 F C 2.502 178.204 175.800 -0.162 0.000 1.086 193 F CA 1.642 59.584 58.000 -0.098 0.000 1.375 193 F CB -1.342 37.687 39.000 0.049 0.000 1.045 193 F HN -0.082 nan 8.300 nan 0.000 0.516 194 T N 0.581 115.153 114.554 0.030 0.000 2.652 194 T HA -0.235 4.112 4.350 -0.005 0.000 0.267 194 T C 2.059 176.712 174.700 -0.078 0.000 1.039 194 T CA 1.512 63.624 62.100 0.019 0.000 1.153 194 T CB -0.650 68.283 68.868 0.108 0.000 0.863 194 T HN 0.140 nan 8.240 nan 0.000 0.428 195 L N 1.290 122.396 121.223 -0.196 0.000 2.042 195 L HA -0.040 4.298 4.340 -0.005 0.000 0.210 195 L C 2.559 179.271 176.870 -0.263 0.000 1.076 195 L CA 2.031 56.726 54.840 -0.242 0.000 0.749 195 L CB -0.911 40.906 42.059 -0.404 0.000 0.893 195 L HN 0.242 nan 8.230 nan 0.000 0.432 196 A N -0.995 121.581 122.820 -0.407 0.000 1.969 196 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 196 A C 2.444 179.865 177.584 -0.272 0.000 1.169 196 A CA 1.721 53.517 52.037 -0.403 0.000 0.635 196 A CB -0.574 18.279 19.000 -0.244 0.000 0.810 196 A HN 0.496 nan 8.150 nan 0.000 0.445 197 K N -0.333 119.963 120.400 -0.173 0.000 2.057 197 K HA -0.214 4.103 4.320 -0.005 0.000 0.207 197 K C 2.010 178.564 176.600 -0.077 0.000 1.049 197 K CA 1.704 57.908 56.287 -0.139 0.000 0.931 197 K CB -0.105 32.345 32.500 -0.083 0.000 0.714 197 K HN 0.396 nan 8.250 nan 0.000 0.440 198 E N 0.931 121.103 120.200 -0.047 0.000 2.058 198 E HA -0.142 4.205 4.350 -0.005 0.000 0.194 198 E C 1.613 178.271 176.600 0.096 0.000 0.997 198 E CA 1.433 57.859 56.400 0.042 0.000 0.801 198 E CB -0.066 29.681 29.700 0.079 0.000 0.746 198 E HN 0.362 nan 8.360 nan 0.000 0.450 199 L N -0.079 121.131 121.223 -0.022 0.000 2.592 199 L HA 0.145 4.482 4.340 -0.005 0.000 0.227 199 L C 0.171 176.941 176.870 -0.166 0.000 1.127 199 L CA -0.471 54.354 54.840 -0.025 0.000 0.884 199 L CB -0.087 41.934 42.059 -0.064 0.000 1.065 199 L HN 0.110 nan 8.230 nan 0.000 0.457 200 Y N 1.935 122.020 120.300 -0.359 0.000 2.480 200 Y HA 0.109 4.656 4.550 -0.004 0.000 0.338 200 Y C -1.635 174.191 175.900 -0.122 0.000 1.220 200 Y CA -2.215 55.683 58.100 -0.337 0.000 1.430 200 Y CB 0.181 38.493 38.460 -0.246 0.000 1.311 200 Y HN -0.095 nan 8.280 nan 0.000 0.575 201 P HA 0.082 nan 4.420 nan 0.000 0.264 201 P C 0.407 177.706 177.300 -0.002 0.000 1.179 201 P CA 1.966 65.021 63.100 -0.075 0.000 0.763 201 P CB 0.410 32.045 31.700 -0.107 0.000 0.806 202 G N 2.473 111.274 108.800 0.001 0.000 2.232 202 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.226 202 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.226 202 G C 1.235 176.113 174.900 -0.036 0.000 0.996 202 G CA 0.336 45.435 45.100 -0.003 0.000 0.626 202 G HN 0.565 nan 8.290 nan 0.000 0.509 203 N N -0.459 118.203 118.700 -0.063 0.000 2.368 203 N HA 0.200 4.937 4.740 -0.005 0.000 0.176 203 N C 0.175 175.452 175.510 -0.388 0.000 1.021 203 N CA 0.686 53.599 53.050 -0.228 0.000 0.888 203 N CB 0.062 38.389 38.487 -0.266 0.000 0.995 203 N HN 0.467 nan 8.380 nan 0.000 0.437 204 Y N -0.156 120.142 120.300 -0.004 0.000 2.570 204 Y HA 0.490 5.038 4.550 -0.005 0.000 0.345 204 Y C -0.122 175.770 175.900 -0.014 0.000 1.014 204 Y CA -0.843 57.256 58.100 -0.001 0.000 1.063 204 Y CB 1.698 40.157 38.460 -0.001 0.000 1.272 204 Y HN -0.316 nan 8.280 nan 0.000 0.477 205 K N 2.091 122.601 120.400 0.184 0.000 2.281 205 K HA 0.545 4.862 4.320 -0.005 0.000 0.242 205 K C -2.850 173.761 176.600 0.020 0.000 0.971 205 K CA -2.091 54.250 56.287 0.089 0.000 0.834 205 K CB 1.434 34.003 32.500 0.115 0.000 1.181 205 K HN 0.229 nan 8.250 nan 0.000 0.435 206 P HA 0.032 nan 4.420 nan 0.000 0.271 206 P C -1.179 176.179 177.300 0.096 0.000 1.218 206 P CA -0.393 62.537 63.100 -0.284 0.000 0.780 206 P CB 0.418 31.756 31.700 -0.604 0.000 0.901 207 N N -0.137 118.764 118.700 0.334 0.000 2.476 207 N HA 0.139 4.876 4.740 -0.005 0.000 0.287 207 N C 0.773 176.490 175.510 0.345 0.000 1.262 207 N CA -0.748 52.494 53.050 0.319 0.000 0.980 207 N CB -0.443 38.193 38.487 0.249 0.000 1.163 207 N HN -0.034 nan 8.380 nan 0.000 0.592 208 V N -0.703 119.388 119.914 0.296 0.000 2.407 208 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 208 V C 2.034 178.284 176.094 0.260 0.000 1.055 208 V CA 2.225 64.716 62.300 0.318 0.000 1.049 208 V CB -1.302 30.642 31.823 0.202 0.000 0.662 208 V HN 0.830 nan 8.190 nan 0.000 0.455 209 T N -0.997 113.630 114.554 0.122 0.000 2.759 209 T HA -0.203 4.144 4.350 -0.005 0.000 0.269 209 T C 1.738 176.447 174.700 0.014 0.000 1.042 209 T CA 1.645 63.777 62.100 0.052 0.000 1.140 209 T CB -0.392 68.420 68.868 -0.094 0.000 0.864 209 T HN 0.603 nan 8.240 nan 0.000 0.455 210 H N -0.193 118.896 119.070 0.031 0.000 2.321 210 H HA -0.056 4.498 4.556 -0.004 0.000 0.300 210 H C 2.076 177.348 175.328 -0.093 0.000 1.087 210 H CA 1.492 57.476 56.048 -0.106 0.000 1.319 210 H CB -0.511 29.066 29.762 -0.308 0.000 1.379 210 H HN 0.446 nan 8.280 nan 0.000 0.501 211 Y N 0.055 120.499 120.300 0.240 0.000 2.509 211 Y HA -0.130 4.417 4.550 -0.006 0.000 0.293 211 Y C 2.450 178.468 175.900 0.196 0.000 1.133 211 Y CA 0.440 58.646 58.100 0.175 0.000 1.283 211 Y CB -0.490 38.061 38.460 0.151 0.000 1.001 211 Y HN 0.116 nan 8.280 nan 0.000 0.555 212 F N 0.034 120.125 119.950 0.235 0.000 2.163 212 F HA -0.135 4.388 4.527 -0.007 0.000 0.297 212 F C 1.695 177.623 175.800 0.213 0.000 1.094 212 F CA 1.282 59.422 58.000 0.233 0.000 1.290 212 F CB -0.641 38.471 39.000 0.187 0.000 1.017 212 F HN -0.076 nan 8.300 nan 0.000 0.483 213 L N 0.357 121.487 121.223 -0.155 0.000 2.012 213 L HA -0.237 4.100 4.340 -0.005 0.000 0.210 213 L C 2.705 179.519 176.870 -0.092 0.000 1.073 213 L CA 1.831 56.541 54.840 -0.216 0.000 0.748 213 L CB -0.834 41.196 42.059 -0.048 0.000 0.891 213 L HN 0.174 nan 8.230 nan 0.000 0.431 214 R N 0.766 121.273 120.500 0.012 0.000 2.083 214 R HA -0.217 4.120 4.340 -0.005 0.000 0.237 214 R C 2.155 178.485 176.300 0.049 0.000 1.137 214 R CA 1.688 57.829 56.100 0.068 0.000 0.951 214 R CB -0.935 29.454 30.300 0.148 0.000 0.851 214 R HN 0.148 nan 8.270 nan 0.000 0.434 215 L N 0.320 121.547 121.223 0.006 0.000 2.043 215 L HA -0.094 4.244 4.340 -0.005 0.000 0.212 215 L C 2.176 178.872 176.870 -0.291 0.000 1.075 215 L CA 1.681 56.436 54.840 -0.141 0.000 0.752 215 L CB -0.706 41.292 42.059 -0.101 0.000 0.891 215 L HN 0.421 nan 8.230 nan 0.000 0.432 216 L N -1.508 119.575 121.223 -0.233 0.000 2.141 216 L HA -0.222 4.115 4.340 -0.005 0.000 0.209 216 L C 2.494 179.303 176.870 -0.102 0.000 1.094 216 L CA 1.800 56.543 54.840 -0.163 0.000 0.763 216 L CB -0.457 41.457 42.059 -0.242 0.000 0.908 216 L HN 0.545 nan 8.230 nan 0.000 0.437 217 H N -1.061 117.928 119.070 -0.135 0.000 2.333 217 H HA -0.101 4.452 4.556 -0.004 0.000 0.302 217 H C 1.587 176.859 175.328 -0.094 0.000 1.075 217 H CA 1.857 57.851 56.048 -0.091 0.000 1.348 217 H CB -0.069 29.653 29.762 -0.066 0.000 1.393 217 H HN 0.280 nan 8.280 nan 0.000 0.509 218 D N 0.200 120.466 120.400 -0.223 0.000 2.378 218 D HA -0.068 4.570 4.640 -0.005 0.000 0.222 218 D C 1.061 177.201 176.300 -0.267 0.000 0.980 218 D CA 0.842 54.699 54.000 -0.238 0.000 0.907 218 D CB -0.015 40.726 40.800 -0.099 0.000 0.899 218 D HN 0.485 nan 8.370 nan 0.000 0.527 219 K N -0.900 119.327 120.400 -0.289 0.000 2.358 219 K HA 0.260 4.578 4.320 -0.005 0.000 0.197 219 K C 0.941 177.436 176.600 -0.174 0.000 1.025 219 K CA 0.290 56.425 56.287 -0.253 0.000 1.104 219 K CB 1.211 33.499 32.500 -0.354 0.000 0.855 219 K HN 0.061 nan 8.250 nan 0.000 0.531 220 G N 1.271 109.944 108.800 -0.212 0.000 2.141 220 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.231 220 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.231 220 G C 0.551 175.396 174.900 -0.093 0.000 0.984 220 G CA -0.129 44.875 45.100 -0.160 0.000 0.660 220 G HN 0.245 nan 8.290 nan 0.000 0.525 221 L N -0.732 120.449 121.223 -0.070 0.000 2.554 221 L HA 0.423 4.760 4.340 -0.005 0.000 0.225 221 L C 1.117 177.984 176.870 -0.005 0.000 1.104 221 L CA -0.103 54.732 54.840 -0.008 0.000 0.866 221 L CB 0.283 42.376 42.059 0.057 0.000 1.047 221 L HN 0.242 nan 8.230 nan 0.000 0.468 222 L N 0.557 121.776 121.223 -0.007 0.000 2.268 222 L HA 0.102 4.440 4.340 -0.005 0.000 0.289 222 L C 0.691 177.583 176.870 0.036 0.000 1.064 222 L CA 0.205 55.065 54.840 0.035 0.000 0.824 222 L CB 1.056 43.176 42.059 0.101 0.000 1.202 222 L HN -0.050 nan 8.230 nan 0.000 0.433 223 L N 4.090 125.322 121.223 0.014 0.000 2.044 223 L HA 0.191 4.528 4.340 -0.005 0.000 0.205 223 L C 0.537 177.427 176.870 0.032 0.000 1.075 223 L CA 1.227 56.074 54.840 0.011 0.000 0.747 223 L CB -0.237 41.810 42.059 -0.020 0.000 0.903 223 L HN 0.790 nan 8.230 nan 0.000 0.435 224 R N -1.198 119.332 120.500 0.050 0.000 2.633 224 R HA 0.449 4.787 4.340 -0.005 0.000 0.255 224 R C -2.114 174.258 176.300 0.120 0.000 1.106 224 R CA -0.443 55.696 56.100 0.064 0.000 0.959 224 R CB 0.705 31.090 30.300 0.142 0.000 1.259 224 R HN -0.015 nan 8.270 nan 0.000 0.453 225 L N 4.999 126.247 121.223 0.041 0.000 2.276 225 L HA 0.508 4.846 4.340 -0.005 0.000 0.286 225 L C -1.577 175.345 176.870 0.086 0.000 1.024 225 L CA -0.279 54.624 54.840 0.104 0.000 0.826 225 L CB 0.540 42.624 42.059 0.042 0.000 1.211 225 L HN 0.652 nan 8.230 nan 0.000 0.422 226 Y N 3.412 123.827 120.300 0.192 0.000 2.367 226 Y HA 0.487 5.034 4.550 -0.005 0.000 0.342 226 Y C 0.783 176.845 175.900 0.270 0.000 0.979 226 Y CA -0.218 58.076 58.100 0.324 0.000 1.161 226 Y CB 1.655 40.417 38.460 0.503 0.000 1.155 226 Y HN 0.618 nan 8.280 nan 0.000 0.503 227 T N 2.663 117.329 114.554 0.188 0.000 2.856 227 T HA 0.242 4.589 4.350 -0.005 0.000 0.283 227 T C 0.345 174.866 174.700 -0.299 0.000 1.008 227 T CA -0.574 61.512 62.100 -0.024 0.000 0.997 227 T CB 1.279 70.139 68.868 -0.013 0.000 0.992 227 T HN 0.794 nan 8.240 nan 0.000 0.454 228 Q N 2.034 121.534 119.800 -0.501 0.000 2.356 228 Q HA 0.203 4.540 4.340 -0.005 0.000 0.205 228 Q C 0.088 175.907 176.000 -0.302 0.000 0.901 228 Q CA -0.255 55.091 55.803 -0.761 0.000 0.938 228 Q CB 0.335 28.605 28.738 -0.780 0.000 1.081 228 Q HN 0.500 nan 8.270 nan 0.000 0.517 229 N N 1.523 120.126 118.700 -0.160 0.000 2.483 229 N HA 0.101 4.838 4.740 -0.005 0.000 0.269 229 N C 0.535 176.029 175.510 -0.026 0.000 1.209 229 N CA 0.063 53.086 53.050 -0.044 0.000 0.969 229 N CB 0.950 39.441 38.487 0.005 0.000 1.173 229 N HN 0.188 nan 8.380 nan 0.000 0.475 230 I N -1.439 119.145 120.570 0.023 0.000 3.947 230 I HA 0.230 4.397 4.170 -0.005 0.000 0.327 230 I C -0.041 176.189 176.117 0.188 0.000 1.519 230 I CA -0.226 61.096 61.300 0.037 0.000 1.122 230 I CB -0.076 37.889 38.000 -0.059 0.000 1.146 230 I HN 0.228 nan 8.210 nan 0.000 0.442 231 D N 1.380 121.862 120.400 0.136 0.000 2.347 231 D HA 0.121 4.758 4.640 -0.005 0.000 0.213 231 D C 1.727 178.081 176.300 0.090 0.000 0.985 231 D CA 1.077 55.157 54.000 0.134 0.000 0.879 231 D CB -0.136 40.692 40.800 0.046 0.000 0.919 231 D HN 0.487 nan 8.370 nan 0.000 0.526 232 G N 0.249 109.083 108.800 0.056 0.000 2.159 232 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.256 232 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.256 232 G C 0.922 175.789 174.900 -0.054 0.000 0.977 232 G CA 0.498 45.606 45.100 0.014 0.000 0.652 232 G HN 0.418 nan 8.290 nan 0.000 0.531 233 L N -0.355 120.796 121.223 -0.120 0.000 2.291 233 L HA 0.098 4.435 4.340 -0.005 0.000 0.214 233 L C 2.634 179.331 176.870 -0.288 0.000 1.120 233 L CA 1.502 56.149 54.840 -0.321 0.000 0.799 233 L CB -0.291 41.342 42.059 -0.709 0.000 0.925 233 L HN 0.274 nan 8.230 nan 0.000 0.446 234 E N 0.779 120.926 120.200 -0.088 0.000 2.031 234 E HA -0.227 4.121 4.350 -0.005 0.000 0.193 234 E C 2.182 178.741 176.600 -0.068 0.000 0.994 234 E CA 1.486 57.875 56.400 -0.017 0.000 0.800 234 E CB -0.182 29.536 29.700 0.029 0.000 0.752 234 E HN 0.503 nan 8.360 nan 0.000 0.447 235 R N 0.451 120.914 120.500 -0.063 0.000 2.115 235 R HA -0.017 4.321 4.340 -0.005 0.000 0.230 235 R C 2.125 178.391 176.300 -0.058 0.000 1.111 235 R CA 1.095 57.159 56.100 -0.060 0.000 0.976 235 R CB -0.766 29.506 30.300 -0.047 0.000 0.870 235 R HN -0.004 nan 8.270 nan 0.000 0.445 236 V N 1.945 121.815 119.914 -0.073 0.000 2.407 236 V HA -0.237 3.880 4.120 -0.005 0.000 0.248 236 V C 2.500 178.567 176.094 -0.045 0.000 1.055 236 V CA 2.124 64.390 62.300 -0.057 0.000 1.049 236 V CB -0.363 31.417 31.823 -0.072 0.000 0.662 236 V HN 0.627 nan 8.190 nan 0.000 0.455 237 S N 0.036 115.662 115.700 -0.123 0.000 2.603 237 S HA 0.163 4.630 4.470 -0.005 0.000 0.229 237 S C 1.578 176.196 174.600 0.030 0.000 0.972 237 S CA 0.937 59.060 58.200 -0.127 0.000 0.935 237 S CB 0.168 63.117 63.200 -0.417 0.000 0.769 237 S HN 1.262 nan 8.310 nan 0.000 0.536 238 G N 0.570 109.366 108.800 -0.007 0.000 2.144 238 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.218 238 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.218 238 G C -0.038 174.819 174.900 -0.071 0.000 0.988 238 G CA -0.048 45.050 45.100 -0.004 0.000 0.659 238 G HN 0.569 nan 8.290 nan 0.000 0.522 239 I N 2.160 122.661 120.570 -0.116 0.000 2.471 239 I HA 0.206 4.373 4.170 -0.005 0.000 0.286 239 I C -1.598 174.381 176.117 -0.229 0.000 1.079 239 I CA -1.798 59.353 61.300 -0.248 0.000 1.398 239 I CB 0.978 38.870 38.000 -0.179 0.000 1.403 239 I HN -0.089 nan 8.210 nan 0.000 0.530 240 P HA 0.050 nan 4.420 nan 0.000 0.271 240 P C 0.365 177.591 177.300 -0.124 0.000 1.216 240 P CA -0.129 62.869 63.100 -0.170 0.000 0.776 240 P CB 0.935 32.543 31.700 -0.152 0.000 0.881 241 A N 2.881 125.655 122.820 -0.077 0.000 1.958 241 A HA -0.236 4.081 4.320 -0.005 0.000 0.221 241 A C 2.089 179.637 177.584 -0.059 0.000 1.178 241 A CA 2.493 54.493 52.037 -0.060 0.000 0.642 241 A CB -1.749 17.227 19.000 -0.040 0.000 0.816 241 A HN 0.626 nan 8.150 nan 0.000 0.453 242 S N -0.725 114.944 115.700 -0.050 0.000 2.442 242 S HA -0.084 4.383 4.470 -0.005 0.000 0.236 242 S C 1.492 176.065 174.600 -0.045 0.000 1.007 242 S CA 1.262 59.440 58.200 -0.037 0.000 0.965 242 S CB -0.114 63.076 63.200 -0.016 0.000 0.773 242 S HN 0.482 nan 8.310 nan 0.000 0.504 243 K N 0.701 121.063 120.400 -0.064 0.000 2.404 243 K HA 0.392 4.710 4.320 -0.005 0.000 0.194 243 K C 0.164 176.709 176.600 -0.092 0.000 1.023 243 K CA 0.023 56.275 56.287 -0.058 0.000 1.094 243 K CB -0.066 32.407 32.500 -0.045 0.000 0.841 243 K HN 0.439 nan 8.250 nan 0.000 0.523 244 L N 1.058 122.217 121.223 -0.106 0.000 2.325 244 L HA 0.345 4.682 4.340 -0.005 0.000 0.278 244 L C -0.429 176.344 176.870 -0.161 0.000 1.023 244 L CA -0.946 53.824 54.840 -0.118 0.000 0.811 244 L CB 2.105 44.115 42.059 -0.082 0.000 1.249 244 L HN -0.341 nan 8.230 nan 0.000 0.431 245 V N 2.288 122.062 119.914 -0.232 0.000 2.304 245 V HA 0.163 4.281 4.120 -0.005 0.000 0.278 245 V C -0.184 175.878 176.094 -0.053 0.000 1.018 245 V CA -0.695 61.488 62.300 -0.196 0.000 0.814 245 V CB 1.205 32.755 31.823 -0.456 0.000 1.021 245 V HN 0.709 nan 8.190 nan 0.000 0.440 246 E N 3.497 123.680 120.200 -0.029 0.000 1.774 246 E HA 0.233 4.581 4.350 -0.005 0.000 0.265 246 E C 1.314 177.908 176.600 -0.011 0.000 1.207 246 E CA 0.151 56.535 56.400 -0.026 0.000 1.054 246 E CB 0.773 30.450 29.700 -0.037 0.000 1.074 246 E HN 0.817 nan 8.360 nan 0.000 0.433 247 A N 2.467 125.280 122.820 -0.011 0.000 2.125 247 A HA -0.171 4.146 4.320 -0.005 0.000 0.219 247 A C 1.092 178.648 177.584 -0.047 0.000 1.156 247 A CA 1.075 53.107 52.037 -0.008 0.000 0.671 247 A CB -0.296 18.726 19.000 0.037 0.000 0.794 247 A HN 0.648 nan 8.150 nan 0.000 0.459 248 H N -1.605 117.377 119.070 -0.147 0.000 2.528 248 H HA 0.401 4.955 4.556 -0.004 0.000 0.282 248 H C 1.261 176.467 175.328 -0.204 0.000 1.097 248 H CA -0.390 55.527 56.048 -0.218 0.000 1.121 248 H CB 0.281 29.868 29.762 -0.291 0.000 1.590 248 H HN 0.673 nan 8.280 nan 0.000 0.553 249 G N 0.858 109.630 108.800 -0.047 0.000 2.642 249 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.231 249 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.231 249 G C -0.311 174.507 174.900 -0.137 0.000 1.338 249 G CA -0.113 44.930 45.100 -0.095 0.000 0.883 249 G HN 0.450 nan 8.290 nan 0.000 0.570 250 T N -1.968 112.466 114.554 -0.200 0.000 2.977 250 T HA 0.544 4.891 4.350 -0.005 0.000 0.345 250 T C -0.030 174.519 174.700 -0.252 0.000 1.562 250 T CA 0.293 62.283 62.100 -0.184 0.000 1.090 250 T CB 0.793 69.619 68.868 -0.070 0.000 1.383 250 T HN 0.984 nan 8.240 nan 0.000 0.484 251 F N 2.353 122.285 119.950 -0.030 0.000 2.811 251 F HA 0.347 4.871 4.527 -0.005 0.000 0.301 251 F C 2.380 178.098 175.800 -0.136 0.000 1.151 251 F CA 0.412 58.362 58.000 -0.082 0.000 1.412 251 F CB -0.175 38.654 39.000 -0.285 0.000 1.113 251 F HN 0.750 nan 8.300 nan 0.000 0.579 252 A N -0.518 122.330 122.820 0.047 0.000 2.121 252 A HA 0.088 4.405 4.320 -0.005 0.000 0.218 252 A C 1.124 178.749 177.584 0.068 0.000 1.154 252 A CA 1.128 53.181 52.037 0.025 0.000 0.679 252 A CB -0.522 18.483 19.000 0.010 0.000 0.795 252 A HN 0.289 nan 8.150 nan 0.000 0.458 253 S N -3.334 112.420 115.700 0.089 0.000 2.596 253 S HA 0.807 5.274 4.470 -0.005 0.000 0.270 253 S C -0.674 174.015 174.600 0.149 0.000 1.155 253 S CA -0.146 58.124 58.200 0.117 0.000 0.827 253 S CB 1.340 64.579 63.200 0.066 0.000 1.130 253 S HN 1.508 nan 8.310 nan 0.000 0.467 254 A N 0.478 123.412 122.820 0.190 0.000 2.593 254 A HA 0.941 5.258 4.320 -0.005 0.000 0.290 254 A C -0.835 176.871 177.584 0.203 0.000 1.126 254 A CA -0.856 51.313 52.037 0.220 0.000 0.695 254 A CB 1.546 20.742 19.000 0.326 0.000 1.290 254 A HN 1.004 nan 8.150 nan 0.000 0.414 255 T N 0.354 115.019 114.554 0.185 0.000 2.921 255 T HA 0.404 4.751 4.350 -0.005 0.000 0.297 255 T C -0.550 174.275 174.700 0.209 0.000 1.013 255 T CA -0.271 61.907 62.100 0.130 0.000 0.990 255 T CB 1.052 69.938 68.868 0.030 0.000 1.023 255 T HN 1.206 nan 8.240 nan 0.000 0.447 256 C N 4.151 123.599 119.300 0.248 0.000 2.629 256 C HA 0.296 4.753 4.460 -0.005 0.000 0.410 256 C C 2.284 177.377 174.990 0.173 0.000 1.339 256 C CA 0.416 59.594 59.018 0.266 0.000 1.810 256 C CB -0.916 27.008 27.740 0.306 0.000 2.549 256 C HN 1.083 nan 8.230 nan 0.000 0.589 257 T N 2.816 117.496 114.554 0.209 0.000 3.007 257 T HA -0.084 4.263 4.350 -0.005 0.000 0.270 257 T C 1.290 176.062 174.700 0.121 0.000 1.107 257 T CA 1.649 63.878 62.100 0.215 0.000 1.118 257 T CB -0.200 68.933 68.868 0.442 0.000 0.889 257 T HN 0.628 nan 8.240 nan 0.000 0.506 258 V N 1.114 121.084 119.914 0.094 0.000 2.521 258 V HA 0.049 4.167 4.120 -0.005 0.000 0.239 258 V C 2.840 178.954 176.094 0.033 0.000 1.053 258 V CA 0.957 63.279 62.300 0.036 0.000 1.073 258 V CB -0.023 31.818 31.823 0.030 0.000 0.746 258 V HN 0.846 nan 8.190 nan 0.000 0.476 259 C N -0.649 118.682 119.300 0.051 0.000 2.974 259 C HA 0.317 4.774 4.460 -0.005 0.000 0.282 259 C C 0.895 175.895 174.990 0.016 0.000 1.292 259 C CA -0.722 58.315 59.018 0.032 0.000 1.710 259 C CB -0.540 27.224 27.740 0.040 0.000 2.036 259 C HN 0.623 nan 8.230 nan 0.000 0.629 260 Q N 0.384 120.199 119.800 0.026 0.000 2.468 260 Q HA -0.213 4.125 4.340 -0.005 0.000 0.289 260 Q C -0.269 175.701 176.000 -0.050 0.000 1.299 260 Q CA 1.264 57.067 55.803 -0.001 0.000 0.838 260 Q CB -1.717 27.015 28.738 -0.010 0.000 1.195 260 Q HN 0.822 nan 8.270 nan 0.000 0.456 261 R N 1.641 122.098 120.500 -0.070 0.000 2.254 261 R HA 0.348 4.686 4.340 -0.005 0.000 0.318 261 R C -1.993 174.018 176.300 -0.480 0.000 1.031 261 R CA -1.504 54.442 56.100 -0.257 0.000 0.905 261 R CB 0.980 31.131 30.300 -0.248 0.000 1.050 261 R HN -0.005 nan 8.270 nan 0.000 0.456 262 P HA 0.264 nan 4.420 nan 0.000 0.286 262 P C -1.119 175.800 177.300 -0.635 0.000 1.261 262 P CA -0.180 62.691 63.100 -0.382 0.000 0.821 262 P CB 0.874 32.460 31.700 -0.189 0.000 1.013 263 F N 1.393 121.376 119.950 0.056 0.000 2.588 263 F HA 0.474 4.998 4.527 -0.005 0.000 0.310 263 F C -2.206 173.638 175.800 0.073 0.000 1.082 263 F CA -2.422 55.617 58.000 0.065 0.000 0.929 263 F CB 1.517 40.565 39.000 0.081 0.000 1.254 263 F HN 0.121 nan 8.300 nan 0.000 0.455 264 P HA 0.174 nan 4.420 nan 0.000 0.272 264 P C 0.723 178.152 177.300 0.215 0.000 1.230 264 P CA 0.050 63.258 63.100 0.180 0.000 0.788 264 P CB 0.840 32.622 31.700 0.137 0.000 0.949 265 G N 1.878 110.787 108.800 0.182 0.000 2.442 265 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.219 265 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.219 265 G C 1.069 176.138 174.900 0.281 0.000 1.141 265 G CA 0.440 45.680 45.100 0.233 0.000 0.763 265 G HN 0.664 nan 8.290 nan 0.000 0.554 266 E N 0.960 121.275 120.200 0.193 0.000 2.409 266 E HA -0.088 4.259 4.350 -0.005 0.000 0.198 266 E C 1.044 177.729 176.600 0.143 0.000 1.024 266 E CA 1.065 57.573 56.400 0.181 0.000 0.861 266 E CB -0.303 29.468 29.700 0.118 0.000 0.788 266 E HN 0.259 nan 8.360 nan 0.000 0.521 267 D N 1.387 121.871 120.400 0.139 0.000 2.312 267 D HA -0.038 4.600 4.640 -0.005 0.000 0.211 267 D C 1.867 178.175 176.300 0.014 0.000 0.964 267 D CA 0.938 54.980 54.000 0.070 0.000 0.877 267 D CB 0.015 40.859 40.800 0.073 0.000 0.924 267 D HN 0.583 nan 8.370 nan 0.000 0.515 268 I N -3.193 117.422 120.570 0.075 0.000 4.154 268 I HA 0.301 4.468 4.170 -0.005 0.000 0.334 268 I C 1.823 177.928 176.117 -0.020 0.000 1.371 268 I CA -0.451 60.860 61.300 0.017 0.000 1.110 268 I CB 0.366 38.411 38.000 0.075 0.000 1.085 268 I HN -0.251 nan 8.210 nan 0.000 0.398 269 R N 2.260 122.780 120.500 0.034 0.000 2.080 269 R HA -0.166 4.171 4.340 -0.005 0.000 0.236 269 R C 2.363 178.601 176.300 -0.104 0.000 1.137 269 R CA 2.280 58.350 56.100 -0.050 0.000 0.943 269 R CB -0.317 30.053 30.300 0.116 0.000 0.846 269 R HN 0.526 nan 8.270 nan 0.000 0.431 270 A N 1.312 124.098 122.820 -0.058 0.000 1.892 270 A HA -0.252 4.066 4.320 -0.005 0.000 0.218 270 A C 1.784 179.307 177.584 -0.102 0.000 1.188 270 A CA 2.143 54.140 52.037 -0.068 0.000 0.631 270 A CB -0.815 18.155 19.000 -0.050 0.000 0.822 270 A HN 0.458 nan 8.150 nan 0.000 0.447 271 D N -0.419 119.909 120.400 -0.120 0.000 2.092 271 D HA -0.124 4.513 4.640 -0.005 0.000 0.193 271 D C 2.104 178.289 176.300 -0.192 0.000 0.994 271 D CA 1.686 55.591 54.000 -0.158 0.000 0.828 271 D CB -0.516 40.174 40.800 -0.183 0.000 0.963 271 D HN 0.226 nan 8.370 nan 0.000 0.450 272 V N 1.032 120.812 119.914 -0.225 0.000 2.358 272 V HA -0.226 3.891 4.120 -0.005 0.000 0.246 272 V C 2.384 178.359 176.094 -0.198 0.000 1.047 272 V CA 1.149 63.304 62.300 -0.243 0.000 1.035 272 V CB -0.332 31.242 31.823 -0.415 0.000 0.658 272 V HN 0.193 nan 8.190 nan 0.000 0.452 273 M N 0.211 119.699 119.600 -0.188 0.000 2.229 273 M HA -0.007 4.470 4.480 -0.005 0.000 0.264 273 M C 2.103 178.350 176.300 -0.088 0.000 1.063 273 M CA 1.842 57.068 55.300 -0.123 0.000 1.114 273 M CB -1.447 31.096 32.600 -0.094 0.000 1.387 273 M HN 0.386 nan 8.290 nan 0.000 0.420 274 A N -0.377 122.388 122.820 -0.092 0.000 2.278 274 A HA 0.057 4.375 4.320 -0.005 0.000 0.212 274 A C 0.081 177.621 177.584 -0.074 0.000 1.213 274 A CA 0.223 52.216 52.037 -0.074 0.000 0.840 274 A CB -0.444 18.513 19.000 -0.072 0.000 0.866 274 A HN 0.548 nan 8.150 nan 0.000 0.489 275 D N -0.816 119.534 120.400 -0.082 0.000 2.870 275 D HA -0.150 4.487 4.640 -0.005 0.000 0.228 275 D C -0.053 176.187 176.300 -0.101 0.000 1.147 275 D CA 1.088 55.047 54.000 -0.068 0.000 0.757 275 D CB -1.348 39.437 40.800 -0.026 0.000 1.091 275 D HN 0.669 nan 8.370 nan 0.000 0.429 276 R N -0.174 120.236 120.500 -0.149 0.000 2.532 276 R HA 0.572 4.910 4.340 -0.005 0.000 0.295 276 R C 0.154 176.271 176.300 -0.305 0.000 0.968 276 R CA -0.921 55.072 56.100 -0.178 0.000 0.916 276 R CB 1.749 31.961 30.300 -0.148 0.000 1.124 276 R HN -0.152 nan 8.270 nan 0.000 0.463 277 V N 4.642 124.356 119.914 -0.334 0.000 2.529 277 V HA 0.087 4.204 4.120 -0.005 0.000 0.292 277 V C -1.868 173.976 176.094 -0.417 0.000 1.028 277 V CA -1.258 60.717 62.300 -0.542 0.000 1.074 277 V CB 0.489 32.103 31.823 -0.348 0.000 0.958 277 V HN 0.652 nan 8.190 nan 0.000 0.481 278 P HA 0.293 nan 4.420 nan 0.000 0.276 278 P C -0.466 176.754 177.300 -0.134 0.000 1.243 278 P CA -0.126 62.827 63.100 -0.245 0.000 0.768 278 P CB 0.546 32.150 31.700 -0.159 0.000 0.856 279 R N 1.904 122.332 120.500 -0.120 0.000 2.664 279 R HA 0.363 4.700 4.340 -0.005 0.000 0.286 279 R C -0.298 175.950 176.300 -0.086 0.000 0.967 279 R CA -0.763 55.296 56.100 -0.069 0.000 0.933 279 R CB 1.690 31.949 30.300 -0.068 0.000 1.146 279 R HN 0.508 nan 8.270 nan 0.000 0.468 280 C N 3.721 123.009 119.300 -0.020 0.000 2.648 280 C HA 0.194 4.651 4.460 -0.005 0.000 0.419 280 C C -1.041 173.942 174.990 -0.011 0.000 1.352 280 C CA -1.418 57.600 59.018 0.000 0.000 1.816 280 C CB -0.043 27.784 27.740 0.145 0.000 2.598 280 C HN 0.564 nan 8.230 nan 0.000 0.598 281 P HA -0.018 nan 4.420 nan 0.000 0.229 281 P C 1.172 178.505 177.300 0.055 0.000 1.160 281 P CA 0.859 63.957 63.100 -0.004 0.000 0.777 281 P CB 0.110 31.802 31.700 -0.013 0.000 0.814 282 V N -0.499 119.481 119.914 0.110 0.000 2.581 282 V HA -0.063 4.054 4.120 -0.005 0.000 0.240 282 V C 2.216 178.349 176.094 0.065 0.000 1.054 282 V CA 1.809 64.164 62.300 0.092 0.000 1.076 282 V CB -0.577 31.314 31.823 0.112 0.000 0.748 282 V HN 0.263 nan 8.190 nan 0.000 0.474 283 C N -0.662 118.682 119.300 0.074 0.000 3.336 283 C HA 0.356 4.813 4.460 -0.005 0.000 0.291 283 C C 1.863 176.876 174.990 0.037 0.000 1.363 283 C CA 0.381 59.428 59.018 0.049 0.000 1.737 283 C CB -0.522 27.250 27.740 0.052 0.000 2.274 283 C HN 0.827 nan 8.230 nan 0.000 0.663 284 T N -2.330 112.245 114.554 0.035 0.000 8.089 284 T HA -0.147 4.200 4.350 -0.005 0.000 0.315 284 T C 0.714 175.431 174.700 0.028 0.000 2.025 284 T CA 1.402 63.512 62.100 0.017 0.000 3.021 284 T CB -2.749 66.121 68.868 0.002 0.000 2.356 284 T HN 1.839 nan 8.240 nan 0.000 1.220 285 G N 0.146 108.979 108.800 0.055 0.000 2.664 285 G HA2 0.452 4.410 3.960 -0.005 0.000 0.242 285 G HA3 0.452 4.410 3.960 -0.005 0.000 0.242 285 G C 0.104 175.066 174.900 0.104 0.000 1.225 285 G CA -0.109 45.038 45.100 0.078 0.000 0.849 285 G HN 0.942 nan 8.290 nan 0.000 0.581 286 V N 0.783 120.788 119.914 0.152 0.000 2.470 286 V HA 0.080 4.198 4.120 -0.005 0.000 0.276 286 V C 0.555 176.819 176.094 0.284 0.000 1.040 286 V CA -0.331 62.086 62.300 0.194 0.000 1.008 286 V CB 1.140 33.107 31.823 0.239 0.000 0.990 286 V HN 0.422 nan 8.190 nan 0.000 0.477 287 V N 6.502 126.564 119.914 0.247 0.000 2.455 287 V HA 0.249 4.366 4.120 -0.005 0.000 0.273 287 V C 0.311 176.667 176.094 0.437 0.000 1.045 287 V CA -0.290 62.190 62.300 0.299 0.000 0.976 287 V CB 1.045 32.985 31.823 0.194 0.000 0.993 287 V HN 0.858 nan 8.190 nan 0.000 0.475 288 K N 6.998 127.595 120.400 0.329 0.000 2.221 288 K HA 0.522 4.839 4.320 -0.005 0.000 0.258 288 K C -2.745 173.940 176.600 0.141 0.000 0.944 288 K CA -2.124 54.287 56.287 0.207 0.000 0.823 288 K CB 1.976 34.337 32.500 -0.232 0.000 1.113 288 K HN 0.316 nan 8.250 nan 0.000 0.431 289 P HA -0.020 nan 4.420 nan 0.000 0.267 289 P C -0.998 176.287 177.300 -0.025 0.000 1.200 289 P CA -0.006 63.224 63.100 0.216 0.000 0.772 289 P CB 0.423 32.385 31.700 0.437 0.000 0.855 290 D N 2.765 123.141 120.400 -0.039 0.000 2.885 290 D HA 0.068 4.705 4.640 -0.005 0.000 0.234 290 D C 0.225 176.427 176.300 -0.163 0.000 1.129 290 D CA 0.504 54.440 54.000 -0.106 0.000 0.991 290 D CB -0.390 40.377 40.800 -0.056 0.000 1.137 290 D HN 0.100 nan 8.370 nan 0.000 0.459 291 I N 0.936 121.390 120.570 -0.193 0.000 2.440 291 I HA 0.107 4.274 4.170 -0.005 0.000 0.294 291 I C 0.700 176.755 176.117 -0.103 0.000 0.995 291 I CA -0.869 60.336 61.300 -0.159 0.000 1.306 291 I CB 1.551 39.542 38.000 -0.015 0.000 1.407 291 I HN -0.220 nan 8.210 nan 0.000 0.501 292 V N 6.835 126.672 119.914 -0.128 0.000 2.439 292 V HA 0.088 4.206 4.120 -0.005 0.000 0.271 292 V C 0.344 176.383 176.094 -0.091 0.000 1.040 292 V CA -0.073 62.143 62.300 -0.140 0.000 1.002 292 V CB -0.193 31.510 31.823 -0.200 0.000 1.000 292 V HN 0.308 nan 8.190 nan 0.000 0.477 293 F N 3.830 123.563 119.950 -0.363 0.000 2.362 293 F HA 0.526 5.050 4.527 -0.005 0.000 0.311 293 F C 0.509 176.094 175.800 -0.358 0.000 1.161 293 F CA -1.685 56.102 58.000 -0.355 0.000 1.085 293 F CB 0.177 39.032 39.000 -0.242 0.000 1.311 293 F HN 0.281 nan 8.300 nan 0.000 0.524 294 F N 0.743 120.749 119.950 0.093 0.000 2.607 294 F HA 0.321 4.845 4.527 -0.005 0.000 0.374 294 F C 1.404 177.237 175.800 0.054 0.000 1.104 294 F CA 0.953 58.974 58.000 0.036 0.000 1.296 294 F CB -0.460 38.566 39.000 0.044 0.000 1.085 294 F HN 0.638 nan 8.300 nan 0.000 0.584 295 G N 1.489 110.424 108.800 0.225 0.000 2.189 295 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.267 295 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.267 295 G C 0.229 175.172 174.900 0.072 0.000 0.975 295 G CA 0.132 45.312 45.100 0.133 0.000 0.644 295 G HN 0.609 nan 8.290 nan 0.000 0.537 296 E N 1.420 121.641 120.200 0.036 0.000 2.319 296 E HA 0.411 4.758 4.350 -0.005 0.000 0.268 296 E C -1.813 174.776 176.600 -0.020 0.000 1.050 296 E CA -1.410 54.988 56.400 -0.003 0.000 0.878 296 E CB 1.055 30.730 29.700 -0.041 0.000 1.066 296 E HN 0.276 nan 8.360 nan 0.000 0.406 297 P HA 0.106 nan 4.420 nan 0.000 0.274 297 P C -0.628 176.649 177.300 -0.038 0.000 1.231 297 P CA -0.537 62.556 63.100 -0.010 0.000 0.790 297 P CB 0.630 32.341 31.700 0.018 0.000 0.951 298 L N 3.395 124.575 121.223 -0.071 0.000 2.482 298 L HA 0.208 4.545 4.340 -0.005 0.000 0.273 298 L C -1.445 175.434 176.870 0.014 0.000 1.228 298 L CA -1.411 53.370 54.840 -0.098 0.000 0.827 298 L CB -1.679 40.165 42.059 -0.359 0.000 1.099 298 L HN 0.406 nan 8.230 nan 0.000 0.494 299 P HA -0.011 nan 4.420 nan 0.000 0.271 299 P C 0.115 177.500 177.300 0.142 0.000 1.233 299 P CA -0.324 62.818 63.100 0.070 0.000 0.789 299 P CB 0.550 32.280 31.700 0.051 0.000 0.951 300 Q N 1.415 121.278 119.800 0.105 0.000 2.084 300 Q HA -0.169 4.168 4.340 -0.005 0.000 0.202 300 Q C 2.153 178.238 176.000 0.142 0.000 0.978 300 Q CA 1.765 57.639 55.803 0.118 0.000 0.844 300 Q CB -0.336 28.442 28.738 0.068 0.000 0.898 300 Q HN 0.294 nan 8.270 nan 0.000 0.426 301 R N -0.845 119.726 120.500 0.118 0.000 2.261 301 R HA -0.162 4.175 4.340 -0.005 0.000 0.236 301 R C 1.782 178.194 176.300 0.187 0.000 1.141 301 R CA 1.049 57.210 56.100 0.103 0.000 1.001 301 R CB -0.458 29.872 30.300 0.051 0.000 0.866 301 R HN 0.315 nan 8.270 nan 0.000 0.468 302 F N 1.138 121.163 119.950 0.125 0.000 2.333 302 F HA -0.114 4.411 4.527 -0.005 0.000 0.300 302 F C 1.540 177.558 175.800 0.363 0.000 1.083 302 F CA 1.064 59.211 58.000 0.246 0.000 1.395 302 F CB -0.004 39.123 39.000 0.212 0.000 1.056 302 F HN -0.051 nan 8.300 nan 0.000 0.529 303 L N -0.329 121.000 121.223 0.176 0.000 2.362 303 L HA -0.202 4.136 4.340 -0.005 0.000 0.219 303 L C 2.208 178.992 176.870 -0.143 0.000 1.134 303 L CA 0.520 55.352 54.840 -0.013 0.000 0.807 303 L CB -0.696 41.372 42.059 0.014 0.000 0.927 303 L HN 0.204 nan 8.230 nan 0.000 0.447 304 L N -0.184 121.033 121.223 -0.009 0.000 2.351 304 L HA -0.250 4.087 4.340 -0.005 0.000 0.220 304 L C 2.499 179.419 176.870 0.083 0.000 1.127 304 L CA 1.218 56.077 54.840 0.031 0.000 0.786 304 L CB -0.887 41.222 42.059 0.083 0.000 0.914 304 L HN 0.547 nan 8.230 nan 0.000 0.443 305 H N -2.539 116.534 119.070 0.004 0.000 2.518 305 H HA -0.059 4.494 4.556 -0.005 0.000 0.289 305 H C 1.878 177.211 175.328 0.008 0.000 1.051 305 H CA 0.999 57.050 56.048 0.005 0.000 1.280 305 H CB -0.577 28.833 29.762 -0.587 0.000 1.380 305 H HN 0.092 nan 8.280 nan 0.000 0.566 306 V N 0.538 120.151 119.914 -0.502 0.000 2.379 306 V HA -0.177 3.940 4.120 -0.005 0.000 0.245 306 V C 2.404 178.434 176.094 -0.107 0.000 1.044 306 V CA 1.332 63.418 62.300 -0.357 0.000 1.036 306 V CB -0.206 31.382 31.823 -0.392 0.000 0.664 306 V HN 0.428 nan 8.190 nan 0.000 0.453 307 V N -0.105 119.771 119.914 -0.063 0.000 2.407 307 V HA -0.140 3.978 4.120 -0.005 0.000 0.245 307 V C 2.216 178.330 176.094 0.033 0.000 1.041 307 V CA 1.747 64.040 62.300 -0.011 0.000 1.040 307 V CB -0.627 31.190 31.823 -0.010 0.000 0.671 307 V HN 0.464 nan 8.190 nan 0.000 0.455 308 D N -0.049 120.404 120.400 0.090 0.000 2.144 308 D HA -0.110 4.528 4.640 -0.005 0.000 0.200 308 D C 1.941 178.233 176.300 -0.012 0.000 0.978 308 D CA 1.403 55.452 54.000 0.081 0.000 0.833 308 D CB -0.201 40.723 40.800 0.206 0.000 0.961 308 D HN 0.428 nan 8.370 nan 0.000 0.470 309 F N -0.044 119.874 119.950 -0.054 0.000 2.335 309 F HA 0.081 4.606 4.527 -0.003 0.000 0.296 309 F C -0.745 175.024 175.800 -0.051 0.000 1.091 309 F CA 0.182 58.137 58.000 -0.075 0.000 1.399 309 F CB -1.062 37.871 39.000 -0.112 0.000 1.067 309 F HN 0.035 nan 8.300 nan 0.000 0.520 310 P HA -0.111 nan 4.420 nan 0.000 0.229 310 P C 1.624 178.928 177.300 0.007 0.000 1.160 310 P CA 1.259 64.385 63.100 0.044 0.000 0.777 310 P CB -0.075 31.643 31.700 0.029 0.000 0.814 311 M N -1.525 118.069 119.600 -0.010 0.000 2.495 311 M HA 0.228 4.705 4.480 -0.005 0.000 0.237 311 M C 0.263 176.533 176.300 -0.051 0.000 1.131 311 M CA -0.144 55.140 55.300 -0.026 0.000 1.032 311 M CB 0.173 32.761 32.600 -0.021 0.000 1.513 311 M HN -0.215 nan 8.290 nan 0.000 0.488 312 A N 1.002 123.770 122.820 -0.086 0.000 2.354 312 A HA 0.253 4.570 4.320 -0.005 0.000 0.269 312 A C 0.196 177.737 177.584 -0.070 0.000 1.109 312 A CA -0.390 51.577 52.037 -0.117 0.000 0.800 312 A CB 0.174 19.035 19.000 -0.230 0.000 1.045 312 A HN 0.578 nan 8.150 nan 0.000 0.489 313 D N 0.581 120.948 120.400 -0.056 0.000 2.392 313 D HA 0.220 4.857 4.640 -0.005 0.000 0.206 313 D C -0.009 176.271 176.300 -0.033 0.000 1.046 313 D CA 0.103 54.083 54.000 -0.035 0.000 0.865 313 D CB 0.095 40.882 40.800 -0.021 0.000 0.969 313 D HN 0.295 nan 8.370 nan 0.000 0.509 314 L N 0.293 121.489 121.223 -0.044 0.000 2.431 314 L HA 0.578 4.915 4.340 -0.005 0.000 0.266 314 L C -2.083 174.753 176.870 -0.057 0.000 0.978 314 L CA -1.233 53.587 54.840 -0.035 0.000 0.822 314 L CB 2.243 44.295 42.059 -0.013 0.000 1.310 314 L HN -0.008 nan 8.230 nan 0.000 0.409 315 L N 5.039 126.235 121.223 -0.044 0.000 2.325 315 L HA 0.684 5.021 4.340 -0.005 0.000 0.281 315 L C -1.709 175.157 176.870 -0.007 0.000 1.004 315 L CA -0.363 54.445 54.840 -0.053 0.000 0.823 315 L CB 1.529 43.562 42.059 -0.043 0.000 1.236 315 L HN 0.690 nan 8.230 nan 0.000 0.415 316 L N 6.629 127.860 121.223 0.012 0.000 2.313 316 L HA 0.630 4.967 4.340 -0.005 0.000 0.283 316 L C -0.969 175.944 176.870 0.071 0.000 1.013 316 L CA -0.116 54.754 54.840 0.051 0.000 0.816 316 L CB 1.253 43.363 42.059 0.085 0.000 1.236 316 L HN 0.547 nan 8.230 nan 0.000 0.419 317 I N 6.466 127.073 120.570 0.062 0.000 2.418 317 I HA 0.430 4.598 4.170 -0.005 0.000 0.287 317 I C -1.003 175.147 176.117 0.056 0.000 1.008 317 I CA -0.551 60.794 61.300 0.075 0.000 1.104 317 I CB 1.633 39.667 38.000 0.056 0.000 1.264 317 I HN 0.421 nan 8.210 nan 0.000 0.438 318 L N 5.220 126.482 121.223 0.065 0.000 2.439 318 L HA 0.505 4.842 4.340 -0.005 0.000 0.270 318 L C 0.578 177.459 176.870 0.020 0.000 0.972 318 L CA -0.525 54.337 54.840 0.036 0.000 0.836 318 L CB 2.011 44.099 42.059 0.049 0.000 1.255 318 L HN 0.888 nan 8.230 nan 0.000 0.404 319 G N 1.413 110.215 108.800 0.003 0.000 2.295 319 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.287 319 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.287 319 G C -0.018 174.881 174.900 -0.003 0.000 1.055 319 G CA 0.794 45.890 45.100 -0.006 0.000 0.922 319 G HN 0.724 nan 8.290 nan 0.000 0.503 320 T N -2.282 112.275 114.554 0.004 0.000 2.883 320 T HA 0.724 5.071 4.350 -0.005 0.000 0.296 320 T C 1.158 175.859 174.700 0.001 0.000 1.117 320 T CA 0.761 62.864 62.100 0.005 0.000 1.006 320 T CB 1.547 70.428 68.868 0.021 0.000 1.191 320 T HN 1.131 nan 8.240 nan 0.000 0.508 321 S N 1.930 117.633 115.700 0.004 0.000 2.559 321 S HA 0.275 4.742 4.470 -0.005 0.000 0.226 321 S C 0.795 175.395 174.600 -0.000 0.000 1.000 321 S CA -0.299 57.897 58.200 -0.006 0.000 0.948 321 S CB -0.785 62.418 63.200 0.005 0.000 0.870 321 S HN 0.911 nan 8.310 nan 0.000 0.497 322 L N 1.976 123.219 121.223 0.034 0.000 3.713 322 L HA -0.195 4.143 4.340 -0.005 0.000 0.499 322 L C 0.669 177.585 176.870 0.077 0.000 1.281 322 L CA 1.045 55.924 54.840 0.065 0.000 0.796 322 L CB -1.753 40.305 42.059 -0.001 0.000 1.535 322 L HN 0.738 nan 8.230 nan 0.000 0.851 323 E N -1.290 118.965 120.200 0.092 0.000 2.693 323 E HA 0.379 4.727 4.350 -0.005 0.000 0.214 323 E C -0.177 176.492 176.600 0.115 0.000 0.990 323 E CA -0.297 56.165 56.400 0.104 0.000 1.047 323 E CB 0.895 30.645 29.700 0.082 0.000 1.039 323 E HN 0.275 nan 8.360 nan 0.000 0.475 324 V N 1.372 121.368 119.914 0.136 0.000 2.488 324 V HA 0.316 4.433 4.120 -0.005 0.000 0.293 324 V C -0.592 175.606 176.094 0.174 0.000 1.027 324 V CA -0.932 61.459 62.300 0.153 0.000 0.862 324 V CB 1.424 33.344 31.823 0.162 0.000 1.008 324 V HN 0.072 nan 8.190 nan 0.000 0.428 325 E N 5.950 126.231 120.200 0.135 0.000 2.318 325 E HA 0.496 4.843 4.350 -0.005 0.000 0.265 325 E C -1.615 175.027 176.600 0.072 0.000 1.069 325 E CA -1.763 54.704 56.400 0.111 0.000 0.893 325 E CB 1.197 30.947 29.700 0.084 0.000 1.076 325 E HN 0.470 nan 8.360 nan 0.000 0.414 326 P HA 0.060 nan 4.420 nan 0.000 0.262 326 P C 0.724 178.077 177.300 0.088 0.000 1.304 326 P CA 0.072 63.205 63.100 0.055 0.000 0.859 326 P CB 0.090 31.826 31.700 0.060 0.000 1.310 327 F N 2.120 122.052 119.950 -0.031 0.000 2.171 327 F HA -0.168 4.355 4.527 -0.005 0.000 0.300 327 F C 2.284 178.079 175.800 -0.009 0.000 1.090 327 F CA 1.524 59.528 58.000 0.008 0.000 1.293 327 F CB -0.338 38.647 39.000 -0.025 0.000 1.013 327 F HN -0.015 nan 8.300 nan 0.000 0.486 328 A N 0.146 123.115 122.820 0.248 0.000 1.859 328 A HA -0.294 4.023 4.320 -0.005 0.000 0.217 328 A C 2.261 179.856 177.584 0.018 0.000 1.198 328 A CA 2.604 54.734 52.037 0.154 0.000 0.629 328 A CB -1.521 17.567 19.000 0.147 0.000 0.830 328 A HN 0.484 nan 8.150 nan 0.000 0.446 329 S N 0.243 115.944 115.700 0.001 0.000 2.547 329 S HA 0.021 4.488 4.470 -0.005 0.000 0.235 329 S C 1.583 176.090 174.600 -0.154 0.000 0.980 329 S CA 0.981 59.163 58.200 -0.029 0.000 0.941 329 S CB -0.638 62.566 63.200 0.008 0.000 0.763 329 S HN 0.452 nan 8.310 nan 0.000 0.532 330 L N 2.176 123.206 121.223 -0.321 0.000 2.081 330 L HA -0.159 4.178 4.340 -0.005 0.000 0.212 330 L C 3.124 179.768 176.870 -0.377 0.000 1.080 330 L CA 1.772 56.239 54.840 -0.621 0.000 0.754 330 L CB -1.634 39.797 42.059 -1.046 0.000 0.893 330 L HN 0.616 nan 8.230 nan 0.000 0.433 331 T N -3.482 110.975 114.554 -0.161 0.000 2.969 331 T HA -0.185 4.163 4.350 -0.005 0.000 0.271 331 T C 1.456 176.161 174.700 0.009 0.000 1.127 331 T CA 1.154 63.244 62.100 -0.018 0.000 1.102 331 T CB -0.159 68.701 68.868 -0.014 0.000 0.855 331 T HN 0.345 nan 8.240 nan 0.000 0.536 332 E N 0.479 120.662 120.200 -0.028 0.000 2.452 332 E HA 0.335 4.682 4.350 -0.005 0.000 0.197 332 E C 1.941 178.544 176.600 0.004 0.000 1.022 332 E CA 0.593 56.999 56.400 0.010 0.000 0.890 332 E CB 0.182 29.899 29.700 0.028 0.000 0.918 332 E HN 0.699 nan 8.360 nan 0.000 0.496 333 A N 1.421 124.223 122.820 -0.029 0.000 2.302 333 A HA 0.121 4.438 4.320 -0.005 0.000 0.219 333 A C 1.094 178.759 177.584 0.134 0.000 1.243 333 A CA -0.106 51.934 52.037 0.006 0.000 0.856 333 A CB -0.357 18.563 19.000 -0.134 0.000 0.893 333 A HN 0.054 nan 8.150 nan 0.000 0.491 334 V N -2.700 117.301 119.914 0.145 0.000 2.644 334 V HA 0.489 4.606 4.120 -0.005 0.000 0.295 334 V C 0.185 176.311 176.094 0.052 0.000 1.053 334 V CA -1.414 60.949 62.300 0.106 0.000 0.987 334 V CB 0.657 32.524 31.823 0.073 0.000 1.006 334 V HN 0.409 nan 8.190 nan 0.000 0.472 335 R N 2.289 122.809 120.500 0.033 0.000 2.619 335 R HA 0.011 4.348 4.340 -0.005 0.000 0.268 335 R C 1.652 177.961 176.300 0.015 0.000 0.990 335 R CA 0.709 56.821 56.100 0.018 0.000 1.092 335 R CB 0.227 30.533 30.300 0.010 0.000 0.935 335 R HN 0.972 nan 8.270 nan 0.000 0.415 336 S N 1.066 116.773 115.700 0.012 0.000 2.440 336 S HA -0.126 4.341 4.470 -0.005 0.000 0.238 336 S C 1.381 175.985 174.600 0.007 0.000 1.010 336 S CA 1.711 59.918 58.200 0.010 0.000 0.972 336 S CB 0.013 63.218 63.200 0.007 0.000 0.774 336 S HN 0.747 nan 8.310 nan 0.000 0.501 337 S N 0.113 115.816 115.700 0.004 0.000 2.605 337 S HA 0.261 4.728 4.470 -0.005 0.000 0.217 337 S C 0.204 174.803 174.600 -0.001 0.000 0.958 337 S CA -0.430 57.771 58.200 0.001 0.000 0.919 337 S CB 0.140 63.340 63.200 -0.000 0.000 0.780 337 S HN 0.178 nan 8.310 nan 0.000 0.507 338 V N 4.390 124.305 119.914 0.000 0.000 2.408 338 V HA 0.318 4.435 4.120 -0.005 0.000 0.267 338 V C -2.377 173.715 176.094 -0.004 0.000 1.047 338 V CA -1.967 60.330 62.300 -0.005 0.000 0.937 338 V CB 0.485 32.303 31.823 -0.009 0.000 0.999 338 V HN 0.205 nan 8.190 nan 0.000 0.472 339 P HA 0.241 nan 4.420 nan 0.000 0.268 339 P C -0.562 176.734 177.300 -0.007 0.000 1.204 339 P CA -0.054 63.042 63.100 -0.007 0.000 0.768 339 P CB 0.407 32.102 31.700 -0.009 0.000 0.842 340 R N 2.539 123.037 120.500 -0.004 0.000 2.337 340 R HA 0.463 4.801 4.340 -0.005 0.000 0.319 340 R C -0.770 175.526 176.300 -0.007 0.000 0.954 340 R CA -1.009 55.089 56.100 -0.002 0.000 0.840 340 R CB 0.945 31.247 30.300 0.003 0.000 1.164 340 R HN 0.353 nan 8.270 nan 0.000 0.472 341 L N 4.569 125.789 121.223 -0.004 0.000 2.272 341 L HA 0.415 4.752 4.340 -0.005 0.000 0.289 341 L C -1.270 175.597 176.870 -0.005 0.000 1.032 341 L CA -0.757 54.078 54.840 -0.009 0.000 0.810 341 L CB 1.212 43.266 42.059 -0.009 0.000 1.205 341 L HN 0.509 nan 8.230 nan 0.000 0.422 342 L N 6.870 128.083 121.223 -0.017 0.000 2.287 342 L HA 0.609 4.946 4.340 -0.005 0.000 0.287 342 L C -0.991 175.863 176.870 -0.027 0.000 1.022 342 L CA 0.001 54.830 54.840 -0.018 0.000 0.814 342 L CB 1.044 43.084 42.059 -0.030 0.000 1.217 342 L HN 0.592 nan 8.230 nan 0.000 0.420 343 I N 5.567 126.123 120.570 -0.023 0.000 2.390 343 I HA 0.495 4.662 4.170 -0.005 0.000 0.283 343 I C -0.517 175.584 176.117 -0.027 0.000 1.016 343 I CA -0.325 60.952 61.300 -0.039 0.000 1.151 343 I CB 1.107 39.069 38.000 -0.064 0.000 1.293 343 I HN 0.679 nan 8.210 nan 0.000 0.458 344 N N 3.397 122.082 118.700 -0.026 0.000 2.961 344 N HA 0.304 5.041 4.740 -0.005 0.000 0.245 344 N C 0.375 175.875 175.510 -0.016 0.000 1.404 344 N CA -0.688 52.350 53.050 -0.019 0.000 0.880 344 N CB 1.474 39.948 38.487 -0.022 0.000 1.461 344 N HN 0.352 nan 8.380 nan 0.000 0.510 345 R N 0.480 120.972 120.500 -0.012 0.000 2.073 345 R HA 0.041 4.378 4.340 -0.005 0.000 0.234 345 R C -0.352 175.940 176.300 -0.013 0.000 1.134 345 R CA 2.133 58.228 56.100 -0.008 0.000 0.952 345 R CB -0.348 29.948 30.300 -0.007 0.000 0.850 345 R HN 0.788 nan 8.270 nan 0.000 0.433 346 D N -1.418 118.969 120.400 -0.023 0.000 2.592 346 D HA 0.128 4.766 4.640 -0.005 0.000 0.263 346 D C -0.643 175.627 176.300 -0.050 0.000 1.132 346 D CA -0.796 53.186 54.000 -0.030 0.000 0.996 346 D CB 0.784 41.569 40.800 -0.025 0.000 1.442 346 D HN 0.036 nan 8.370 nan 0.000 0.486 347 L N 0.839 122.027 121.223 -0.058 0.000 2.410 347 L HA 0.327 4.665 4.340 -0.005 0.000 0.273 347 L C -0.228 176.556 176.870 -0.142 0.000 1.152 347 L CA -0.061 54.724 54.840 -0.091 0.000 0.855 347 L CB 0.628 42.642 42.059 -0.076 0.000 1.129 347 L HN 0.435 nan 8.230 nan 0.000 0.463 348 V N 1.177 120.956 119.914 -0.225 0.000 3.264 348 V HA 0.876 4.994 4.120 -0.005 0.000 0.294 348 V C 0.057 175.806 176.094 -0.576 0.000 1.429 348 V CA -0.126 61.969 62.300 -0.342 0.000 1.053 348 V CB 0.801 32.507 31.823 -0.195 0.000 1.128 348 V HN 1.063 nan 8.190 nan 0.000 0.452 349 G N 2.167 110.414 108.800 -0.921 0.000 2.578 349 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.275 349 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.275 349 G C -1.051 173.030 174.900 -1.365 0.000 1.271 349 G CA 0.622 45.113 45.100 -1.015 0.000 0.941 349 G HN 1.005 nan 8.290 nan 0.000 0.564 350 P HA -0.127 nan 4.420 nan 0.000 0.218 350 P C 2.212 179.261 177.300 -0.418 0.000 1.154 350 P CA 2.030 64.900 63.100 -0.384 0.000 0.872 350 P CB -0.096 31.562 31.700 -0.070 0.000 0.790 351 L N -1.047 119.968 121.223 -0.347 0.000 2.201 351 L HA -0.055 4.282 4.340 -0.005 0.000 0.212 351 L C 2.627 179.355 176.870 -0.237 0.000 1.105 351 L CA 1.755 56.469 54.840 -0.210 0.000 0.775 351 L CB -1.582 40.390 42.059 -0.144 0.000 0.913 351 L HN -0.067 nan 8.230 nan 0.000 0.440 352 A N -0.633 121.935 122.820 -0.421 0.000 1.898 352 A HA -0.149 4.168 4.320 -0.005 0.000 0.214 352 A C 1.722 179.233 177.584 -0.121 0.000 1.183 352 A CA 1.410 53.276 52.037 -0.284 0.000 0.622 352 A CB -0.755 18.037 19.000 -0.346 0.000 0.824 352 A HN 0.645 nan 8.150 nan 0.000 0.444 353 W N -2.187 119.055 121.300 -0.097 0.000 3.127 353 W HA 0.436 5.095 4.660 -0.003 0.000 0.344 353 W C -0.059 176.377 176.519 -0.138 0.000 1.151 353 W CA -0.250 57.013 57.345 -0.137 0.000 1.765 353 W CB -0.887 28.457 29.460 -0.194 0.000 1.085 353 W HN 0.379 nan 8.180 nan 0.000 0.596 354 H N 0.609 119.797 119.070 0.198 0.000 2.535 354 H HA 0.298 4.851 4.556 -0.005 0.000 0.232 354 H C -2.426 172.934 175.328 0.054 0.000 1.405 354 H CA -2.116 54.017 56.048 0.142 0.000 1.224 354 H CB 0.216 30.072 29.762 0.157 0.000 1.763 354 H HN -0.326 nan 8.280 nan 0.000 0.529 355 P HA -0.055 nan 4.420 nan 0.000 0.261 355 P C -0.046 177.292 177.300 0.063 0.000 1.173 355 P CA 0.554 63.692 63.100 0.065 0.000 0.760 355 P CB 0.735 32.467 31.700 0.052 0.000 0.783 356 R N 1.357 121.882 120.500 0.040 0.000 2.720 356 R HA 0.365 4.702 4.340 -0.005 0.000 0.272 356 R C 1.087 177.398 176.300 0.018 0.000 0.991 356 R CA -0.579 55.538 56.100 0.029 0.000 1.010 356 R CB 0.918 31.233 30.300 0.025 0.000 1.141 356 R HN 0.418 nan 8.270 nan 0.000 0.494 357 S N 0.370 116.078 115.700 0.013 0.000 2.631 357 S HA 0.067 4.534 4.470 -0.005 0.000 0.217 357 S C 0.773 175.375 174.600 0.003 0.000 0.958 357 S CA -0.164 58.041 58.200 0.008 0.000 0.920 357 S CB 0.213 63.417 63.200 0.008 0.000 0.776 357 S HN 0.416 nan 8.310 nan 0.000 0.517 358 R N 1.467 121.968 120.500 0.003 0.000 2.466 358 R HA 0.348 4.685 4.340 -0.005 0.000 0.279 358 R C -0.983 175.315 176.300 -0.004 0.000 0.976 358 R CA -0.184 55.916 56.100 -0.001 0.000 1.081 358 R CB -0.570 29.730 30.300 -0.001 0.000 1.215 358 R HN 0.381 nan 8.270 nan 0.000 0.546 359 D N 0.487 120.885 120.400 -0.003 0.000 2.304 359 D HA 0.299 4.937 4.640 -0.005 0.000 0.247 359 D C -0.256 176.036 176.300 -0.013 0.000 1.089 359 D CA -0.080 53.915 54.000 -0.008 0.000 0.910 359 D CB 1.814 42.609 40.800 -0.008 0.000 1.199 359 D HN -0.276 nan 8.370 nan 0.000 0.426 360 V N 0.412 120.315 119.914 -0.018 0.000 2.851 360 V HA 0.716 4.833 4.120 -0.005 0.000 0.307 360 V C -0.771 175.306 176.094 -0.028 0.000 1.129 360 V CA -0.984 61.303 62.300 -0.023 0.000 0.932 360 V CB 1.969 33.777 31.823 -0.025 0.000 1.024 360 V HN 0.656 nan 8.190 nan 0.000 0.426 361 A N 3.056 125.858 122.820 -0.029 0.000 2.375 361 A HA 0.756 5.073 4.320 -0.005 0.000 0.291 361 A C -0.745 176.819 177.584 -0.033 0.000 1.160 361 A CA -0.570 51.447 52.037 -0.032 0.000 0.747 361 A CB 1.423 20.403 19.000 -0.032 0.000 1.170 361 A HN 0.767 nan 8.150 nan 0.000 0.458 362 Q N 2.744 122.519 119.800 -0.041 0.000 2.406 362 Q HA 0.543 4.881 4.340 -0.005 0.000 0.242 362 Q C -1.304 174.677 176.000 -0.032 0.000 1.036 362 Q CA 0.210 55.986 55.803 -0.046 0.000 0.904 362 Q CB 0.063 28.753 28.738 -0.081 0.000 1.244 362 Q HN 0.679 nan 8.270 nan 0.000 0.478 363 L N 3.488 124.703 121.223 -0.013 0.000 2.292 363 L HA 0.884 5.221 4.340 -0.005 0.000 0.284 363 L C 0.720 177.604 176.870 0.023 0.000 1.065 363 L CA -0.106 54.732 54.840 -0.003 0.000 0.806 363 L CB 1.211 43.266 42.059 -0.006 0.000 1.175 363 L HN 0.839 nan 8.230 nan 0.000 0.431 364 G N 2.321 111.136 108.800 0.026 0.000 2.339 364 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.275 364 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.275 364 G C -1.757 173.173 174.900 0.051 0.000 1.323 364 G CA -0.851 44.282 45.100 0.055 0.000 0.927 364 G HN 0.579 nan 8.290 nan 0.000 0.486 365 D N -0.475 119.973 120.400 0.080 0.000 2.424 365 D HA 0.364 5.001 4.640 -0.005 0.000 0.244 365 D C 1.704 178.031 176.300 0.045 0.000 1.134 365 D CA 0.390 54.427 54.000 0.060 0.000 0.881 365 D CB 1.526 42.369 40.800 0.072 0.000 1.191 365 D HN 0.381 nan 8.370 nan 0.000 0.445 366 V N 3.814 123.734 119.914 0.011 0.000 2.295 366 V HA -0.230 3.887 4.120 -0.005 0.000 0.246 366 V C 2.398 178.467 176.094 -0.042 0.000 1.049 366 V CA 1.400 63.687 62.300 -0.022 0.000 1.024 366 V CB -0.464 31.345 31.823 -0.023 0.000 0.648 366 V HN 0.615 nan 8.190 nan 0.000 0.447 367 V N 0.435 120.343 119.914 -0.009 0.000 2.392 367 V HA -0.326 3.791 4.120 -0.005 0.000 0.249 367 V C 2.449 178.536 176.094 -0.011 0.000 1.059 367 V CA 2.627 64.923 62.300 -0.006 0.000 1.051 367 V CB -0.944 30.898 31.823 0.032 0.000 0.658 367 V HN 0.853 nan 8.190 nan 0.000 0.455 368 H N 0.298 119.344 119.070 -0.041 0.000 2.462 368 H HA 0.048 4.601 4.556 -0.005 0.000 0.292 368 H C 2.090 177.375 175.328 -0.071 0.000 1.049 368 H CA 1.570 57.589 56.048 -0.047 0.000 1.334 368 H CB -0.371 29.371 29.762 -0.034 0.000 1.404 368 H HN 0.301 nan 8.280 nan 0.000 0.544 369 G N 0.185 108.765 108.800 -0.367 0.000 2.402 369 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.216 369 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.216 369 G C 1.726 176.408 174.900 -0.363 0.000 1.162 369 G CA 0.939 45.805 45.100 -0.389 0.000 0.777 369 G HN 0.373 nan 8.290 nan 0.000 0.539 370 V N 0.653 120.381 119.914 -0.310 0.000 2.358 370 V HA -0.133 3.984 4.120 -0.005 0.000 0.246 370 V C 2.655 178.510 176.094 -0.398 0.000 1.047 370 V CA 2.084 64.128 62.300 -0.426 0.000 1.035 370 V CB -0.428 31.190 31.823 -0.343 0.000 0.658 370 V HN 0.447 nan 8.190 nan 0.000 0.452 371 E N 0.183 120.231 120.200 -0.254 0.000 2.110 371 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 371 E C 2.363 178.848 176.600 -0.191 0.000 0.988 371 E CA 1.609 57.911 56.400 -0.164 0.000 0.804 371 E CB -0.158 29.505 29.700 -0.060 0.000 0.745 371 E HN 0.572 nan 8.360 nan 0.000 0.458 372 S N 0.957 116.489 115.700 -0.278 0.000 2.371 372 S HA -0.125 4.342 4.470 -0.005 0.000 0.224 372 S C 1.906 176.362 174.600 -0.240 0.000 1.029 372 S CA 0.564 58.621 58.200 -0.238 0.000 0.978 372 S CB -0.190 62.830 63.200 -0.299 0.000 0.833 372 S HN 0.133 nan 8.310 nan 0.000 0.466 373 L N 2.386 123.422 121.223 -0.312 0.000 2.017 373 L HA -0.036 4.302 4.340 -0.005 0.000 0.208 373 L C 2.230 178.884 176.870 -0.360 0.000 1.073 373 L CA 1.555 56.197 54.840 -0.329 0.000 0.745 373 L CB -0.906 40.920 42.059 -0.389 0.000 0.894 373 L HN 0.122 nan 8.230 nan 0.000 0.432 374 V N 0.020 119.707 119.914 -0.378 0.000 2.252 374 V HA -0.352 3.765 4.120 -0.005 0.000 0.249 374 V C 2.672 178.657 176.094 -0.182 0.000 1.056 374 V CA 2.083 64.235 62.300 -0.248 0.000 1.022 374 V CB -0.760 31.015 31.823 -0.080 0.000 0.641 374 V HN 0.616 nan 8.190 nan 0.000 0.445 375 E N 0.321 120.447 120.200 -0.124 0.000 2.058 375 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 375 E C 2.048 178.578 176.600 -0.116 0.000 0.997 375 E CA 1.741 58.093 56.400 -0.081 0.000 0.801 375 E CB -0.472 29.195 29.700 -0.054 0.000 0.746 375 E HN 0.554 nan 8.360 nan 0.000 0.450 376 L N 0.077 121.208 121.223 -0.154 0.000 2.079 376 L HA -0.175 4.162 4.340 -0.005 0.000 0.210 376 L C 2.479 179.227 176.870 -0.204 0.000 1.081 376 L CA 0.941 55.691 54.840 -0.150 0.000 0.752 376 L CB -0.390 41.578 42.059 -0.151 0.000 0.896 376 L HN 0.271 nan 8.230 nan 0.000 0.433 377 L N -0.280 120.730 121.223 -0.355 0.000 2.450 377 L HA -0.085 4.253 4.340 -0.005 0.000 0.224 377 L C 1.533 178.161 176.870 -0.404 0.000 1.149 377 L CA 0.792 55.285 54.840 -0.579 0.000 0.816 377 L CB -0.737 40.538 42.059 -1.307 0.000 0.932 377 L HN 0.581 nan 8.230 nan 0.000 0.449 378 G N -1.649 107.046 108.800 -0.176 0.000 2.143 378 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.248 378 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.248 378 G C 0.136 175.195 174.900 0.266 0.000 0.991 378 G CA 0.140 45.267 45.100 0.046 0.000 0.689 378 G HN 0.389 nan 8.290 nan 0.000 0.522 379 W N 0.395 121.722 121.300 0.046 0.000 3.220 379 W HA 0.313 4.974 4.660 0.002 0.000 0.328 379 W C 1.799 178.349 176.519 0.052 0.000 1.205 379 W CA 0.236 57.616 57.345 0.058 0.000 1.773 379 W CB -1.191 28.328 29.460 0.099 0.000 1.086 379 W HN 0.193 nan 8.180 nan 0.000 0.622 380 T N 1.188 115.880 114.554 0.229 0.000 2.565 380 T HA -0.254 4.093 4.350 -0.005 0.000 0.265 380 T C 1.615 176.392 174.700 0.128 0.000 1.082 380 T CA 2.271 64.460 62.100 0.149 0.000 1.173 380 T CB -0.111 68.808 68.868 0.084 0.000 0.864 380 T HN 0.026 nan 8.240 nan 0.000 0.425 381 E N 0.834 121.096 120.200 0.102 0.000 2.110 381 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 381 E C 2.154 178.789 176.600 0.059 0.000 0.988 381 E CA 0.912 57.353 56.400 0.068 0.000 0.804 381 E CB -0.382 29.349 29.700 0.053 0.000 0.745 381 E HN 0.651 nan 8.360 nan 0.000 0.458 382 E N -0.060 120.184 120.200 0.073 0.000 2.106 382 E HA -0.103 4.244 4.350 -0.005 0.000 0.192 382 E C 2.071 178.694 176.600 0.039 0.000 0.984 382 E CA 0.481 56.901 56.400 0.033 0.000 0.806 382 E CB 0.093 29.796 29.700 0.003 0.000 0.750 382 E HN 0.109 nan 8.360 nan 0.000 0.458 383 M N 0.367 120.030 119.600 0.105 0.000 2.067 383 M HA -0.172 4.305 4.480 -0.005 0.000 0.260 383 M C 2.303 178.642 176.300 0.065 0.000 1.069 383 M CA 1.563 56.937 55.300 0.124 0.000 1.117 383 M CB -0.512 32.220 32.600 0.221 0.000 1.334 383 M HN 0.093 nan 8.290 nan 0.000 0.407 384 R N -0.020 120.517 120.500 0.061 0.000 2.103 384 R HA -0.225 4.112 4.340 -0.005 0.000 0.242 384 R C 1.818 178.112 176.300 -0.009 0.000 1.142 384 R CA 2.083 58.199 56.100 0.027 0.000 0.960 384 R CB -0.653 29.667 30.300 0.033 0.000 0.858 384 R HN 0.490 nan 8.270 nan 0.000 0.439 385 D N 0.496 120.893 120.400 -0.006 0.000 2.117 385 D HA -0.153 4.485 4.640 -0.005 0.000 0.198 385 D C 1.882 178.149 176.300 -0.056 0.000 0.982 385 D CA 0.556 54.541 54.000 -0.024 0.000 0.828 385 D CB 0.045 40.837 40.800 -0.014 0.000 0.967 385 D HN 0.066 nan 8.370 nan 0.000 0.464 386 L N 0.080 121.267 121.223 -0.060 0.000 2.042 386 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 386 L C 2.154 178.881 176.870 -0.239 0.000 1.076 386 L CA 1.503 56.280 54.840 -0.104 0.000 0.749 386 L CB -0.466 41.557 42.059 -0.060 0.000 0.893 386 L HN 0.072 nan 8.230 nan 0.000 0.432 387 V N -0.664 119.091 119.914 -0.265 0.000 2.307 387 V HA -0.284 3.833 4.120 -0.005 0.000 0.245 387 V C 2.533 178.465 176.094 -0.270 0.000 1.045 387 V CA 1.905 63.937 62.300 -0.447 0.000 1.024 387 V CB -0.740 30.938 31.823 -0.242 0.000 0.651 387 V HN 0.532 nan 8.190 nan 0.000 0.449 388 Q N -0.174 119.545 119.800 -0.134 0.000 2.014 388 Q HA -0.288 4.049 4.340 -0.005 0.000 0.207 388 Q C 2.529 178.478 176.000 -0.085 0.000 0.993 388 Q CA 2.271 58.026 55.803 -0.080 0.000 0.850 388 Q CB -0.243 28.468 28.738 -0.046 0.000 0.916 388 Q HN 0.540 nan 8.270 nan 0.000 0.417 389 R N 0.147 120.593 120.500 -0.090 0.000 2.097 389 R HA -0.167 4.171 4.340 -0.005 0.000 0.236 389 R C 2.304 178.554 176.300 -0.085 0.000 1.135 389 R CA 1.606 57.664 56.100 -0.071 0.000 0.934 389 R CB -0.116 30.146 30.300 -0.062 0.000 0.846 389 R HN 0.246 nan 8.270 nan 0.000 0.431 390 E N -0.250 119.854 120.200 -0.160 0.000 2.047 390 E HA -0.131 4.217 4.350 -0.005 0.000 0.191 390 E C 1.951 178.522 176.600 -0.049 0.000 0.987 390 E CA 1.888 58.209 56.400 -0.131 0.000 0.799 390 E CB -0.351 29.193 29.700 -0.261 0.000 0.752 390 E HN 0.485 nan 8.360 nan 0.000 0.449 391 T N -1.911 112.580 114.554 -0.105 0.000 3.160 391 T HA 0.091 4.438 4.350 -0.005 0.000 0.257 391 T C 1.809 176.519 174.700 0.017 0.000 1.147 391 T CA 0.669 62.783 62.100 0.023 0.000 1.064 391 T CB -0.183 68.699 68.868 0.023 0.000 0.949 391 T HN 0.123 nan 8.240 nan 0.000 0.526 392 G N 2.404 111.198 108.800 -0.009 0.000 2.442 392 G HA2 -0.145 3.813 3.960 -0.005 0.000 0.219 392 G HA3 -0.145 3.813 3.960 -0.005 0.000 0.219 392 G C 0.771 175.679 174.900 0.013 0.000 1.141 392 G CA -0.031 45.068 45.100 -0.002 0.000 0.763 392 G HN 0.602 nan 8.290 nan 0.000 0.554 393 K N 0.832 121.246 120.400 0.024 0.000 2.110 393 K HA 0.456 4.774 4.320 -0.005 0.000 0.260 393 K C -0.624 175.993 176.600 0.028 0.000 1.126 393 K CA 0.010 56.312 56.287 0.025 0.000 1.005 393 K CB 0.335 32.851 32.500 0.027 0.000 1.336 393 K HN 0.209 nan 8.250 nan 0.000 0.369 394 L N 0.000 121.236 121.223 0.022 0.000 2.949 394 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 394 L CA 0.000 54.853 54.840 0.023 0.000 0.813 394 L CB 0.000 42.077 42.059 0.029 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502