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 1pzn_1_G DATA FIRST_RESID 96 DATA SEQUENCE TFXRADEYLK KRATIGRIST GSKSLDKLLG GGIETQAITE VFGEFGSGKT DATA SEQUENCE QLAHTLAVXV QLPPEEGGLN GSVIWIDTEN TFRPERIREI AQNRGLDPDE DATA SEQUENCE VLKHIYVARA FNSNHQXLLV QQAEDKIKEL LNTDRPVKLL IVDSLTSHFR DATA SEQUENCE SEYIGRGALA ERQQKLAKHL ADLHRLANLY DIAVFVTNQV QXXXXXXXXX DATA SEQUENCE XXXXXXXHIL AHSATLRVYL RKGKGGKRIA RLIDAPHLPE GEAVFSITEK DATA SEQUENCE GIED 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 96 T HA 0.000 nan 4.350 nan 0.000 0.228 96 T C 0.000 174.603 174.700 -0.162 0.000 1.109 96 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 96 T CB 0.000 68.888 68.868 0.033 0.000 0.612 100 A N 1.314 124.196 122.820 0.103 0.000 2.186 100 A HA -0.145 4.175 4.320 0.000 0.000 0.219 100 A C 0.748 178.410 177.584 0.129 0.000 1.159 100 A CA 1.847 53.979 52.037 0.159 0.000 0.680 100 A CB -0.449 18.620 19.000 0.115 0.000 0.787 100 A HN 0.710 nan 8.150 nan 0.000 0.467 101 D N -0.021 120.431 120.400 0.087 0.000 2.087 101 D HA -0.116 4.524 4.640 0.000 0.000 0.203 101 D C 1.829 178.167 176.300 0.064 0.000 0.976 101 D CA 1.272 55.307 54.000 0.057 0.000 0.865 101 D CB -0.690 40.134 40.800 0.040 0.000 1.005 101 D HN 0.505 nan 8.370 nan 0.000 0.449 102 E N -0.435 119.808 120.200 0.071 0.000 2.136 102 E HA -0.255 4.095 4.350 0.000 0.000 0.202 102 E C 2.097 178.758 176.600 0.102 0.000 1.019 102 E CA 1.033 57.476 56.400 0.071 0.000 0.819 102 E CB -0.273 29.470 29.700 0.072 0.000 0.739 102 E HN 0.398 nan 8.360 nan 0.000 0.458 103 Y N 0.486 120.787 120.300 0.001 0.000 2.097 103 Y HA -0.287 4.263 4.550 0.000 0.000 0.282 103 Y C 2.398 178.298 175.900 -0.000 0.000 1.152 103 Y CA 1.212 59.312 58.100 -0.001 0.000 1.136 103 Y CB -0.095 38.368 38.460 0.006 0.000 0.975 103 Y HN 0.086 nan 8.280 nan 0.000 0.498 104 L N 1.040 122.217 121.223 -0.076 0.000 2.046 104 L HA -0.220 4.120 4.340 0.000 0.000 0.208 104 L C 2.345 179.145 176.870 -0.117 0.000 1.077 104 L CA 1.805 56.565 54.840 -0.133 0.000 0.747 104 L CB -0.872 41.165 42.059 -0.036 0.000 0.896 104 L HN 0.061 nan 8.230 nan 0.000 0.432 105 K N 0.416 120.781 120.400 -0.058 0.000 2.001 105 K HA -0.274 4.046 4.320 0.000 0.000 0.214 105 K C 2.249 178.809 176.600 -0.067 0.000 1.050 105 K CA 2.110 58.371 56.287 -0.044 0.000 0.934 105 K CB -0.438 32.054 32.500 -0.014 0.000 0.718 105 K HN 0.416 nan 8.250 nan 0.000 0.443 106 K N 0.702 121.058 120.400 -0.073 0.000 2.020 106 K HA -0.163 4.157 4.320 0.000 0.000 0.212 106 K C 1.951 178.475 176.600 -0.127 0.000 1.050 106 K CA 1.707 57.947 56.287 -0.079 0.000 0.929 106 K CB -0.129 32.343 32.500 -0.046 0.000 0.714 106 K HN 0.104 nan 8.250 nan 0.000 0.443 107 R N -0.269 120.089 120.500 -0.237 0.000 2.397 107 R HA -0.105 4.235 4.340 0.000 0.000 0.213 107 R C 1.742 177.964 176.300 -0.129 0.000 1.102 107 R CA 0.616 56.580 56.100 -0.228 0.000 1.040 107 R CB -0.069 30.018 30.300 -0.355 0.000 0.844 107 R HN 0.292 nan 8.270 nan 0.000 0.478 108 A N 0.344 123.105 122.820 -0.098 0.000 1.993 108 A HA -0.040 4.280 4.320 0.000 0.000 0.207 108 A C 1.857 179.413 177.584 -0.047 0.000 1.224 108 A CA 0.688 52.688 52.037 -0.061 0.000 0.749 108 A CB -0.039 18.931 19.000 -0.051 0.000 0.884 108 A HN 0.315 nan 8.150 nan 0.000 0.467 109 T N -0.971 113.555 114.554 -0.047 0.000 3.509 109 T HA 0.320 4.670 4.350 0.000 0.000 0.250 109 T C 0.268 174.948 174.700 -0.033 0.000 1.076 109 T CA -0.027 62.053 62.100 -0.033 0.000 0.966 109 T CB -0.990 67.861 68.868 -0.028 0.000 1.046 109 T HN 0.248 nan 8.240 nan 0.000 0.591 110 I N 2.329 122.875 120.570 -0.040 0.000 2.337 110 I HA 0.402 4.572 4.170 0.000 0.000 0.291 110 I C 1.289 177.388 176.117 -0.030 0.000 1.046 110 I CA -0.672 60.606 61.300 -0.037 0.000 1.324 110 I CB 0.672 38.643 38.000 -0.048 0.000 1.409 110 I HN 0.365 nan 8.210 nan 0.000 0.494 111 G N 6.132 114.917 108.800 -0.025 0.000 2.562 111 G HA2 0.509 4.469 3.960 0.000 0.000 0.275 111 G HA3 0.509 4.469 3.960 0.000 0.000 0.275 111 G C -0.474 174.409 174.900 -0.029 0.000 1.196 111 G CA -0.511 44.574 45.100 -0.026 0.000 0.908 111 G HN 0.591 nan 8.290 nan 0.000 0.524 112 R N -0.267 120.214 120.500 -0.032 0.000 2.515 112 R HA 0.288 4.628 4.340 0.000 0.000 0.291 112 R C -0.892 175.380 176.300 -0.047 0.000 1.046 112 R CA -0.748 55.330 56.100 -0.037 0.000 0.914 112 R CB 1.483 31.764 30.300 -0.032 0.000 1.191 112 R HN 0.282 nan 8.270 nan 0.000 0.435 113 I N 1.751 122.283 120.570 -0.062 0.000 2.396 113 I HA 0.227 4.397 4.170 0.000 0.000 0.292 113 I C 0.793 176.854 176.117 -0.093 0.000 0.999 113 I CA -0.287 60.964 61.300 -0.081 0.000 1.310 113 I CB 1.426 39.359 38.000 -0.111 0.000 1.404 113 I HN 0.473 nan 8.210 nan 0.000 0.496 114 S N 2.874 118.521 115.700 -0.089 0.000 2.562 114 S HA 0.227 4.697 4.470 0.000 0.000 0.275 114 S C 1.310 175.831 174.600 -0.132 0.000 1.281 114 S CA -0.106 58.038 58.200 -0.093 0.000 1.045 114 S CB 0.684 63.842 63.200 -0.071 0.000 0.962 114 S HN 0.795 nan 8.310 nan 0.000 0.503 115 T N 1.294 115.757 114.554 -0.152 0.000 3.085 115 T HA 0.262 4.612 4.350 0.000 0.000 0.263 115 T C 1.436 176.022 174.700 -0.189 0.000 1.127 115 T CA 0.745 62.718 62.100 -0.212 0.000 1.103 115 T CB -0.524 68.190 68.868 -0.257 0.000 0.921 115 T HN 1.686 nan 8.240 nan 0.000 0.510 116 G N 1.075 109.796 108.800 -0.132 0.000 2.157 116 G HA2 -0.175 3.785 3.960 0.000 0.000 0.239 116 G HA3 -0.175 3.785 3.960 0.000 0.000 0.239 116 G C 0.145 174.991 174.900 -0.090 0.000 0.982 116 G CA 0.113 45.155 45.100 -0.098 0.000 0.650 116 G HN 1.586 nan 8.290 nan 0.000 0.527 117 S N -0.620 115.015 115.700 -0.108 0.000 2.775 117 S HA 0.632 5.102 4.470 0.000 0.000 0.277 117 S C 0.957 175.533 174.600 -0.041 0.000 1.156 117 S CA 0.139 58.298 58.200 -0.067 0.000 1.081 117 S CB 1.781 64.921 63.200 -0.100 0.000 1.054 117 S HN 0.311 nan 8.310 nan 0.000 0.482 118 K N 1.851 122.241 120.400 -0.016 0.000 2.044 118 K HA -0.254 4.066 4.320 0.000 0.000 0.224 118 K C 2.193 178.795 176.600 0.002 0.000 1.056 118 K CA 2.155 58.438 56.287 -0.007 0.000 0.962 118 K CB -0.796 31.705 32.500 0.003 0.000 0.730 118 K HN 0.638 nan 8.250 nan 0.000 0.453 119 S N 0.805 116.521 115.700 0.026 0.000 2.400 119 S HA -0.197 4.274 4.470 0.000 0.000 0.234 119 S C 1.823 176.446 174.600 0.039 0.000 1.049 119 S CA 1.452 59.678 58.200 0.043 0.000 1.039 119 S CB -0.214 63.034 63.200 0.081 0.000 0.856 119 S HN 0.316 nan 8.310 nan 0.000 0.465 120 L N 0.609 121.843 121.223 0.018 0.000 1.993 120 L HA -0.077 4.263 4.340 0.000 0.000 0.206 120 L C 1.996 178.850 176.870 -0.027 0.000 1.074 120 L CA 2.139 56.971 54.840 -0.013 0.000 0.746 120 L CB -0.672 41.313 42.059 -0.123 0.000 0.896 120 L HN 0.266 nan 8.230 nan 0.000 0.435 121 D N -0.205 120.166 120.400 -0.048 0.000 2.244 121 D HA -0.298 4.342 4.640 0.000 0.000 0.197 121 D C 1.892 178.182 176.300 -0.017 0.000 1.006 121 D CA 1.530 55.507 54.000 -0.039 0.000 0.888 121 D CB -0.099 40.675 40.800 -0.043 0.000 0.912 121 D HN 0.292 nan 8.370 nan 0.000 0.452 122 K N 0.409 120.805 120.400 -0.007 0.000 1.964 122 K HA -0.120 4.200 4.320 0.000 0.000 0.218 122 K C 2.010 178.616 176.600 0.010 0.000 1.043 122 K CA 0.751 57.040 56.287 0.003 0.000 0.966 122 K CB -0.522 31.983 32.500 0.009 0.000 0.739 122 K HN 0.103 nan 8.250 nan 0.000 0.443 123 L N 1.411 122.644 121.223 0.016 0.000 2.456 123 L HA -0.140 4.200 4.340 0.000 0.000 0.225 123 L C 1.765 178.649 176.870 0.023 0.000 1.142 123 L CA 1.249 56.103 54.840 0.023 0.000 0.796 123 L CB -0.063 42.015 42.059 0.031 0.000 0.920 123 L HN 0.354 nan 8.230 nan 0.000 0.446 124 L N -0.818 120.413 121.223 0.013 0.000 2.607 124 L HA 0.291 4.631 4.340 0.000 0.000 0.228 124 L C 0.952 177.831 176.870 0.014 0.000 1.123 124 L CA 0.399 55.246 54.840 0.012 0.000 0.890 124 L CB -0.195 41.861 42.059 -0.005 0.000 1.103 124 L HN 0.431 nan 8.230 nan 0.000 0.468 125 G N 0.298 109.107 108.800 0.015 0.000 2.392 125 G HA2 -0.099 3.861 3.960 0.000 0.000 0.290 125 G HA3 -0.099 3.861 3.960 0.000 0.000 0.290 125 G C 0.802 175.707 174.900 0.007 0.000 1.032 125 G CA 0.252 45.364 45.100 0.019 0.000 1.269 125 G HN 0.765 nan 8.290 nan 0.000 0.511 126 G N -0.852 107.946 108.800 -0.003 0.000 5.005 126 G HA2 0.439 4.399 3.960 0.000 0.000 0.251 126 G HA3 0.439 4.399 3.960 0.000 0.000 0.251 126 G C 1.488 176.372 174.900 -0.026 0.000 1.536 126 G CA 1.201 46.293 45.100 -0.013 0.000 1.060 126 G HN 2.943 nan 8.290 nan 0.000 0.683 127 G N -0.680 108.104 108.800 -0.027 0.000 2.335 127 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 127 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 127 G C -0.459 174.420 174.900 -0.035 0.000 1.261 127 G CA 0.013 45.087 45.100 -0.043 0.000 0.871 127 G HN 1.792 nan 8.290 nan 0.000 0.491 128 I N -0.476 120.065 120.570 -0.049 0.000 2.556 128 I HA 0.552 4.722 4.170 0.000 0.000 0.284 128 I C 0.221 176.321 176.117 -0.028 0.000 1.114 128 I CA -0.474 60.813 61.300 -0.021 0.000 1.418 128 I CB 0.765 38.760 38.000 -0.008 0.000 1.394 128 I HN 0.604 nan 8.210 nan 0.000 0.552 129 E N 4.127 124.316 120.200 -0.018 0.000 2.250 129 E HA 0.451 4.801 4.350 0.000 0.000 0.265 129 E C -0.089 176.499 176.600 -0.020 0.000 1.033 129 E CA -0.956 55.429 56.400 -0.025 0.000 0.888 129 E CB 0.883 30.564 29.700 -0.032 0.000 1.151 129 E HN 0.757 nan 8.360 nan 0.000 0.412 130 T N -1.550 112.991 114.554 -0.022 0.000 2.788 130 T HA 0.095 4.445 4.350 0.000 0.000 0.280 130 T C 0.475 175.169 174.700 -0.009 0.000 0.984 130 T CA -0.553 61.539 62.100 -0.014 0.000 0.972 130 T CB 0.643 69.504 68.868 -0.011 0.000 1.039 130 T HN 0.696 nan 8.240 nan 0.000 0.530 131 Q N -1.360 118.443 119.800 0.005 0.000 2.468 131 Q HA -0.188 4.152 4.340 0.000 0.000 0.256 131 Q C -0.078 175.939 176.000 0.028 0.000 0.984 131 Q CA 0.718 56.532 55.803 0.017 0.000 1.110 131 Q CB -2.119 26.621 28.738 0.004 0.000 1.527 131 Q HN 1.106 nan 8.270 nan 0.000 0.535 132 A N -0.335 122.494 122.820 0.016 0.000 2.594 132 A HA 0.787 5.107 4.320 0.000 0.000 0.291 132 A C -1.369 176.201 177.584 -0.022 0.000 1.105 132 A CA -0.717 51.332 52.037 0.021 0.000 0.694 132 A CB 1.319 20.319 19.000 -0.000 0.000 1.291 132 A HN 0.093 nan 8.150 nan 0.000 0.410 133 I N 1.271 121.812 120.570 -0.049 0.000 2.355 133 I HA 0.448 4.618 4.170 0.000 0.000 0.288 133 I C -0.001 176.072 176.117 -0.074 0.000 0.999 133 I CA 0.269 61.488 61.300 -0.135 0.000 1.163 133 I CB 1.773 39.581 38.000 -0.320 0.000 1.316 133 I HN 0.536 nan 8.210 nan 0.000 0.454 134 T N 5.884 120.407 114.554 -0.051 0.000 2.771 134 T HA 0.351 4.701 4.350 0.000 0.000 0.281 134 T C -0.284 174.316 174.700 -0.166 0.000 0.982 134 T CA -0.628 61.459 62.100 -0.022 0.000 0.978 134 T CB 1.020 69.963 68.868 0.124 0.000 0.930 134 T HN 0.526 nan 8.240 nan 0.000 0.447 135 E N 2.802 122.929 120.200 -0.122 0.000 2.151 135 E HA 0.528 4.878 4.350 0.000 0.000 0.275 135 E C -1.340 175.200 176.600 -0.101 0.000 0.936 135 E CA -0.690 55.614 56.400 -0.160 0.000 0.777 135 E CB 1.527 31.212 29.700 -0.024 0.000 1.108 135 E HN 0.370 nan 8.360 nan 0.000 0.401 136 V N 6.787 126.558 119.914 -0.238 0.000 2.459 136 V HA 0.654 4.774 4.120 0.000 0.000 0.295 136 V C -1.316 174.792 176.094 0.023 0.000 1.029 136 V CA -0.460 61.763 62.300 -0.128 0.000 0.874 136 V CB 0.854 32.600 31.823 -0.130 0.000 0.985 136 V HN 0.595 nan 8.190 nan 0.000 0.438 137 F N 4.292 124.282 119.950 0.065 0.000 2.601 137 F HA 1.045 5.572 4.527 0.000 0.000 0.309 137 F C -0.217 175.727 175.800 0.240 0.000 1.089 137 F CA -0.317 57.753 58.000 0.117 0.000 0.940 137 F CB 1.690 40.756 39.000 0.111 0.000 1.273 137 F HN 0.880 nan 8.300 nan 0.000 0.450 138 G N 1.238 110.304 108.800 0.443 0.000 2.322 138 G HA2 0.341 4.301 3.960 0.000 0.000 0.295 138 G HA3 0.341 4.301 3.960 0.000 0.000 0.295 138 G C -1.893 173.193 174.900 0.309 0.000 1.369 138 G CA -1.060 44.282 45.100 0.403 0.000 0.821 138 G HN 0.848 nan 8.290 nan 0.000 0.536 139 E N -0.650 119.716 120.200 0.276 0.000 2.425 139 E HA 0.244 4.594 4.350 0.000 0.000 0.258 139 E C -0.304 176.439 176.600 0.238 0.000 1.151 139 E CA -0.294 56.255 56.400 0.247 0.000 0.958 139 E CB 0.963 30.794 29.700 0.218 0.000 0.968 139 E HN 0.377 nan 8.360 nan 0.000 0.451 140 F N 0.687 120.706 119.950 0.115 0.000 2.608 140 F HA 0.185 4.712 4.527 0.000 0.000 0.380 140 F C 1.293 177.146 175.800 0.089 0.000 1.083 140 F CA 1.372 59.434 58.000 0.103 0.000 1.266 140 F CB 0.170 39.224 39.000 0.091 0.000 1.076 140 F HN 0.585 nan 8.300 nan 0.000 0.574 141 G N 3.079 111.644 108.800 -0.393 0.000 2.141 141 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 141 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 141 G C 0.822 175.703 174.900 -0.032 0.000 0.982 141 G CA 0.543 45.540 45.100 -0.172 0.000 0.662 141 G HN 1.322 nan 8.290 nan 0.000 0.527 142 S N -0.252 115.441 115.700 -0.012 0.000 2.650 142 S HA 0.410 4.880 4.470 0.000 0.000 0.219 142 S C 2.083 176.702 174.600 0.032 0.000 0.960 142 S CA 1.119 59.323 58.200 0.007 0.000 0.925 142 S CB 0.181 63.393 63.200 0.020 0.000 0.775 142 S HN 2.304 nan 8.310 nan 0.000 0.525 143 G N 2.698 111.514 108.800 0.026 0.000 2.143 143 G HA2 -0.360 3.600 3.960 0.000 0.000 0.248 143 G HA3 -0.360 3.600 3.960 0.000 0.000 0.248 143 G C 0.690 175.671 174.900 0.136 0.000 0.991 143 G CA 0.466 45.621 45.100 0.093 0.000 0.689 143 G HN 0.724 nan 8.290 nan 0.000 0.522 144 K N -1.010 119.455 120.400 0.108 0.000 2.288 144 K HA 0.033 4.353 4.320 0.000 0.000 0.201 144 K C 1.853 178.573 176.600 0.199 0.000 1.048 144 K CA 1.569 57.948 56.287 0.153 0.000 0.956 144 K CB -0.235 32.325 32.500 0.101 0.000 0.746 144 K HN 0.233 nan 8.250 nan 0.000 0.461 145 T N 1.122 115.783 114.554 0.177 0.000 3.043 145 T HA 0.001 4.351 4.350 0.000 0.000 0.263 145 T C 1.654 176.601 174.700 0.412 0.000 1.094 145 T CA 0.549 62.818 62.100 0.282 0.000 1.127 145 T CB 0.121 69.150 68.868 0.269 0.000 0.905 145 T HN 0.211 nan 8.240 nan 0.000 0.490 146 Q N 0.935 120.901 119.800 0.277 0.000 2.049 146 Q HA 0.140 4.480 4.340 0.000 0.000 0.198 146 Q C 2.369 178.487 176.000 0.197 0.000 0.971 146 Q CA 0.765 56.719 55.803 0.252 0.000 0.833 146 Q CB -0.760 28.065 28.738 0.145 0.000 0.896 146 Q HN 0.427 nan 8.270 nan 0.000 0.434 147 L N 0.496 121.785 121.223 0.110 0.000 2.043 147 L HA -0.246 4.094 4.340 0.000 0.000 0.212 147 L C 2.189 178.981 176.870 -0.130 0.000 1.075 147 L CA 1.466 56.280 54.840 -0.045 0.000 0.752 147 L CB -0.366 41.690 42.059 -0.006 0.000 0.891 147 L HN 0.175 nan 8.230 nan 0.000 0.432 148 A N -0.868 121.967 122.820 0.025 0.000 1.877 148 A HA -0.292 4.028 4.320 0.000 0.000 0.216 148 A C 1.844 179.417 177.584 -0.018 0.000 1.186 148 A CA 1.931 53.889 52.037 -0.131 0.000 0.620 148 A CB -0.975 17.985 19.000 -0.067 0.000 0.822 148 A HN 0.595 nan 8.150 nan 0.000 0.443 149 H N -0.569 118.691 119.070 0.316 0.000 2.319 149 H HA -0.088 4.468 4.556 0.000 0.000 0.299 149 H C 2.424 177.853 175.328 0.167 0.000 1.092 149 H CA 2.189 58.467 56.048 0.383 0.000 1.302 149 H CB -0.374 29.556 29.762 0.280 0.000 1.373 149 H HN 0.464 nan 8.280 nan 0.000 0.497 150 T N 0.916 115.569 114.554 0.165 0.000 2.607 150 T HA -0.167 4.183 4.350 0.000 0.000 0.267 150 T C 1.922 176.608 174.700 -0.023 0.000 1.049 150 T CA 1.300 63.423 62.100 0.039 0.000 1.162 150 T CB -0.423 68.418 68.868 -0.045 0.000 0.863 150 T HN 0.043 nan 8.240 nan 0.000 0.424 151 L N 1.317 122.456 121.223 -0.140 0.000 2.137 151 L HA -0.092 4.248 4.340 0.000 0.000 0.213 151 L C 2.718 179.531 176.870 -0.095 0.000 1.085 151 L CA 1.526 56.241 54.840 -0.208 0.000 0.760 151 L CB -1.368 40.418 42.059 -0.454 0.000 0.893 151 L HN 0.311 nan 8.230 nan 0.000 0.434 152 A N -1.709 121.118 122.820 0.010 0.000 2.121 152 A HA 0.049 4.369 4.320 0.000 0.000 0.218 152 A C 1.308 178.961 177.584 0.115 0.000 1.154 152 A CA 0.543 52.651 52.037 0.119 0.000 0.679 152 A CB -0.362 18.851 19.000 0.354 0.000 0.795 152 A HN 0.147 nan 8.150 nan 0.000 0.458 156 Q N 0.893 120.688 119.800 -0.010 0.000 2.187 156 Q HA 0.090 4.430 4.340 0.000 0.000 0.199 156 Q C 0.750 176.730 176.000 -0.033 0.000 0.957 156 Q CA 1.424 57.216 55.803 -0.018 0.000 0.857 156 Q CB 0.028 28.778 28.738 0.020 0.000 0.929 156 Q HN 0.736 nan 8.270 nan 0.000 0.453 157 L N -1.346 119.864 121.223 -0.022 0.000 2.466 157 L HA 0.415 4.755 4.340 0.000 0.000 0.257 157 L C -2.510 174.343 176.870 -0.029 0.000 1.189 157 L CA -2.399 52.428 54.840 -0.023 0.000 0.813 157 L CB -0.921 41.129 42.059 -0.015 0.000 1.118 157 L HN -0.286 nan 8.230 nan 0.000 0.471 158 P HA 0.076 nan 4.420 nan 0.000 0.267 158 P C -2.085 175.201 177.300 -0.024 0.000 1.201 158 P CA -0.668 62.417 63.100 -0.025 0.000 0.775 158 P CB -0.102 31.586 31.700 -0.020 0.000 0.854 159 P HA -0.234 nan 4.420 nan 0.000 0.217 159 P C 1.049 178.336 177.300 -0.021 0.000 1.151 159 P CA 1.655 64.741 63.100 -0.023 0.000 0.849 159 P CB -0.099 31.588 31.700 -0.021 0.000 0.787 160 E N -0.229 119.960 120.200 -0.018 0.000 2.118 160 E HA -0.199 4.151 4.350 0.000 0.000 0.195 160 E C 1.608 178.197 176.600 -0.017 0.000 0.992 160 E CA 1.296 57.687 56.400 -0.016 0.000 0.804 160 E CB -0.832 28.860 29.700 -0.013 0.000 0.741 160 E HN 0.447 nan 8.360 nan 0.000 0.458 161 E N -1.186 119.002 120.200 -0.019 0.000 2.489 161 E HA 0.210 4.560 4.350 0.000 0.000 0.193 161 E C 0.664 177.249 176.600 -0.026 0.000 1.057 161 E CA 0.457 56.845 56.400 -0.020 0.000 0.866 161 E CB 0.633 30.322 29.700 -0.018 0.000 0.916 161 E HN 0.299 nan 8.360 nan 0.000 0.500 162 G N 0.075 108.858 108.800 -0.028 0.000 2.135 162 G HA2 -0.150 3.810 3.960 0.000 0.000 0.183 162 G HA3 -0.150 3.810 3.960 0.000 0.000 0.183 162 G C 0.363 175.239 174.900 -0.040 0.000 1.004 162 G CA -0.413 44.666 45.100 -0.035 0.000 0.677 162 G HN 0.475 nan 8.290 nan 0.000 0.512 163 G N -1.503 107.276 108.800 -0.035 0.000 2.828 163 G HA2 0.694 4.654 3.960 0.000 0.000 0.244 163 G HA3 0.694 4.654 3.960 0.000 0.000 0.244 163 G C 0.199 175.078 174.900 -0.036 0.000 1.365 163 G CA -0.581 44.496 45.100 -0.038 0.000 1.041 163 G HN 0.598 nan 8.290 nan 0.000 0.560 164 L N 0.454 121.655 121.223 -0.036 0.000 3.573 164 L HA 0.254 4.594 4.340 0.000 0.000 0.335 164 L C 0.109 176.956 176.870 -0.038 0.000 1.321 164 L CA -0.199 54.620 54.840 -0.034 0.000 1.009 164 L CB -0.438 41.602 42.059 -0.033 0.000 1.417 164 L HN 0.574 nan 8.230 nan 0.000 0.619 165 N N 2.242 120.916 118.700 -0.044 0.000 2.696 165 N HA -0.179 4.561 4.740 0.000 0.000 0.271 165 N C 0.498 175.966 175.510 -0.070 0.000 0.997 165 N CA 1.251 54.264 53.050 -0.062 0.000 0.801 165 N CB -0.460 37.993 38.487 -0.057 0.000 0.913 165 N HN 0.572 nan 8.380 nan 0.000 0.557 166 G N -1.235 107.530 108.800 -0.060 0.000 2.658 166 G HA2 0.632 4.592 3.960 0.000 0.000 0.292 166 G HA3 0.632 4.592 3.960 0.000 0.000 0.292 166 G C -0.428 174.464 174.900 -0.013 0.000 1.320 166 G CA -0.355 44.719 45.100 -0.044 0.000 0.933 166 G HN 0.136 nan 8.290 nan 0.000 0.476 167 S N -1.868 113.849 115.700 0.028 0.000 2.686 167 S HA 0.711 5.181 4.470 0.000 0.000 0.270 167 S C -0.314 174.348 174.600 0.103 0.000 1.194 167 S CA -0.428 57.852 58.200 0.133 0.000 0.990 167 S CB 1.583 64.876 63.200 0.155 0.000 1.029 167 S HN 0.550 nan 8.310 nan 0.000 0.560 168 V N 1.719 121.741 119.914 0.179 0.000 2.760 168 V HA 0.451 4.571 4.120 0.000 0.000 0.309 168 V C -1.101 175.087 176.094 0.157 0.000 1.077 168 V CA -0.638 61.738 62.300 0.126 0.000 0.910 168 V CB 1.841 33.751 31.823 0.145 0.000 1.008 168 V HN 0.647 nan 8.190 nan 0.000 0.424 169 I N 3.629 124.232 120.570 0.055 0.000 2.355 169 I HA 0.360 4.530 4.170 0.000 0.000 0.288 169 I C -1.007 175.137 176.117 0.044 0.000 0.999 169 I CA -0.336 60.991 61.300 0.044 0.000 1.163 169 I CB 1.638 39.612 38.000 -0.044 0.000 1.316 169 I HN 0.736 nan 8.210 nan 0.000 0.454 170 W N 8.338 129.540 121.300 -0.164 0.000 2.411 170 W HA 0.429 5.089 4.660 0.000 0.000 0.317 170 W C -1.312 175.082 176.519 -0.210 0.000 1.030 170 W CA -0.903 56.295 57.345 -0.244 0.000 1.239 170 W CB 1.483 30.646 29.460 -0.495 0.000 1.304 170 W HN 0.179 nan 8.180 nan 0.000 0.437 171 I N 5.470 126.118 120.570 0.130 0.000 2.291 171 I HA 0.048 4.218 4.170 0.000 0.000 0.290 171 I C -0.061 176.173 176.117 0.194 0.000 1.050 171 I CA -0.377 60.976 61.300 0.088 0.000 1.245 171 I CB 0.560 38.554 38.000 -0.009 0.000 1.405 171 I HN 0.287 nan 8.210 nan 0.000 0.478 172 D N 4.243 124.768 120.400 0.209 0.000 2.280 172 D HA 0.301 4.941 4.640 0.000 0.000 0.236 172 D C 1.061 177.399 176.300 0.064 0.000 1.082 172 D CA -0.142 53.992 54.000 0.224 0.000 0.834 172 D CB 1.442 42.357 40.800 0.192 0.000 1.100 172 D HN 0.644 nan 8.370 nan 0.000 0.486 173 T N 0.020 114.598 114.554 0.040 0.000 2.969 173 T HA 0.141 4.491 4.350 0.000 0.000 0.250 173 T C 0.814 175.532 174.700 0.031 0.000 1.021 173 T CA -0.014 62.038 62.100 -0.080 0.000 1.003 173 T CB 0.041 68.677 68.868 -0.388 0.000 1.040 173 T HN 0.368 nan 8.240 nan 0.000 0.492 174 E N 1.379 121.641 120.200 0.103 0.000 2.499 174 E HA 0.253 4.603 4.350 0.000 0.000 0.199 174 E C -0.048 176.665 176.600 0.189 0.000 1.016 174 E CA -0.425 56.071 56.400 0.160 0.000 0.933 174 E CB 0.024 29.820 29.700 0.159 0.000 1.050 174 E HN 0.458 nan 8.360 nan 0.000 0.462 175 N N 1.263 120.079 118.700 0.192 0.000 2.727 175 N HA -0.177 4.563 4.740 0.000 0.000 0.249 175 N C 0.314 175.924 175.510 0.166 0.000 1.048 175 N CA 1.250 54.409 53.050 0.182 0.000 0.714 175 N CB -1.074 37.523 38.487 0.183 0.000 0.959 175 N HN 0.295 nan 8.380 nan 0.000 0.544 176 T N -3.715 110.962 114.554 0.204 0.000 3.092 176 T HA 0.182 4.532 4.350 0.000 0.000 0.258 176 T C 0.191 175.048 174.700 0.261 0.000 1.031 176 T CA -0.468 61.762 62.100 0.216 0.000 0.925 176 T CB -0.208 68.809 68.868 0.247 0.000 1.036 176 T HN 0.294 nan 8.240 nan 0.000 0.544 177 F N 3.910 123.852 119.950 -0.012 0.000 2.444 177 F HA 0.556 5.083 4.527 0.000 0.000 0.360 177 F C -0.123 175.605 175.800 -0.119 0.000 1.106 177 F CA -1.781 56.064 58.000 -0.258 0.000 1.170 177 F CB 0.472 38.982 39.000 -0.818 0.000 1.113 177 F HN -0.159 nan 8.300 nan 0.000 0.521 178 R N 8.937 129.098 120.500 -0.565 0.000 2.287 178 R HA 0.229 4.569 4.340 0.000 0.000 0.316 178 R C -1.889 173.889 176.300 -0.869 0.000 1.050 178 R CA -2.156 53.551 56.100 -0.656 0.000 0.983 178 R CB 0.703 30.772 30.300 -0.385 0.000 1.140 178 R HN 0.421 nan 8.270 nan 0.000 0.528 179 P HA -0.190 nan 4.420 nan 0.000 0.216 179 P C 0.220 177.332 177.300 -0.314 0.000 1.153 179 P CA 1.357 64.071 63.100 -0.643 0.000 0.858 179 P CB 0.524 31.983 31.700 -0.401 0.000 0.789 180 E N -0.313 119.716 120.200 -0.285 0.000 2.267 180 E HA -0.195 4.155 4.350 0.000 0.000 0.197 180 E C 2.166 178.661 176.600 -0.175 0.000 0.998 180 E CA 0.982 57.272 56.400 -0.184 0.000 0.830 180 E CB -0.662 28.942 29.700 -0.160 0.000 0.751 180 E HN 0.153 nan 8.360 nan 0.000 0.491 181 R N 0.571 120.924 120.500 -0.245 0.000 2.127 181 R HA 0.031 4.371 4.340 0.000 0.000 0.217 181 R C 1.710 177.932 176.300 -0.129 0.000 1.074 181 R CA 0.805 56.762 56.100 -0.238 0.000 0.991 181 R CB -0.213 29.810 30.300 -0.462 0.000 0.895 181 R HN 0.093 nan 8.270 nan 0.000 0.450 182 I N 0.935 121.462 120.570 -0.072 0.000 2.133 182 I HA -0.193 3.977 4.170 0.000 0.000 0.238 182 I C 2.402 178.523 176.117 0.007 0.000 1.074 182 I CA 1.431 62.758 61.300 0.046 0.000 1.342 182 I CB -1.132 36.928 38.000 0.100 0.000 1.053 182 I HN 0.313 nan 8.210 nan 0.000 0.404 183 R N 1.063 121.546 120.500 -0.028 0.000 2.143 183 R HA -0.294 4.046 4.340 0.000 0.000 0.239 183 R C 2.183 178.469 176.300 -0.023 0.000 1.126 183 R CA 2.578 58.662 56.100 -0.027 0.000 0.927 183 R CB -0.476 29.795 30.300 -0.048 0.000 0.860 183 R HN 0.470 nan 8.270 nan 0.000 0.433 184 E N 0.448 120.624 120.200 -0.040 0.000 1.969 184 E HA -0.299 4.051 4.350 0.000 0.000 0.222 184 E C 1.995 178.585 176.600 -0.016 0.000 0.996 184 E CA 2.118 58.498 56.400 -0.033 0.000 0.886 184 E CB -0.540 29.131 29.700 -0.049 0.000 0.810 184 E HN 0.506 nan 8.360 nan 0.000 0.545 185 I N 0.355 120.917 120.570 -0.014 0.000 2.244 185 I HA -0.394 3.776 4.170 0.000 0.000 0.252 185 I C 2.185 178.308 176.117 0.011 0.000 1.062 185 I CA 2.113 63.415 61.300 0.003 0.000 1.342 185 I CB -0.313 37.699 38.000 0.020 0.000 1.031 185 I HN 0.418 nan 8.210 nan 0.000 0.433 186 A N 1.174 124.004 122.820 0.016 0.000 1.845 186 A HA -0.255 4.065 4.320 0.000 0.000 0.215 186 A C 1.923 179.513 177.584 0.010 0.000 1.195 186 A CA 1.612 53.661 52.037 0.020 0.000 0.616 186 A CB -0.938 18.079 19.000 0.027 0.000 0.832 186 A HN 0.799 nan 8.150 nan 0.000 0.443 187 Q N -0.492 119.310 119.800 0.004 0.000 2.516 187 Q HA 0.192 4.532 4.340 0.000 0.000 0.245 187 Q C -0.531 175.468 176.000 -0.001 0.000 0.958 187 Q CA 0.701 56.505 55.803 0.001 0.000 0.959 187 Q CB -0.552 28.184 28.738 -0.003 0.000 1.403 187 Q HN 0.580 nan 8.270 nan 0.000 0.405 188 N N 0.346 119.047 118.700 0.001 0.000 1.997 188 N HA 0.084 4.824 4.740 0.000 0.000 0.225 188 N C -0.736 174.775 175.510 0.001 0.000 1.383 188 N CA -0.219 52.831 53.050 0.000 0.000 0.770 188 N CB 0.919 39.405 38.487 -0.001 0.000 1.178 188 N HN 0.447 nan 8.380 nan 0.000 0.515 189 R N -1.375 119.126 120.500 0.002 0.000 2.522 189 R HA 0.532 4.872 4.340 0.000 0.000 0.418 189 R C 0.601 176.902 176.300 0.002 0.000 0.973 189 R CA 0.058 56.158 56.100 0.001 0.000 1.096 189 R CB -0.112 30.188 30.300 0.000 0.000 1.449 189 R HN 0.015 nan 8.270 nan 0.000 0.622 190 G N 1.712 110.514 108.800 0.003 0.000 4.731 190 G HA2 -0.287 3.673 3.960 0.000 0.000 0.266 190 G HA3 -0.287 3.673 3.960 0.000 0.000 0.266 190 G C 0.127 175.031 174.900 0.006 0.000 1.635 190 G CA -0.101 45.001 45.100 0.003 0.000 1.229 190 G HN 0.157 nan 8.290 nan 0.000 0.663 191 L N 1.956 123.185 121.223 0.009 0.000 2.527 191 L HA 0.111 4.451 4.340 0.000 0.000 0.308 191 L C 0.737 177.617 176.870 0.017 0.000 1.294 191 L CA 0.910 55.760 54.840 0.015 0.000 0.838 191 L CB 0.143 42.215 42.059 0.022 0.000 1.077 191 L HN 0.676 nan 8.230 nan 0.000 0.552 192 D N 3.440 123.854 120.400 0.023 0.000 2.383 192 D HA 0.070 4.710 4.640 0.000 0.000 0.245 192 D C -1.330 174.983 176.300 0.022 0.000 1.263 192 D CA -1.471 52.541 54.000 0.021 0.000 0.936 192 D CB 0.695 41.509 40.800 0.025 0.000 1.053 192 D HN 0.166 nan 8.370 nan 0.000 0.507 193 P HA -0.169 nan 4.420 nan 0.000 0.224 193 P C -0.271 177.031 177.300 0.003 0.000 1.138 193 P CA 1.031 64.136 63.100 0.008 0.000 0.780 193 P CB 0.344 32.043 31.700 -0.001 0.000 0.755 194 D N -1.972 118.431 120.400 0.004 0.000 2.500 194 D HA 0.005 4.645 4.640 0.000 0.000 0.217 194 D C 1.612 177.910 176.300 -0.004 0.000 1.159 194 D CA 0.064 54.060 54.000 -0.007 0.000 0.828 194 D CB 0.088 40.881 40.800 -0.012 0.000 1.039 194 D HN 0.047 nan 8.370 nan 0.000 0.512 195 E N 0.202 120.414 120.200 0.021 0.000 2.201 195 E HA 0.019 4.369 4.350 0.000 0.000 0.193 195 E C 1.775 178.422 176.600 0.077 0.000 0.957 195 E CA 0.436 56.864 56.400 0.045 0.000 0.858 195 E CB -0.004 29.744 29.700 0.078 0.000 0.816 195 E HN -0.042 nan 8.360 nan 0.000 0.475 196 V N 1.592 121.556 119.914 0.083 0.000 2.231 196 V HA -0.287 3.833 4.120 0.000 0.000 0.250 196 V C 2.182 178.321 176.094 0.074 0.000 1.058 196 V CA 1.937 64.304 62.300 0.111 0.000 1.022 196 V CB -0.724 31.152 31.823 0.088 0.000 0.640 196 V HN 0.335 nan 8.190 nan 0.000 0.445 197 L N -0.012 121.227 121.223 0.026 0.000 2.879 197 L HA -0.111 4.229 4.340 0.000 0.000 0.254 197 L C 1.851 178.649 176.870 -0.120 0.000 1.157 197 L CA 1.028 55.860 54.840 -0.013 0.000 0.886 197 L CB -0.822 41.224 42.059 -0.022 0.000 1.076 197 L HN 0.410 nan 8.230 nan 0.000 0.446 198 K N -1.440 118.853 120.400 -0.178 0.000 2.380 198 K HA 0.151 4.471 4.320 0.000 0.000 0.198 198 K C 0.591 176.815 176.600 -0.626 0.000 1.070 198 K CA 0.063 56.108 56.287 -0.403 0.000 1.040 198 K CB 0.655 32.903 32.500 -0.419 0.000 0.903 198 K HN 0.348 nan 8.250 nan 0.000 0.549 199 H N 0.181 119.237 119.070 -0.024 0.000 2.492 199 H HA 0.348 4.904 4.556 0.000 0.000 0.264 199 H C -0.479 174.953 175.328 0.173 0.000 1.150 199 H CA -0.047 56.073 56.048 0.120 0.000 0.962 199 H CB 0.542 30.373 29.762 0.115 0.000 1.766 199 H HN -0.013 nan 8.280 nan 0.000 0.589 200 I N 1.126 121.714 120.570 0.031 0.000 2.499 200 I HA 0.207 4.377 4.170 0.000 0.000 0.288 200 I C -1.213 174.839 176.117 -0.108 0.000 1.048 200 I CA -0.879 60.486 61.300 0.109 0.000 1.062 200 I CB 1.958 40.015 38.000 0.095 0.000 1.238 200 I HN -0.072 nan 8.210 nan 0.000 0.426 201 Y N 5.385 125.671 120.300 -0.023 0.000 2.331 201 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 201 Y C 0.000 175.852 175.900 -0.080 0.000 0.960 201 Y CA -1.149 56.927 58.100 -0.040 0.000 1.130 201 Y CB 1.734 40.180 38.460 -0.023 0.000 1.164 201 Y HN 0.233 nan 8.280 nan 0.000 0.458 202 V N -0.018 119.888 119.914 -0.014 0.000 2.881 202 V HA 1.049 5.169 4.120 0.000 0.000 0.316 202 V C -0.269 175.814 176.094 -0.018 0.000 1.070 202 V CA -1.281 60.964 62.300 -0.091 0.000 0.976 202 V CB 1.673 33.316 31.823 -0.300 0.000 1.038 202 V HN 0.869 nan 8.190 nan 0.000 0.446 203 A N 2.242 125.042 122.820 -0.033 0.000 2.459 203 A HA 0.783 5.103 4.320 0.000 0.000 0.296 203 A C -0.622 176.887 177.584 -0.125 0.000 1.039 203 A CA -0.867 51.130 52.037 -0.068 0.000 0.698 203 A CB 1.700 20.648 19.000 -0.086 0.000 1.261 203 A HN 0.709 nan 8.150 nan 0.000 0.405 204 R N 1.220 121.602 120.500 -0.197 0.000 2.221 204 R HA 0.575 4.915 4.340 0.000 0.000 0.327 204 R C -0.078 175.828 176.300 -0.657 0.000 1.033 204 R CA -0.050 55.861 56.100 -0.315 0.000 0.887 204 R CB 1.463 31.605 30.300 -0.263 0.000 1.057 204 R HN 0.847 nan 8.270 nan 0.000 0.455 205 A N 3.826 126.370 122.820 -0.460 0.000 2.260 205 A HA 0.427 4.747 4.320 0.000 0.000 0.314 205 A C 0.299 177.911 177.584 0.046 0.000 1.257 205 A CA -0.556 51.219 52.037 -0.437 0.000 0.871 205 A CB 0.123 18.980 19.000 -0.240 0.000 1.166 205 A HN 0.815 nan 8.150 nan 0.000 0.522 206 F N 1.417 121.730 119.950 0.604 0.000 2.754 206 F HA 0.110 4.637 4.527 0.000 0.000 0.297 206 F C 0.980 176.732 175.800 -0.081 0.000 1.122 206 F CA 0.361 58.537 58.000 0.294 0.000 1.400 206 F CB 0.274 39.364 39.000 0.151 0.000 1.117 206 F HN 0.792 nan 8.300 nan 0.000 0.587 207 N N -3.022 115.715 118.700 0.062 0.000 3.227 207 N HA 0.080 4.820 4.740 0.000 0.000 0.241 207 N C 0.033 175.550 175.510 0.012 0.000 1.480 207 N CA -0.291 52.519 53.050 -0.400 0.000 0.886 207 N CB 0.557 38.900 38.487 -0.239 0.000 1.406 207 N HN -0.307 nan 8.380 nan 0.000 0.514 208 S N -0.200 115.393 115.700 -0.177 0.000 2.365 208 S HA -0.159 4.311 4.470 0.000 0.000 0.225 208 S C 1.213 175.698 174.600 -0.191 0.000 1.039 208 S CA 1.484 59.455 58.200 -0.383 0.000 1.033 208 S CB -0.681 62.141 63.200 -0.631 0.000 0.887 208 S HN 0.615 nan 8.310 nan 0.000 0.447 209 N N 0.519 119.179 118.700 -0.067 0.000 2.166 209 N HA -0.118 4.622 4.740 0.000 0.000 0.186 209 N C 1.578 177.134 175.510 0.078 0.000 1.019 209 N CA 1.036 54.094 53.050 0.012 0.000 0.856 209 N CB -0.646 37.855 38.487 0.024 0.000 0.993 209 N HN 0.642 nan 8.380 nan 0.000 0.426 210 H N 0.666 119.720 119.070 -0.027 0.000 2.293 210 H HA -0.047 4.509 4.556 0.000 0.000 0.300 210 H C 1.163 176.480 175.328 -0.018 0.000 1.082 210 H CA 0.712 56.755 56.048 -0.008 0.000 1.308 210 H CB 0.273 30.040 29.762 0.007 0.000 1.375 210 H HN 0.249 nan 8.280 nan 0.000 0.495 214 L N -0.242 120.992 121.223 0.018 0.000 2.046 214 L HA -0.162 4.178 4.340 0.000 0.000 0.208 214 L C 2.326 179.203 176.870 0.013 0.000 1.077 214 L CA 1.522 56.348 54.840 -0.023 0.000 0.747 214 L CB -0.422 41.555 42.059 -0.136 0.000 0.896 214 L HN 0.151 nan 8.230 nan 0.000 0.432 215 V N -0.145 119.808 119.914 0.065 0.000 2.282 215 V HA -0.358 3.762 4.120 0.000 0.000 0.249 215 V C 2.501 178.619 176.094 0.040 0.000 1.057 215 V CA 1.989 64.329 62.300 0.067 0.000 1.032 215 V CB -0.627 31.285 31.823 0.148 0.000 0.645 215 V HN 0.557 nan 8.190 nan 0.000 0.447 216 Q N -0.658 119.178 119.800 0.060 0.000 2.124 216 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 216 Q C 2.234 178.248 176.000 0.023 0.000 0.977 216 Q CA 1.547 57.378 55.803 0.047 0.000 0.850 216 Q CB -0.237 28.536 28.738 0.058 0.000 0.901 216 Q HN 0.703 nan 8.270 nan 0.000 0.429 217 Q N 0.262 120.073 119.800 0.018 0.000 2.230 217 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 217 Q C 2.094 178.078 176.000 -0.026 0.000 0.963 217 Q CA 0.785 56.590 55.803 0.003 0.000 0.866 217 Q CB -0.101 28.645 28.738 0.013 0.000 0.931 217 Q HN 0.371 nan 8.270 nan 0.000 0.452 218 A N 1.375 124.175 122.820 -0.033 0.000 2.084 218 A HA -0.270 4.050 4.320 0.000 0.000 0.221 218 A C 1.844 179.359 177.584 -0.116 0.000 1.161 218 A CA 1.479 53.474 52.037 -0.071 0.000 0.653 218 A CB -0.427 18.534 19.000 -0.064 0.000 0.802 218 A HN 0.393 nan 8.150 nan 0.000 0.457 219 E N -0.164 119.983 120.200 -0.089 0.000 2.153 219 E HA -0.199 4.151 4.350 0.000 0.000 0.194 219 E C 1.088 177.599 176.600 -0.149 0.000 0.988 219 E CA 1.071 57.392 56.400 -0.133 0.000 0.811 219 E CB -0.072 29.613 29.700 -0.025 0.000 0.746 219 E HN 0.627 nan 8.360 nan 0.000 0.466 220 D N 0.701 121.045 120.400 -0.093 0.000 2.095 220 D HA -0.184 4.456 4.640 0.000 0.000 0.192 220 D C 1.887 178.112 176.300 -0.125 0.000 0.990 220 D CA 0.969 54.920 54.000 -0.082 0.000 0.836 220 D CB -0.167 40.605 40.800 -0.046 0.000 0.979 220 D HN 0.038 nan 8.370 nan 0.000 0.447 221 K N 0.706 121.019 120.400 -0.145 0.000 2.074 221 K HA -0.114 4.206 4.320 0.000 0.000 0.209 221 K C 2.428 178.871 176.600 -0.261 0.000 1.048 221 K CA 0.394 56.553 56.287 -0.214 0.000 0.926 221 K CB -0.631 31.705 32.500 -0.274 0.000 0.713 221 K HN 0.282 nan 8.250 nan 0.000 0.444 222 I N 1.107 121.509 120.570 -0.280 0.000 2.069 222 I HA -0.384 3.786 4.170 0.000 0.000 0.237 222 I C 2.655 178.559 176.117 -0.355 0.000 1.053 222 I CA 1.564 62.648 61.300 -0.360 0.000 1.311 222 I CB -0.392 37.306 38.000 -0.502 0.000 1.030 222 I HN 0.261 nan 8.210 nan 0.000 0.398 223 K N 1.546 121.741 120.400 -0.342 0.000 1.981 223 K HA -0.245 4.075 4.320 0.000 0.000 0.228 223 K C 0.653 177.185 176.600 -0.113 0.000 1.050 223 K CA 1.937 58.106 56.287 -0.196 0.000 1.001 223 K CB -0.298 32.146 32.500 -0.092 0.000 0.738 223 K HN 0.151 nan 8.250 nan 0.000 0.447 224 E N 0.681 120.825 120.200 -0.094 0.000 2.574 224 E HA -0.028 4.322 4.350 0.000 0.000 0.306 224 E C -0.006 176.546 176.600 -0.080 0.000 1.166 224 E CA 0.314 56.675 56.400 -0.064 0.000 1.263 224 E CB 0.050 29.720 29.700 -0.051 0.000 1.078 224 E HN 0.371 nan 8.360 nan 0.000 0.481 225 L N 0.178 121.358 121.223 -0.073 0.000 5.542 225 L HA 0.024 4.364 4.340 0.000 0.000 0.566 225 L C 0.675 177.517 176.870 -0.046 0.000 0.655 225 L CA 0.604 55.403 54.840 -0.067 0.000 2.390 225 L CB -0.606 41.378 42.059 -0.125 0.000 2.032 225 L HN 0.390 nan 8.230 nan 0.000 0.577 226 L N -0.958 120.242 121.223 -0.039 0.000 2.141 226 L HA 0.217 4.557 4.340 0.000 0.000 0.209 226 L C 0.483 177.360 176.870 0.011 0.000 1.094 226 L CA 1.443 56.283 54.840 0.001 0.000 0.763 226 L CB -0.559 41.534 42.059 0.056 0.000 0.908 226 L HN 0.261 nan 8.230 nan 0.000 0.437 227 N N 1.680 120.385 118.700 0.008 0.000 3.331 227 N HA 0.223 4.963 4.740 0.000 0.000 0.303 227 N C -0.694 174.821 175.510 0.008 0.000 1.326 227 N CA 0.205 53.262 53.050 0.011 0.000 1.207 227 N CB 0.597 39.091 38.487 0.012 0.000 1.477 227 N HN 0.381 nan 8.380 nan 0.000 0.541 228 T N -0.593 113.964 114.554 0.006 0.000 2.830 228 T HA 0.061 4.411 4.350 0.000 0.000 0.322 228 T C 0.247 174.949 174.700 0.004 0.000 1.501 228 T CA -0.660 61.446 62.100 0.010 0.000 1.036 228 T CB 1.616 70.492 68.868 0.015 0.000 1.379 228 T HN 0.117 nan 8.240 nan 0.000 0.493 229 D N 0.952 121.355 120.400 0.006 0.000 2.149 229 D HA -0.099 4.541 4.640 0.000 0.000 0.198 229 D C 0.694 176.977 176.300 -0.029 0.000 0.990 229 D CA 1.219 55.214 54.000 -0.008 0.000 0.839 229 D CB 0.105 40.902 40.800 -0.006 0.000 0.948 229 D HN 0.240 nan 8.370 nan 0.000 0.460 230 R N 0.590 121.072 120.500 -0.030 0.000 2.402 230 R HA 0.372 4.712 4.340 0.000 0.000 0.290 230 R C -2.604 173.684 176.300 -0.019 0.000 1.321 230 R CA -1.551 54.513 56.100 -0.060 0.000 1.283 230 R CB 1.925 32.120 30.300 -0.175 0.000 1.111 230 R HN 0.131 nan 8.270 nan 0.000 0.578 231 P HA 0.084 nan 4.420 nan 0.000 0.277 231 P C -0.415 176.863 177.300 -0.036 0.000 1.271 231 P CA -0.562 62.520 63.100 -0.030 0.000 0.795 231 P CB 0.719 32.408 31.700 -0.018 0.000 1.101 232 V N 2.147 122.021 119.914 -0.068 0.000 2.555 232 V HA 0.081 4.201 4.120 0.000 0.000 0.286 232 V C 1.277 177.346 176.094 -0.042 0.000 1.044 232 V CA 0.710 62.968 62.300 -0.069 0.000 1.026 232 V CB 0.159 31.904 31.823 -0.131 0.000 0.981 232 V HN 0.563 nan 8.190 nan 0.000 0.480 233 K N 2.975 123.358 120.400 -0.029 0.000 2.491 233 K HA 0.343 4.663 4.320 0.000 0.000 0.211 233 K C -0.618 175.962 176.600 -0.033 0.000 1.210 233 K CA -0.149 56.123 56.287 -0.024 0.000 1.003 233 K CB 1.169 33.654 32.500 -0.024 0.000 1.009 233 K HN 0.463 nan 8.250 nan 0.000 0.577 234 L N 1.203 122.403 121.223 -0.039 0.000 2.410 234 L HA 0.512 4.852 4.340 0.000 0.000 0.270 234 L C -1.678 175.151 176.870 -0.068 0.000 0.983 234 L CA -0.733 54.072 54.840 -0.058 0.000 0.822 234 L CB 1.846 43.862 42.059 -0.071 0.000 1.285 234 L HN -0.037 nan 8.230 nan 0.000 0.409 235 L N 6.049 127.221 121.223 -0.086 0.000 2.372 235 L HA 0.637 4.977 4.340 0.000 0.000 0.274 235 L C -1.270 175.503 176.870 -0.162 0.000 0.988 235 L CA -0.264 54.509 54.840 -0.112 0.000 0.833 235 L CB 1.254 43.255 42.059 -0.097 0.000 1.236 235 L HN 0.617 nan 8.230 nan 0.000 0.410 236 I N 5.076 125.478 120.570 -0.280 0.000 2.460 236 I HA 0.448 4.618 4.170 0.000 0.000 0.298 236 I C -0.726 175.143 176.117 -0.413 0.000 0.989 236 I CA -0.893 60.140 61.300 -0.444 0.000 1.173 236 I CB 2.058 39.444 38.000 -1.024 0.000 1.338 236 I HN 0.239 nan 8.210 nan 0.000 0.456 237 V N 4.216 123.939 119.914 -0.318 0.000 2.419 237 V HA 0.331 4.451 4.120 0.000 0.000 0.287 237 V C -1.165 174.823 176.094 -0.177 0.000 1.017 237 V CA -0.368 61.818 62.300 -0.190 0.000 0.844 237 V CB 1.563 33.322 31.823 -0.108 0.000 1.011 237 V HN 0.702 nan 8.190 nan 0.000 0.429 238 D N 2.962 123.297 120.400 -0.107 0.000 2.479 238 D HA 0.402 5.042 4.640 0.000 0.000 0.246 238 D C -0.497 175.851 176.300 0.080 0.000 1.336 238 D CA 0.037 54.031 54.000 -0.010 0.000 0.967 238 D CB 2.139 42.954 40.800 0.025 0.000 1.275 238 D HN 0.466 nan 8.370 nan 0.000 0.577 239 S N 2.888 118.604 115.700 0.027 0.000 2.617 239 S HA 0.327 4.797 4.470 0.000 0.000 0.283 239 S C 0.830 175.428 174.600 -0.004 0.000 1.189 239 S CA -0.712 57.492 58.200 0.007 0.000 1.036 239 S CB 1.120 64.341 63.200 0.035 0.000 1.014 239 S HN 0.518 nan 8.310 nan 0.000 0.522 240 L N 4.144 125.375 121.223 0.013 0.000 2.162 240 L HA 0.155 4.495 4.340 0.000 0.000 0.205 240 L C 2.283 179.267 176.870 0.189 0.000 1.086 240 L CA 2.348 57.237 54.840 0.082 0.000 0.778 240 L CB -0.692 41.369 42.059 0.004 0.000 0.928 240 L HN 0.941 nan 8.230 nan 0.000 0.446 241 T N -4.537 110.096 114.554 0.132 0.000 3.037 241 T HA -0.000 4.350 4.350 0.000 0.000 0.252 241 T C 1.983 176.813 174.700 0.217 0.000 1.073 241 T CA 0.700 62.914 62.100 0.190 0.000 1.091 241 T CB -0.399 68.512 68.868 0.070 0.000 0.935 241 T HN 0.319 nan 8.240 nan 0.000 0.488 242 S N 2.002 117.777 115.700 0.125 0.000 2.422 242 S HA -0.403 4.067 4.470 0.000 0.000 0.248 242 S C 1.882 176.599 174.600 0.195 0.000 1.069 242 S CA 2.338 60.606 58.200 0.114 0.000 1.214 242 S CB -1.033 62.173 63.200 0.010 0.000 1.122 242 S HN 0.829 nan 8.310 nan 0.000 0.432 243 H N -1.227 117.886 119.070 0.072 0.000 2.353 243 H HA -0.042 4.514 4.556 0.000 0.000 0.300 243 H C 2.053 177.367 175.328 -0.023 0.000 1.090 243 H CA 1.589 57.619 56.048 -0.030 0.000 1.327 243 H CB -0.271 29.393 29.762 -0.163 0.000 1.383 243 H HN 0.466 nan 8.280 nan 0.000 0.508 244 F N 0.955 121.055 119.950 0.251 0.000 2.126 244 F HA -0.181 4.346 4.527 0.000 0.000 0.299 244 F C 2.598 178.555 175.800 0.262 0.000 1.096 244 F CA 1.361 59.519 58.000 0.265 0.000 1.255 244 F CB -0.080 38.981 39.000 0.103 0.000 0.997 244 F HN 0.107 nan 8.300 nan 0.000 0.479 245 R N -0.598 120.101 120.500 0.332 0.000 2.323 245 R HA 0.056 4.396 4.340 0.000 0.000 0.198 245 R C 1.071 177.476 176.300 0.174 0.000 0.988 245 R CA 1.157 57.389 56.100 0.220 0.000 1.041 245 R CB -0.253 30.137 30.300 0.149 0.000 0.926 245 R HN 0.072 nan 8.270 nan 0.000 0.476 246 S N 0.264 116.063 115.700 0.165 0.000 2.564 246 S HA 0.091 4.561 4.470 0.000 0.000 0.231 246 S C 0.990 175.601 174.600 0.018 0.000 1.067 246 S CA -0.073 58.181 58.200 0.089 0.000 0.908 246 S CB 0.508 63.760 63.200 0.087 0.000 0.809 246 S HN 0.433 nan 8.310 nan 0.000 0.491 247 E N 0.123 120.309 120.200 -0.023 0.000 2.299 247 E HA 0.012 4.362 4.350 0.000 0.000 0.193 247 E C -0.677 175.660 176.600 -0.438 0.000 0.998 247 E CA 0.632 56.875 56.400 -0.262 0.000 0.851 247 E CB 0.119 29.576 29.700 -0.406 0.000 0.795 247 E HN 0.502 nan 8.360 nan 0.000 0.492 248 Y N 0.916 121.244 120.300 0.047 0.000 2.842 248 Y HA 0.380 4.930 4.550 0.000 0.000 0.334 248 Y C -0.190 175.739 175.900 0.048 0.000 1.019 248 Y CA -0.462 57.672 58.100 0.056 0.000 1.258 248 Y CB 0.451 38.967 38.460 0.093 0.000 1.106 248 Y HN -0.154 nan 8.280 nan 0.000 0.545 249 I N 1.959 122.593 120.570 0.107 0.000 2.530 249 I HA 0.764 4.934 4.170 0.000 0.000 0.297 249 I C 0.412 176.570 176.117 0.068 0.000 1.011 249 I CA -0.995 60.354 61.300 0.082 0.000 1.107 249 I CB 2.015 40.043 38.000 0.046 0.000 1.285 249 I HN 0.673 nan 8.210 nan 0.000 0.436 250 G N 4.193 113.031 108.800 0.063 0.000 2.999 250 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 250 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 250 G C -0.327 174.607 174.900 0.057 0.000 1.057 250 G CA -0.845 44.285 45.100 0.049 0.000 0.784 250 G HN 0.743 nan 8.290 nan 0.000 0.575 251 R N 1.428 121.955 120.500 0.044 0.000 2.873 251 R HA 0.385 4.725 4.340 0.000 0.000 0.267 251 R C 1.788 178.115 176.300 0.045 0.000 1.009 251 R CA 1.946 58.070 56.100 0.041 0.000 1.152 251 R CB -0.042 30.274 30.300 0.027 0.000 1.047 251 R HN 2.496 nan 8.270 nan 0.000 0.470 252 G N 0.268 109.094 108.800 0.043 0.000 2.213 252 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 252 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 252 G C 0.413 175.355 174.900 0.071 0.000 0.991 252 G CA 0.606 45.733 45.100 0.045 0.000 0.629 252 G HN 0.858 nan 8.290 nan 0.000 0.517 253 A N -0.990 121.889 122.820 0.098 0.000 2.066 253 A HA 0.658 4.978 4.320 0.000 0.000 0.198 253 A C 1.963 179.624 177.584 0.127 0.000 1.405 253 A CA 1.441 53.587 52.037 0.182 0.000 0.973 253 A CB -0.231 18.926 19.000 0.261 0.000 1.026 253 A HN 1.098 nan 8.150 nan 0.000 0.474 254 L N 0.881 122.152 121.223 0.080 0.000 2.051 254 L HA -0.198 4.142 4.340 0.000 0.000 0.214 254 L C 2.530 179.382 176.870 -0.029 0.000 1.076 254 L CA 2.465 57.319 54.840 0.022 0.000 0.758 254 L CB -0.926 41.144 42.059 0.019 0.000 0.890 254 L HN 0.416 nan 8.230 nan 0.000 0.433 255 A N -0.935 121.878 122.820 -0.013 0.000 1.845 255 A HA -0.290 4.030 4.320 0.000 0.000 0.215 255 A C 2.336 179.887 177.584 -0.056 0.000 1.195 255 A CA 1.818 53.836 52.037 -0.032 0.000 0.616 255 A CB -0.876 18.118 19.000 -0.011 0.000 0.832 255 A HN 0.587 nan 8.150 nan 0.000 0.443 256 E N -0.616 119.567 120.200 -0.030 0.000 2.160 256 E HA -0.240 4.110 4.350 0.000 0.000 0.195 256 E C 2.262 178.735 176.600 -0.211 0.000 0.991 256 E CA 1.131 57.502 56.400 -0.048 0.000 0.810 256 E CB -0.119 29.619 29.700 0.064 0.000 0.742 256 E HN 0.561 nan 8.360 nan 0.000 0.466 257 R N -0.077 120.218 120.500 -0.342 0.000 2.073 257 R HA -0.168 4.172 4.340 0.000 0.000 0.234 257 R C 2.354 178.440 176.300 -0.357 0.000 1.134 257 R CA 1.647 57.390 56.100 -0.595 0.000 0.952 257 R CB 0.002 30.063 30.300 -0.399 0.000 0.850 257 R HN 0.202 nan 8.270 nan 0.000 0.433 258 Q N 0.277 119.937 119.800 -0.233 0.000 2.084 258 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 258 Q C 2.126 178.021 176.000 -0.176 0.000 0.978 258 Q CA 1.319 57.002 55.803 -0.200 0.000 0.844 258 Q CB -0.226 28.424 28.738 -0.147 0.000 0.898 258 Q HN 0.475 nan 8.270 nan 0.000 0.426 259 Q N 0.866 120.584 119.800 -0.137 0.000 2.030 259 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 259 Q C 2.036 177.986 176.000 -0.084 0.000 0.986 259 Q CA 1.299 57.048 55.803 -0.090 0.000 0.843 259 Q CB -0.273 28.430 28.738 -0.057 0.000 0.904 259 Q HN 0.401 nan 8.270 nan 0.000 0.420 260 K N 0.593 120.933 120.400 -0.099 0.000 2.025 260 K HA -0.038 4.282 4.320 0.000 0.000 0.207 260 K C 2.336 178.864 176.600 -0.121 0.000 1.049 260 K CA 0.558 56.826 56.287 -0.032 0.000 0.933 260 K CB -0.250 32.291 32.500 0.070 0.000 0.714 260 K HN 0.080 nan 8.250 nan 0.000 0.438 261 L N 0.836 121.827 121.223 -0.387 0.000 2.021 261 L HA -0.307 4.033 4.340 0.000 0.000 0.215 261 L C 2.493 179.217 176.870 -0.243 0.000 1.074 261 L CA 1.501 55.963 54.840 -0.630 0.000 0.760 261 L CB -0.470 41.190 42.059 -0.664 0.000 0.889 261 L HN 0.262 nan 8.230 nan 0.000 0.433 262 A N -0.542 122.182 122.820 -0.160 0.000 1.859 262 A HA -0.286 4.034 4.320 0.000 0.000 0.217 262 A C 2.339 179.915 177.584 -0.013 0.000 1.198 262 A CA 2.041 54.038 52.037 -0.067 0.000 0.629 262 A CB -0.636 18.327 19.000 -0.063 0.000 0.830 262 A HN 0.265 nan 8.150 nan 0.000 0.446 263 K N -0.637 119.764 120.400 0.001 0.000 2.113 263 K HA -0.217 4.103 4.320 0.000 0.000 0.208 263 K C 1.929 178.584 176.600 0.093 0.000 1.047 263 K CA 2.006 58.319 56.287 0.043 0.000 0.928 263 K CB -0.634 31.897 32.500 0.052 0.000 0.716 263 K HN 0.846 nan 8.250 nan 0.000 0.446 264 H N -0.569 118.484 119.070 -0.028 0.000 2.276 264 H HA -0.120 4.436 4.556 0.000 0.000 0.301 264 H C 1.994 177.299 175.328 -0.038 0.000 1.073 264 H CA 1.322 57.364 56.048 -0.010 0.000 1.311 264 H CB 0.202 29.958 29.762 -0.010 0.000 1.379 264 H HN -0.016 nan 8.280 nan 0.000 0.494 265 L N 1.256 122.417 121.223 -0.102 0.000 2.021 265 L HA -0.209 4.131 4.340 0.000 0.000 0.215 265 L C 2.947 179.785 176.870 -0.054 0.000 1.074 265 L CA 1.895 56.633 54.840 -0.169 0.000 0.760 265 L CB -1.302 40.711 42.059 -0.078 0.000 0.889 265 L HN 0.398 nan 8.230 nan 0.000 0.433 266 A N -1.088 121.763 122.820 0.052 0.000 1.940 266 A HA -0.235 4.085 4.320 0.000 0.000 0.219 266 A C 2.039 179.655 177.584 0.053 0.000 1.176 266 A CA 1.928 54.024 52.037 0.099 0.000 0.631 266 A CB -0.631 18.400 19.000 0.053 0.000 0.814 266 A HN 0.466 nan 8.150 nan 0.000 0.446 267 D N -0.134 120.272 120.400 0.009 0.000 2.178 267 D HA -0.092 4.548 4.640 0.000 0.000 0.201 267 D C 1.956 178.235 176.300 -0.035 0.000 0.980 267 D CA 0.987 54.991 54.000 0.007 0.000 0.842 267 D CB -0.174 40.650 40.800 0.041 0.000 0.948 267 D HN 0.483 nan 8.370 nan 0.000 0.472 268 L N 0.219 121.361 121.223 -0.136 0.000 2.044 268 L HA -0.133 4.207 4.340 0.000 0.000 0.205 268 L C 2.547 179.350 176.870 -0.112 0.000 1.075 268 L CA 0.846 55.576 54.840 -0.184 0.000 0.747 268 L CB -0.521 41.334 42.059 -0.341 0.000 0.903 268 L HN 0.107 nan 8.230 nan 0.000 0.435 269 H N 0.092 119.117 119.070 -0.076 0.000 2.321 269 H HA -0.227 4.329 4.556 0.000 0.000 0.295 269 H C 2.387 177.693 175.328 -0.036 0.000 1.102 269 H CA 1.919 57.934 56.048 -0.055 0.000 1.266 269 H CB -0.154 29.573 29.762 -0.058 0.000 1.363 269 H HN 0.250 nan 8.280 nan 0.000 0.492 270 R N 0.711 121.274 120.500 0.104 0.000 2.082 270 R HA -0.127 4.213 4.340 0.000 0.000 0.234 270 R C 2.612 178.947 176.300 0.058 0.000 1.136 270 R CA 1.426 57.555 56.100 0.050 0.000 0.935 270 R CB -0.378 29.943 30.300 0.035 0.000 0.842 270 R HN 0.224 nan 8.270 nan 0.000 0.430 271 L N 0.496 121.774 121.223 0.092 0.000 2.013 271 L HA -0.205 4.135 4.340 0.000 0.000 0.212 271 L C 2.826 179.795 176.870 0.166 0.000 1.073 271 L CA 1.457 56.414 54.840 0.194 0.000 0.753 271 L CB -0.746 41.379 42.059 0.110 0.000 0.890 271 L HN 0.392 nan 8.230 nan 0.000 0.432 272 A N 0.456 123.318 122.820 0.070 0.000 1.892 272 A HA -0.283 4.037 4.320 0.000 0.000 0.218 272 A C 2.003 179.620 177.584 0.056 0.000 1.188 272 A CA 2.555 54.622 52.037 0.050 0.000 0.631 272 A CB -0.846 18.167 19.000 0.023 0.000 0.822 272 A HN 0.612 nan 8.150 nan 0.000 0.447 273 N N -0.663 118.062 118.700 0.042 0.000 2.220 273 N HA 0.032 4.772 4.740 0.000 0.000 0.182 273 N C 1.611 177.085 175.510 -0.059 0.000 1.023 273 N CA 0.597 53.652 53.050 0.008 0.000 0.856 273 N CB -0.148 38.347 38.487 0.014 0.000 0.997 273 N HN 0.271 nan 8.380 nan 0.000 0.429 274 L N 0.585 121.731 121.223 -0.129 0.000 2.263 274 L HA -0.153 4.187 4.340 0.000 0.000 0.216 274 L C 0.198 176.690 176.870 -0.631 0.000 1.111 274 L CA 2.018 56.615 54.840 -0.405 0.000 0.773 274 L CB -0.461 41.280 42.059 -0.529 0.000 0.906 274 L HN 0.336 nan 8.230 nan 0.000 0.439 275 Y N -1.781 118.512 120.300 -0.013 0.000 2.768 275 Y HA 0.185 4.735 4.550 0.000 0.000 0.249 275 Y C 0.466 176.354 175.900 -0.021 0.000 1.146 275 Y CA -1.022 57.067 58.100 -0.019 0.000 1.171 275 Y CB 0.021 38.465 38.460 -0.026 0.000 1.249 275 Y HN 0.123 nan 8.280 nan 0.000 0.567 276 D N 1.371 121.818 120.400 0.079 0.000 2.686 276 D HA -0.221 4.419 4.640 0.000 0.000 0.235 276 D C -0.557 175.771 176.300 0.046 0.000 1.160 276 D CA 0.702 54.728 54.000 0.044 0.000 0.645 276 D CB -0.874 39.942 40.800 0.027 0.000 1.039 276 D HN 0.430 nan 8.370 nan 0.000 0.423 277 I N -0.063 120.542 120.570 0.058 0.000 2.498 277 I HA 0.545 4.715 4.170 0.000 0.000 0.301 277 I C 0.855 176.973 176.117 0.002 0.000 0.984 277 I CA -0.941 60.374 61.300 0.026 0.000 1.204 277 I CB 1.698 39.714 38.000 0.027 0.000 1.362 277 I HN 0.196 nan 8.210 nan 0.000 0.471 278 A N 5.989 128.800 122.820 -0.016 0.000 2.260 278 A HA 0.593 4.913 4.320 0.000 0.000 0.308 278 A C -0.551 177.019 177.584 -0.024 0.000 1.254 278 A CA -0.396 51.629 52.037 -0.019 0.000 0.874 278 A CB 0.603 19.586 19.000 -0.027 0.000 1.153 278 A HN 0.446 nan 8.150 nan 0.000 0.527 279 V N 3.652 123.548 119.914 -0.030 0.000 2.350 279 V HA 0.340 4.460 4.120 0.000 0.000 0.276 279 V C -0.790 175.297 176.094 -0.012 0.000 1.028 279 V CA -0.172 62.093 62.300 -0.059 0.000 0.860 279 V CB 0.672 32.417 31.823 -0.130 0.000 0.990 279 V HN 0.747 nan 8.190 nan 0.000 0.453 280 F N 6.880 126.714 119.950 -0.194 0.000 2.444 280 F HA 0.747 5.274 4.527 0.000 0.000 0.342 280 F C -0.166 175.506 175.800 -0.214 0.000 1.121 280 F CA -0.707 57.176 58.000 -0.196 0.000 0.997 280 F CB 1.676 40.540 39.000 -0.227 0.000 1.130 280 F HN 0.364 nan 8.300 nan 0.000 0.454 281 V N 2.414 121.917 119.914 -0.685 0.000 2.789 281 V HA 0.835 4.955 4.120 0.000 0.000 0.311 281 V C -0.513 175.244 176.094 -0.562 0.000 1.073 281 V CA -0.448 61.556 62.300 -0.494 0.000 0.921 281 V CB 1.207 32.856 31.823 -0.291 0.000 1.009 281 V HN 0.865 nan 8.190 nan 0.000 0.426 282 T N 0.521 114.873 114.554 -0.336 0.000 2.945 282 T HA 0.619 4.969 4.350 0.000 0.000 0.286 282 T C -0.491 174.175 174.700 -0.057 0.000 1.025 282 T CA -0.537 61.443 62.100 -0.199 0.000 1.039 282 T CB 1.573 70.381 68.868 -0.100 0.000 1.068 282 T HN 1.074 nan 8.240 nan 0.000 0.497 283 N N 1.074 119.797 118.700 0.038 0.000 2.572 283 N HA 0.153 4.893 4.740 0.000 0.000 0.287 283 N C -1.095 174.515 175.510 0.165 0.000 1.136 283 N CA -0.376 52.726 53.050 0.088 0.000 0.900 283 N CB 1.834 40.365 38.487 0.073 0.000 1.484 283 N HN 0.766 nan 8.380 nan 0.000 0.526 284 Q N 2.763 122.651 119.800 0.146 0.000 2.332 284 Q HA 0.347 4.687 4.340 0.000 0.000 0.263 284 Q C -1.400 174.717 176.000 0.195 0.000 0.979 284 Q CA -0.096 55.820 55.803 0.189 0.000 0.885 284 Q CB 1.264 30.119 28.738 0.195 0.000 1.218 284 Q HN 0.387 nan 8.270 nan 0.000 0.405 285 V N 5.423 125.482 119.914 0.241 0.000 2.623 285 V HA 0.258 4.378 4.120 0.000 0.000 0.304 285 V C -0.700 175.517 176.094 0.205 0.000 1.054 285 V CA -0.335 62.101 62.300 0.225 0.000 0.882 285 V CB 1.563 33.543 31.823 0.262 0.000 1.002 285 V HN 1.112 nan 8.190 nan 0.000 0.424 304 I N 2.776 122.750 120.570 -0.995 0.000 2.746 304 I HA 0.494 4.664 4.170 0.000 0.000 0.290 304 I C -2.101 173.550 176.117 -0.776 0.000 1.600 304 I CA -0.418 60.503 61.300 -0.633 0.000 1.019 304 I CB 1.449 39.286 38.000 -0.272 0.000 1.426 304 I HN 0.816 nan 8.210 nan 0.000 0.460 305 L N 4.849 125.813 121.223 -0.433 0.000 2.250 305 L HA 1.056 5.396 4.340 0.000 0.000 0.252 305 L C -0.997 175.782 176.870 -0.151 0.000 1.054 305 L CA -0.706 53.969 54.840 -0.275 0.000 0.856 305 L CB 2.239 44.207 42.059 -0.152 0.000 1.443 305 L HN 0.749 nan 8.230 nan 0.000 0.427 306 A N 0.203 122.966 122.820 -0.095 0.000 3.249 306 A HA 0.185 4.505 4.320 0.000 0.000 0.297 306 A C 1.101 178.685 177.584 -0.001 0.000 1.302 306 A CA -0.308 51.690 52.037 -0.066 0.000 1.074 306 A CB -1.277 17.669 19.000 -0.091 0.000 1.132 306 A HN 0.998 nan 8.150 nan 0.000 0.575 307 H N 1.012 120.043 119.070 -0.066 0.000 2.312 307 H HA -0.239 4.317 4.556 0.000 0.000 0.285 307 H C 1.278 176.609 175.328 0.006 0.000 1.120 307 H CA 2.529 58.557 56.048 -0.032 0.000 1.179 307 H CB -0.100 29.636 29.762 -0.044 0.000 1.349 307 H HN 0.480 nan 8.280 nan 0.000 0.473 308 S N 0.930 116.612 115.700 -0.030 0.000 2.595 308 S HA 0.169 4.639 4.470 0.000 0.000 0.235 308 S C 0.934 175.621 174.600 0.144 0.000 0.974 308 S CA 0.219 58.429 58.200 0.017 0.000 0.942 308 S CB -0.374 62.986 63.200 0.266 0.000 0.766 308 S HN 0.694 nan 8.310 nan 0.000 0.536 309 A N 1.671 124.500 122.820 0.016 0.000 2.566 309 A HA 0.163 4.483 4.320 0.000 0.000 0.245 309 A C 1.426 179.020 177.584 0.017 0.000 1.056 309 A CA 0.204 52.241 52.037 0.000 0.000 0.757 309 A CB -0.057 18.927 19.000 -0.026 0.000 0.979 309 A HN 0.318 nan 8.150 nan 0.000 0.508 310 T N 1.514 116.098 114.554 0.051 0.000 2.867 310 T HA 0.085 4.435 4.350 0.000 0.000 0.268 310 T C 0.347 175.044 174.700 -0.006 0.000 1.057 310 T CA 1.684 63.799 62.100 0.025 0.000 1.136 310 T CB -0.303 68.585 68.868 0.034 0.000 0.874 310 T HN 0.650 nan 8.240 nan 0.000 0.466 311 L N 0.715 121.941 121.223 0.004 0.000 2.526 311 L HA 0.458 4.798 4.340 0.000 0.000 0.263 311 L C -1.742 175.153 176.870 0.042 0.000 0.943 311 L CA -0.717 54.135 54.840 0.020 0.000 0.859 311 L CB 1.865 43.932 42.059 0.015 0.000 1.313 311 L HN -0.165 nan 8.230 nan 0.000 0.406 312 R N 4.454 125.003 120.500 0.082 0.000 2.393 312 R HA 0.769 5.109 4.340 0.000 0.000 0.315 312 R C -1.366 175.008 176.300 0.123 0.000 0.952 312 R CA -0.885 55.307 56.100 0.154 0.000 0.842 312 R CB 2.074 32.532 30.300 0.264 0.000 1.163 312 R HN 0.418 nan 8.270 nan 0.000 0.450 313 V N 3.990 123.923 119.914 0.031 0.000 2.417 313 V HA 0.238 4.358 4.120 0.000 0.000 0.291 313 V C -0.870 175.019 176.094 -0.343 0.000 1.024 313 V CA -0.924 61.337 62.300 -0.065 0.000 0.861 313 V CB 1.208 33.021 31.823 -0.017 0.000 0.985 313 V HN 0.582 nan 8.190 nan 0.000 0.436 314 Y N 7.250 127.215 120.300 -0.558 0.000 2.342 314 Y HA 0.801 5.351 4.550 0.000 0.000 0.334 314 Y C -0.846 174.838 175.900 -0.360 0.000 1.067 314 Y CA -1.675 55.888 58.100 -0.895 0.000 1.128 314 Y CB 1.533 39.562 38.460 -0.718 0.000 1.200 314 Y HN 0.577 nan 8.280 nan 0.000 0.464 315 L N 5.059 125.830 121.223 -0.754 0.000 2.445 315 L HA 0.786 5.126 4.340 0.000 0.000 0.262 315 L C -1.129 175.377 176.870 -0.607 0.000 0.974 315 L CA -1.322 53.148 54.840 -0.616 0.000 0.822 315 L CB 2.146 44.106 42.059 -0.166 0.000 1.339 315 L HN 0.745 nan 8.230 nan 0.000 0.409 316 R N 0.389 120.583 120.500 -0.511 0.000 2.867 316 R HA 0.623 4.963 4.340 0.000 0.000 0.268 316 R C -1.076 175.111 176.300 -0.187 0.000 1.014 316 R CA -0.996 54.940 56.100 -0.272 0.000 0.946 316 R CB 1.774 31.936 30.300 -0.231 0.000 1.208 316 R HN 0.714 nan 8.270 nan 0.000 0.477 317 K N 0.626 120.969 120.400 -0.094 0.000 2.368 317 K HA 0.270 4.590 4.320 0.000 0.000 0.282 317 K C -0.692 175.849 176.600 -0.098 0.000 1.035 317 K CA 0.090 56.324 56.287 -0.089 0.000 0.973 317 K CB 0.832 33.318 32.500 -0.023 0.000 0.957 317 K HN 0.774 nan 8.250 nan 0.000 0.474 318 G N 3.372 112.094 108.800 -0.130 0.000 2.566 318 G HA2 0.321 4.281 3.960 0.000 0.000 0.311 318 G HA3 0.321 4.281 3.960 0.000 0.000 0.311 318 G C -0.988 173.862 174.900 -0.084 0.000 1.322 318 G CA -0.651 44.384 45.100 -0.109 0.000 0.969 318 G HN 0.810 nan 8.290 nan 0.000 0.490 319 K N -0.219 120.148 120.400 -0.054 0.000 1.931 319 K HA -0.238 4.082 4.320 0.000 0.000 0.126 319 K C 1.006 177.585 176.600 -0.035 0.000 1.372 319 K CA 1.525 57.788 56.287 -0.040 0.000 0.483 319 K CB -1.089 31.385 32.500 -0.043 0.000 0.562 319 K HN 0.999 nan 8.250 nan 0.000 0.923 320 G N 0.308 109.088 108.800 -0.034 0.000 2.571 320 G HA2 0.463 4.423 3.960 0.000 0.000 0.327 320 G HA3 0.463 4.423 3.960 0.000 0.000 0.327 320 G C 0.587 175.468 174.900 -0.033 0.000 1.008 320 G CA 0.336 45.420 45.100 -0.026 0.000 1.136 320 G HN 1.174 nan 8.290 nan 0.000 0.444 321 G N 1.380 110.160 108.800 -0.033 0.000 2.295 321 G HA2 -0.258 3.702 3.960 0.000 0.000 0.287 321 G HA3 -0.258 3.702 3.960 0.000 0.000 0.287 321 G C 0.190 175.052 174.900 -0.064 0.000 1.055 321 G CA 0.585 45.664 45.100 -0.035 0.000 0.922 321 G HN 0.775 nan 8.290 nan 0.000 0.503 322 K N -1.235 119.100 120.400 -0.108 0.000 2.508 322 K HA 0.638 4.958 4.320 0.000 0.000 0.260 322 K C -0.263 176.153 176.600 -0.306 0.000 0.949 322 K CA -1.147 55.024 56.287 -0.193 0.000 0.834 322 K CB 1.701 34.103 32.500 -0.163 0.000 1.365 322 K HN 0.118 nan 8.250 nan 0.000 0.437 323 R N 1.355 121.496 120.500 -0.598 0.000 2.589 323 R HA 0.471 4.811 4.340 0.000 0.000 0.293 323 R C -0.725 175.075 176.300 -0.833 0.000 0.963 323 R CA -0.663 55.004 56.100 -0.721 0.000 0.905 323 R CB 1.155 30.961 30.300 -0.824 0.000 1.144 323 R HN 0.484 nan 8.270 nan 0.000 0.459 324 I N 1.991 122.285 120.570 -0.459 0.000 2.436 324 I HA 0.653 4.823 4.170 0.000 0.000 0.289 324 I C -0.816 175.170 176.117 -0.219 0.000 1.010 324 I CA -0.436 60.690 61.300 -0.289 0.000 1.098 324 I CB 1.377 39.262 38.000 -0.192 0.000 1.266 324 I HN 0.758 nan 8.210 nan 0.000 0.434 325 A N 8.040 130.817 122.820 -0.071 0.000 2.247 325 A HA 0.904 5.224 4.320 0.000 0.000 0.313 325 A C -0.294 177.260 177.584 -0.049 0.000 1.109 325 A CA -0.690 51.310 52.037 -0.060 0.000 0.890 325 A CB 1.060 20.111 19.000 0.085 0.000 1.239 325 A HN 0.785 nan 8.150 nan 0.000 0.506 326 R N 0.148 120.634 120.500 -0.024 0.000 4.200 326 R HA 0.196 4.536 4.340 0.000 0.000 0.288 326 R C -2.032 174.307 176.300 0.065 0.000 1.035 326 R CA -0.530 55.591 56.100 0.035 0.000 1.305 326 R CB -0.083 30.257 30.300 0.067 0.000 1.269 326 R HN 0.574 nan 8.270 nan 0.000 0.508 327 L N 4.185 125.443 121.223 0.059 0.000 2.492 327 L HA 0.162 4.502 4.340 0.000 0.000 0.280 327 L C 0.458 177.387 176.870 0.098 0.000 1.240 327 L CA 0.580 55.462 54.840 0.070 0.000 0.831 327 L CB 0.148 42.243 42.059 0.061 0.000 1.100 327 L HN 0.473 nan 8.230 nan 0.000 0.505 328 I N 1.592 122.230 120.570 0.115 0.000 2.555 328 I HA 0.398 4.568 4.170 0.000 0.000 0.275 328 I C -0.145 176.029 176.117 0.095 0.000 1.082 328 I CA 0.324 61.699 61.300 0.125 0.000 1.167 328 I CB 0.662 38.776 38.000 0.189 0.000 1.312 328 I HN 0.581 nan 8.210 nan 0.000 0.493 329 D N 2.866 123.311 120.400 0.075 0.000 4.199 329 D HA 0.710 5.350 4.640 0.000 0.000 0.160 329 D C 0.505 176.837 176.300 0.054 0.000 1.723 329 D CA 1.125 55.162 54.000 0.062 0.000 1.124 329 D CB 0.303 41.142 40.800 0.065 0.000 2.455 329 D HN 0.195 nan 8.370 nan 0.000 0.420 330 A N -1.371 121.482 122.820 0.055 0.000 3.564 330 A HA 0.169 4.489 4.320 0.000 0.000 0.195 330 A C -2.308 175.303 177.584 0.045 0.000 1.299 330 A CA 0.264 52.327 52.037 0.044 0.000 1.184 330 A CB -1.295 17.726 19.000 0.035 0.000 0.831 330 A HN 0.358 nan 8.150 nan 0.000 0.398 331 P HA 0.445 nan 4.420 nan 0.000 0.285 331 P C -0.660 176.721 177.300 0.135 0.000 1.259 331 P CA 0.943 64.075 63.100 0.054 0.000 0.794 331 P CB 0.428 32.161 31.700 0.055 0.000 0.940 332 H N 1.303 120.379 119.070 0.009 0.000 3.190 332 H HA -0.109 4.447 4.556 0.000 0.000 0.360 332 H C -0.562 174.771 175.328 0.010 0.000 1.196 332 H CA 0.229 56.281 56.048 0.007 0.000 1.178 332 H CB -1.165 28.602 29.762 0.007 0.000 1.579 332 H HN 0.409 nan 8.280 nan 0.000 0.416 333 L N -0.309 120.974 121.223 0.100 0.000 1.598 333 L HA -0.103 4.237 4.340 0.000 0.000 0.349 333 L C -1.718 175.179 176.870 0.046 0.000 1.071 333 L CA 0.059 54.941 54.840 0.070 0.000 1.192 333 L CB -0.680 41.425 42.059 0.078 0.000 0.360 333 L HN 0.345 nan 8.230 nan 0.000 0.094 334 P HA 0.043 nan 4.420 nan 0.000 0.274 334 P C -0.713 176.606 177.300 0.032 0.000 1.248 334 P CA 0.276 63.393 63.100 0.027 0.000 0.827 334 P CB 0.487 32.202 31.700 0.024 0.000 0.972 335 E N -0.475 119.742 120.200 0.028 0.000 3.074 335 E HA 0.437 4.787 4.350 0.000 0.000 0.287 335 E C -0.098 176.519 176.600 0.028 0.000 1.194 335 E CA -0.189 56.230 56.400 0.031 0.000 0.836 335 E CB 0.892 30.610 29.700 0.029 0.000 1.468 335 E HN 0.705 nan 8.360 nan 0.000 0.383 336 G N 1.015 109.833 108.800 0.030 0.000 3.039 336 G HA2 0.542 4.502 3.960 0.000 0.000 0.202 336 G HA3 0.542 4.502 3.960 0.000 0.000 0.202 336 G C -0.748 174.169 174.900 0.028 0.000 1.151 336 G CA -0.368 44.747 45.100 0.026 0.000 0.836 336 G HN 0.123 nan 8.290 nan 0.000 0.598 337 E N -1.315 118.898 120.200 0.022 0.000 2.429 337 E HA 0.620 4.970 4.350 0.000 0.000 0.276 337 E C -1.200 175.412 176.600 0.021 0.000 0.953 337 E CA -1.003 55.407 56.400 0.017 0.000 0.787 337 E CB 2.646 32.348 29.700 0.003 0.000 1.307 337 E HN 0.715 nan 8.360 nan 0.000 0.458 338 A N 1.202 124.040 122.820 0.029 0.000 2.374 338 A HA 0.616 4.936 4.320 0.000 0.000 0.305 338 A C -1.031 176.592 177.584 0.066 0.000 1.053 338 A CA -0.542 51.533 52.037 0.064 0.000 0.726 338 A CB 1.187 20.247 19.000 0.100 0.000 1.229 338 A HN 0.250 nan 8.150 nan 0.000 0.431 339 V N 2.546 122.486 119.914 0.043 0.000 2.630 339 V HA 0.852 4.972 4.120 0.000 0.000 0.305 339 V C -0.313 175.828 176.094 0.078 0.000 1.046 339 V CA -0.216 62.055 62.300 -0.049 0.000 0.934 339 V CB 1.082 32.862 31.823 -0.071 0.000 1.003 339 V HN 1.090 nan 8.190 nan 0.000 0.451 340 F N 0.591 120.524 119.950 -0.029 0.000 3.052 340 F HA 0.883 5.410 4.527 0.000 0.000 0.323 340 F C -0.516 175.271 175.800 -0.021 0.000 1.178 340 F CA -0.815 57.171 58.000 -0.023 0.000 0.892 340 F CB 1.356 40.341 39.000 -0.025 0.000 1.416 340 F HN 0.505 nan 8.300 nan 0.000 0.488 341 S N 0.657 116.546 115.700 0.316 0.000 2.651 341 S HA 0.808 5.278 4.470 0.000 0.000 0.279 341 S C -1.512 173.234 174.600 0.244 0.000 1.148 341 S CA -0.917 57.378 58.200 0.158 0.000 0.837 341 S CB 1.948 65.184 63.200 0.061 0.000 1.138 341 S HN 0.761 nan 8.310 nan 0.000 0.478 342 I N 2.673 123.327 120.570 0.140 0.000 2.321 342 I HA 0.551 4.721 4.170 0.000 0.000 0.291 342 I C 0.459 176.613 176.117 0.062 0.000 0.998 342 I CA -0.148 61.222 61.300 0.116 0.000 1.227 342 I CB 0.438 38.494 38.000 0.094 0.000 1.368 342 I HN 1.096 nan 8.210 nan 0.000 0.466 343 T N 2.361 116.945 114.554 0.049 0.000 2.626 343 T HA 0.461 4.811 4.350 0.000 0.000 0.299 343 T C -0.365 174.344 174.700 0.015 0.000 1.181 343 T CA -0.902 61.214 62.100 0.027 0.000 1.053 343 T CB 1.202 70.086 68.868 0.027 0.000 1.566 343 T HN 0.318 nan 8.240 nan 0.000 0.486 344 E N 0.843 121.047 120.200 0.007 0.000 2.409 344 E HA 0.450 4.800 4.350 0.000 0.000 0.257 344 E C 0.128 176.732 176.600 0.006 0.000 1.150 344 E CA -0.303 56.097 56.400 0.000 0.000 0.942 344 E CB 0.143 29.842 29.700 -0.003 0.000 0.979 344 E HN 0.797 nan 8.360 nan 0.000 0.447 345 K N -0.283 120.120 120.400 0.005 0.000 3.553 345 K HA -0.263 4.057 4.320 0.000 0.000 0.303 345 K C 1.001 177.606 176.600 0.008 0.000 1.327 345 K CA 0.462 56.753 56.287 0.006 0.000 0.983 345 K CB -1.959 30.544 32.500 0.004 0.000 1.275 345 K HN 0.869 nan 8.250 nan 0.000 0.453 346 G N 0.788 109.597 108.800 0.015 0.000 3.377 346 G HA2 -0.355 3.605 3.960 0.000 0.000 0.304 346 G HA3 -0.355 3.605 3.960 0.000 0.000 0.304 346 G C 0.130 175.045 174.900 0.026 0.000 1.366 346 G CA 0.437 45.551 45.100 0.024 0.000 1.020 346 G HN 0.214 nan 8.290 nan 0.000 0.621 347 I N 2.804 123.366 120.570 -0.013 0.000 2.460 347 I HA 0.638 4.808 4.170 0.000 0.000 0.298 347 I C 0.262 176.365 176.117 -0.024 0.000 0.989 347 I CA -0.329 60.951 61.300 -0.033 0.000 1.173 347 I CB 1.713 39.567 38.000 -0.243 0.000 1.338 347 I HN 0.871 nan 8.210 nan 0.000 0.456 348 E N 3.979 124.204 120.200 0.042 0.000 2.445 348 E HA 0.662 5.012 4.350 0.000 0.000 0.279 348 E C -1.654 174.994 176.600 0.080 0.000 1.018 348 E CA -0.716 55.705 56.400 0.034 0.000 0.816 348 E CB 2.478 32.196 29.700 0.030 0.000 1.356 348 E HN 0.571 nan 8.360 nan 0.000 0.462 349 D N 0.000 120.431 120.400 0.051 0.000 6.856 349 D HA 0.000 4.640 4.640 0.000 0.000 0.175 349 D CA 0.000 54.036 54.000 0.060 0.000 0.868 349 D CB 0.000 40.853 40.800 0.089 0.000 0.688 349 D HN 0.000 nan 8.370 nan 0.000 0.683