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 1zkn_1_D DATA FIRST_RESID 79 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQ 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 79 I HA 0.000 nan 4.170 nan 0.000 0.288 79 I C 0.000 176.077 176.117 -0.067 0.000 1.063 79 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 79 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 80 P HA 0.061 nan 4.420 nan 0.000 0.269 80 P C 0.890 178.110 177.300 -0.135 0.000 1.211 80 P CA -0.017 63.026 63.100 -0.095 0.000 0.781 80 P CB 1.012 32.669 31.700 -0.071 0.000 0.877 81 R N 0.298 120.661 120.500 -0.229 0.000 2.113 81 R HA -0.165 4.220 4.340 0.075 0.000 0.244 81 R C 1.150 177.236 176.300 -0.357 0.000 1.142 81 R CA 1.732 57.591 56.100 -0.403 0.000 0.953 81 R CB -0.352 29.491 30.300 -0.762 0.000 0.860 81 R HN 0.426 nan 8.270 nan 0.000 0.438 82 F N -1.002 118.980 119.950 0.052 0.000 2.641 82 F HA 0.363 4.935 4.527 0.074 0.000 0.302 82 F C 1.407 177.193 175.800 -0.024 0.000 1.098 82 F CA 0.342 58.400 58.000 0.096 0.000 1.318 82 F CB 0.978 40.013 39.000 0.058 0.000 1.035 82 F HN 0.376 nan 8.300 nan 0.000 0.551 83 G N -0.102 108.630 108.800 -0.114 0.000 2.213 83 G HA2 -0.204 3.801 3.960 0.075 0.000 0.236 83 G HA3 -0.204 3.801 3.960 0.075 0.000 0.236 83 G C -0.153 174.671 174.900 -0.127 0.000 0.991 83 G CA 0.057 44.963 45.100 -0.322 0.000 0.629 83 G HN 0.199 nan 8.290 nan 0.000 0.517 84 V N 0.499 120.399 119.914 -0.023 0.000 3.012 84 V HA 0.469 4.634 4.120 0.075 0.000 0.307 84 V C 0.158 176.264 176.094 0.020 0.000 1.166 84 V CA -1.402 60.895 62.300 -0.005 0.000 0.974 84 V CB 1.978 33.807 31.823 0.010 0.000 1.040 84 V HN 0.333 nan 8.190 nan 0.000 0.428 85 K N 1.364 121.766 120.400 0.003 0.000 2.355 85 K HA 0.565 4.930 4.320 0.075 0.000 0.270 85 K C -0.157 176.461 176.600 0.030 0.000 1.003 85 K CA 0.176 56.468 56.287 0.008 0.000 0.957 85 K CB 0.881 33.380 32.500 -0.003 0.000 0.939 85 K HN 0.787 nan 8.250 nan 0.000 0.482 86 T N 0.537 115.114 114.554 0.039 0.000 3.841 86 T HA 0.022 4.417 4.350 0.075 0.000 0.428 86 T C 0.090 174.820 174.700 0.051 0.000 1.447 86 T CA -0.740 61.390 62.100 0.050 0.000 1.135 86 T CB 0.590 69.507 68.868 0.081 0.000 1.389 86 T HN 0.750 nan 8.240 nan 0.000 0.461 87 E N 2.925 123.145 120.200 0.034 0.000 2.358 87 E HA -0.001 4.394 4.350 0.075 0.000 0.195 87 E C 1.075 177.699 176.600 0.040 0.000 1.010 87 E CA 0.207 56.625 56.400 0.030 0.000 0.856 87 E CB 0.204 29.914 29.700 0.017 0.000 0.795 87 E HN 0.497 nan 8.360 nan 0.000 0.504 88 Q N 1.001 120.828 119.800 0.045 0.000 2.322 88 Q HA 0.003 4.388 4.340 0.075 0.000 0.203 88 Q C 1.269 177.317 176.000 0.081 0.000 0.923 88 Q CA 0.142 55.972 55.803 0.044 0.000 0.949 88 Q CB 0.368 29.121 28.738 0.025 0.000 1.039 88 Q HN 0.473 nan 8.270 nan 0.000 0.496 89 E N 1.069 121.343 120.200 0.123 0.000 2.169 89 E HA -0.242 4.153 4.350 0.075 0.000 0.202 89 E C 0.810 177.580 176.600 0.283 0.000 1.016 89 E CA 1.485 58.037 56.400 0.252 0.000 0.817 89 E CB 0.345 30.155 29.700 0.182 0.000 0.736 89 E HN 0.387 nan 8.360 nan 0.000 0.462 90 D N -0.257 120.236 120.400 0.154 0.000 2.104 90 D HA -0.155 4.531 4.640 0.075 0.000 0.194 90 D C 2.042 178.400 176.300 0.096 0.000 0.994 90 D CA 1.357 55.432 54.000 0.125 0.000 0.830 90 D CB -0.184 40.658 40.800 0.071 0.000 0.959 90 D HN 0.183 nan 8.370 nan 0.000 0.452 91 V N 1.518 121.466 119.914 0.057 0.000 2.667 91 V HA -0.129 4.036 4.120 0.075 0.000 0.252 91 V C 2.496 178.578 176.094 -0.020 0.000 1.065 91 V CA 0.628 62.938 62.300 0.017 0.000 1.083 91 V CB -0.323 31.501 31.823 0.002 0.000 0.692 91 V HN 0.175 nan 8.190 nan 0.000 0.468 92 L N 0.139 121.344 121.223 -0.030 0.000 2.093 92 L HA -0.102 4.283 4.340 0.075 0.000 0.208 92 L C 2.585 179.228 176.870 -0.377 0.000 1.085 92 L CA 1.529 56.251 54.840 -0.197 0.000 0.755 92 L CB -0.413 41.520 42.059 -0.210 0.000 0.904 92 L HN 0.365 nan 8.230 nan 0.000 0.435 93 A N 0.169 122.889 122.820 -0.167 0.000 1.902 93 A HA -0.278 4.087 4.320 0.075 0.000 0.217 93 A C 2.207 179.777 177.584 -0.022 0.000 1.181 93 A CA 1.964 53.992 52.037 -0.016 0.000 0.623 93 A CB -0.465 18.776 19.000 0.400 0.000 0.818 93 A HN 0.353 nan 8.150 nan 0.000 0.443 94 K N 0.215 120.618 120.400 0.005 0.000 2.032 94 K HA -0.176 4.189 4.320 0.075 0.000 0.209 94 K C 1.810 178.406 176.600 -0.007 0.000 1.048 94 K CA 2.007 58.301 56.287 0.012 0.000 0.927 94 K CB -0.231 32.279 32.500 0.016 0.000 0.712 94 K HN 0.434 nan 8.250 nan 0.000 0.441 95 E N 0.506 120.683 120.200 -0.039 0.000 2.047 95 E HA -0.133 4.262 4.350 0.075 0.000 0.191 95 E C 2.106 178.669 176.600 -0.060 0.000 0.987 95 E CA 1.122 57.508 56.400 -0.024 0.000 0.799 95 E CB -0.313 29.363 29.700 -0.041 0.000 0.752 95 E HN 0.364 nan 8.360 nan 0.000 0.449 96 L N 1.055 122.190 121.223 -0.147 0.000 2.353 96 L HA -0.148 4.237 4.340 0.075 0.000 0.220 96 L C 2.060 178.901 176.870 -0.049 0.000 1.133 96 L CA 0.764 55.518 54.840 -0.144 0.000 0.798 96 L CB -0.332 41.550 42.059 -0.295 0.000 0.922 96 L HN 0.123 nan 8.230 nan 0.000 0.445 97 E N -0.112 120.079 120.200 -0.016 0.000 2.338 97 E HA -0.175 4.220 4.350 0.075 0.000 0.197 97 E C 0.676 177.290 176.600 0.023 0.000 1.007 97 E CA 0.686 57.098 56.400 0.021 0.000 0.849 97 E CB 0.073 29.792 29.700 0.032 0.000 0.774 97 E HN 0.481 nan 8.360 nan 0.000 0.506 98 D N 0.245 120.649 120.400 0.007 0.000 2.325 98 D HA -0.032 4.653 4.640 0.075 0.000 0.225 98 D C 1.501 177.808 176.300 0.012 0.000 1.096 98 D CA 0.060 54.062 54.000 0.005 0.000 0.844 98 D CB 0.604 41.388 40.800 -0.027 0.000 0.925 98 D HN -0.002 nan 8.370 nan 0.000 0.513 99 V N 1.266 121.194 119.914 0.023 0.000 2.568 99 V HA -0.221 3.944 4.120 0.075 0.000 0.253 99 V C 1.154 177.344 176.094 0.159 0.000 1.072 99 V CA 1.587 63.915 62.300 0.046 0.000 1.084 99 V CB -0.183 31.646 31.823 0.011 0.000 0.676 99 V HN 0.157 nan 8.190 nan 0.000 0.469 100 N N 0.131 118.926 118.700 0.158 0.000 2.322 100 N HA 0.105 4.890 4.740 0.075 0.000 0.194 100 N C 0.139 175.717 175.510 0.114 0.000 1.126 100 N CA 0.276 53.428 53.050 0.171 0.000 0.845 100 N CB 0.182 38.747 38.487 0.129 0.000 0.976 100 N HN 0.579 nan 8.380 nan 0.000 0.475 101 K N -0.145 120.313 120.400 0.096 0.000 2.164 101 K HA 0.179 4.544 4.320 0.075 0.000 0.258 101 K C -0.494 176.182 176.600 0.127 0.000 0.951 101 K CA -0.708 55.638 56.287 0.099 0.000 0.844 101 K CB 1.862 34.390 32.500 0.046 0.000 1.099 101 K HN 0.064 nan 8.250 nan 0.000 0.435 102 W N 2.394 123.667 121.300 -0.045 0.000 2.368 102 W HA 0.127 4.833 4.660 0.076 0.000 0.316 102 W C 0.331 176.802 176.519 -0.081 0.000 1.375 102 W CA 1.228 58.536 57.345 -0.061 0.000 1.261 102 W CB 0.623 30.042 29.460 -0.067 0.000 1.298 102 W HN 0.971 nan 8.180 nan 0.000 0.539 103 G N 4.518 113.149 108.800 -0.281 0.000 2.141 103 G HA2 -0.266 3.739 3.960 0.075 0.000 0.164 103 G HA3 -0.266 3.739 3.960 0.075 0.000 0.164 103 G C -0.582 174.146 174.900 -0.286 0.000 1.009 103 G CA -0.271 44.692 45.100 -0.229 0.000 0.677 103 G HN 0.606 nan 8.290 nan 0.000 0.508 104 L N 1.662 122.732 121.223 -0.255 0.000 2.506 104 L HA 0.390 4.775 4.340 0.075 0.000 0.281 104 L C 0.691 177.407 176.870 -0.257 0.000 1.228 104 L CA -0.173 54.518 54.840 -0.249 0.000 0.850 104 L CB 0.145 42.112 42.059 -0.153 0.000 1.110 104 L HN 0.298 nan 8.230 nan 0.000 0.496 105 H N 5.402 124.437 119.070 -0.059 0.000 2.970 105 H HA 0.048 4.649 4.556 0.075 0.000 0.226 105 H C 1.283 176.556 175.328 -0.091 0.000 1.909 105 H CA 0.252 56.272 56.048 -0.046 0.000 1.388 105 H CB 0.176 29.921 29.762 -0.027 0.000 1.773 105 H HN 0.673 nan 8.280 nan 0.000 0.559 106 V N 1.633 121.489 119.914 -0.096 0.000 2.392 106 V HA -0.289 3.876 4.120 0.075 0.000 0.249 106 V C 1.626 177.565 176.094 -0.258 0.000 1.059 106 V CA 1.705 63.876 62.300 -0.217 0.000 1.051 106 V CB -0.509 31.134 31.823 -0.300 0.000 0.658 106 V HN 0.352 nan 8.190 nan 0.000 0.455 107 F N 0.441 120.345 119.950 -0.078 0.000 2.134 107 F HA -0.071 4.500 4.527 0.074 0.000 0.299 107 F C 2.545 178.289 175.800 -0.095 0.000 1.097 107 F CA 1.978 59.899 58.000 -0.132 0.000 1.264 107 F CB -0.801 38.076 39.000 -0.205 0.000 1.001 107 F HN 0.136 nan 8.300 nan 0.000 0.479 108 R N 1.040 121.603 120.500 0.104 0.000 2.081 108 R HA -0.091 4.295 4.340 0.075 0.000 0.235 108 R C 2.022 178.316 176.300 -0.010 0.000 1.131 108 R CA 1.486 57.599 56.100 0.023 0.000 0.960 108 R CB -1.046 29.247 30.300 -0.012 0.000 0.856 108 R HN 0.339 nan 8.270 nan 0.000 0.436 109 I N 0.336 120.892 120.570 -0.024 0.000 2.286 109 I HA -0.235 3.980 4.170 0.075 0.000 0.248 109 I C 2.198 178.279 176.117 -0.060 0.000 1.115 109 I CA 1.239 62.501 61.300 -0.064 0.000 1.392 109 I CB -0.370 37.576 38.000 -0.090 0.000 1.065 109 I HN 0.302 nan 8.210 nan 0.000 0.418 110 A N 0.612 123.401 122.820 -0.051 0.000 1.902 110 A HA -0.220 4.145 4.320 0.075 0.000 0.217 110 A C 2.204 179.776 177.584 -0.020 0.000 1.181 110 A CA 1.663 53.676 52.037 -0.039 0.000 0.623 110 A CB -0.515 18.469 19.000 -0.025 0.000 0.818 110 A HN 0.454 nan 8.150 nan 0.000 0.443 111 E N -0.045 120.150 120.200 -0.009 0.000 2.047 111 E HA -0.133 4.262 4.350 0.075 0.000 0.191 111 E C 1.972 178.562 176.600 -0.017 0.000 0.987 111 E CA 1.189 57.582 56.400 -0.011 0.000 0.799 111 E CB -0.367 29.325 29.700 -0.013 0.000 0.752 111 E HN 0.611 nan 8.360 nan 0.000 0.449 112 L N 1.319 122.527 121.223 -0.024 0.000 2.131 112 L HA -0.129 4.256 4.340 0.075 0.000 0.210 112 L C 2.529 179.392 176.870 -0.012 0.000 1.092 112 L CA 1.230 56.057 54.840 -0.021 0.000 0.759 112 L CB -0.397 41.640 42.059 -0.037 0.000 0.903 112 L HN 0.170 nan 8.230 nan 0.000 0.435 113 S N -0.830 114.857 115.700 -0.021 0.000 2.593 113 S HA 0.176 4.691 4.470 0.075 0.000 0.217 113 S C 1.342 175.940 174.600 -0.003 0.000 0.966 113 S CA 0.248 58.443 58.200 -0.007 0.000 0.914 113 S CB 0.304 63.489 63.200 -0.024 0.000 0.776 113 S HN 0.500 nan 8.310 nan 0.000 0.523 114 G N 2.077 110.873 108.800 -0.007 0.000 2.291 114 G HA2 -0.292 3.713 3.960 0.075 0.000 0.271 114 G HA3 -0.292 3.713 3.960 0.075 0.000 0.271 114 G C 0.178 175.072 174.900 -0.011 0.000 1.099 114 G CA 0.036 45.132 45.100 -0.007 0.000 0.919 114 G HN 0.999 nan 8.290 nan 0.000 0.496 115 N N -1.460 117.231 118.700 -0.015 0.000 2.776 115 N HA -0.187 4.598 4.740 0.075 0.000 0.249 115 N C 0.845 176.339 175.510 -0.027 0.000 1.111 115 N CA 1.586 54.625 53.050 -0.018 0.000 0.711 115 N CB -0.447 38.035 38.487 -0.010 0.000 1.065 115 N HN 0.667 nan 8.380 nan 0.000 0.556 116 R N -0.338 120.144 120.500 -0.031 0.000 2.865 116 R HA 0.253 4.638 4.340 0.075 0.000 0.370 116 R C -1.666 174.603 176.300 -0.052 0.000 1.168 116 R CA -0.917 55.161 56.100 -0.037 0.000 1.058 116 R CB 0.583 30.869 30.300 -0.023 0.000 1.419 116 R HN 0.386 nan 8.270 nan 0.000 0.580 117 P HA -0.170 nan 4.420 nan 0.000 0.216 117 P C 1.407 178.646 177.300 -0.100 0.000 1.153 117 P CA 0.696 63.740 63.100 -0.093 0.000 0.848 117 P CB 0.370 32.000 31.700 -0.117 0.000 0.787 118 L N 0.040 121.191 121.223 -0.120 0.000 2.046 118 L HA -0.076 4.309 4.340 0.075 0.000 0.208 118 L C 2.297 179.124 176.870 -0.071 0.000 1.077 118 L CA 2.277 57.042 54.840 -0.125 0.000 0.747 118 L CB -1.758 40.194 42.059 -0.180 0.000 0.896 118 L HN -0.080 nan 8.230 nan 0.000 0.432 119 T N -0.573 113.947 114.554 -0.057 0.000 2.674 119 T HA -0.165 4.230 4.350 0.075 0.000 0.265 119 T C 1.943 176.651 174.700 0.013 0.000 1.039 119 T CA 2.118 64.197 62.100 -0.034 0.000 1.150 119 T CB -0.596 68.247 68.868 -0.041 0.000 0.864 119 T HN 0.399 nan 8.240 nan 0.000 0.427 120 V N 0.183 120.107 119.914 0.016 0.000 2.427 120 V HA -0.034 4.131 4.120 0.075 0.000 0.248 120 V C 2.266 178.401 176.094 0.068 0.000 1.051 120 V CA 1.330 63.675 62.300 0.075 0.000 1.048 120 V CB -1.044 30.799 31.823 0.032 0.000 0.666 120 V HN 0.459 nan 8.190 nan 0.000 0.456 121 I N -0.690 119.878 120.570 -0.003 0.000 2.252 121 I HA -0.154 4.061 4.170 0.075 0.000 0.245 121 I C 2.885 179.008 176.117 0.010 0.000 1.102 121 I CA 1.740 63.025 61.300 -0.025 0.000 1.385 121 I CB -0.305 37.655 38.000 -0.067 0.000 1.064 121 I HN 0.258 nan 8.210 nan 0.000 0.414 122 M N -0.235 119.381 119.600 0.027 0.000 2.086 122 M HA -0.243 4.282 4.480 0.075 0.000 0.261 122 M C 2.489 178.850 176.300 0.102 0.000 1.067 122 M CA 1.896 57.237 55.300 0.070 0.000 1.116 122 M CB -1.376 31.217 32.600 -0.012 0.000 1.348 122 M HN 0.289 nan 8.290 nan 0.000 0.407 123 H N 0.293 119.347 119.070 -0.027 0.000 2.319 123 H HA -0.112 4.489 4.556 0.075 0.000 0.299 123 H C 1.759 177.151 175.328 0.106 0.000 1.092 123 H CA 2.652 58.705 56.048 0.008 0.000 1.302 123 H CB -0.230 29.542 29.762 0.018 0.000 1.373 123 H HN 0.271 nan 8.280 nan 0.000 0.497 124 T N 0.582 115.156 114.554 0.033 0.000 2.684 124 T HA -0.125 4.271 4.350 0.075 0.000 0.267 124 T C 2.246 176.920 174.700 -0.043 0.000 1.036 124 T CA 1.672 63.760 62.100 -0.020 0.000 1.148 124 T CB -0.290 68.591 68.868 0.023 0.000 0.863 124 T HN 0.304 nan 8.240 nan 0.000 0.436 125 I N -0.064 120.486 120.570 -0.033 0.000 2.315 125 I HA -0.114 4.101 4.170 0.075 0.000 0.248 125 I C 1.989 178.129 176.117 0.039 0.000 1.117 125 I CA 1.184 62.410 61.300 -0.123 0.000 1.404 125 I CB -0.322 37.547 38.000 -0.218 0.000 1.071 125 I HN 0.144 nan 8.210 nan 0.000 0.419 126 F N 0.938 120.841 119.950 -0.078 0.000 2.146 126 F HA -0.207 4.366 4.527 0.077 0.000 0.298 126 F C 2.721 178.494 175.800 -0.044 0.000 1.096 126 F CA 1.276 59.265 58.000 -0.019 0.000 1.275 126 F CB -0.582 38.426 39.000 0.014 0.000 1.008 126 F HN 0.076 nan 8.300 nan 0.000 0.480 127 Q N 0.072 119.900 119.800 0.048 0.000 2.016 127 Q HA -0.235 4.150 4.340 0.075 0.000 0.200 127 Q C 2.256 178.259 176.000 0.005 0.000 0.978 127 Q CA 1.699 57.489 55.803 -0.021 0.000 0.833 127 Q CB -0.766 27.894 28.738 -0.130 0.000 0.895 127 Q HN 0.538 nan 8.270 nan 0.000 0.427 128 E N 0.863 121.065 120.200 0.003 0.000 2.130 128 E HA -0.185 4.210 4.350 0.075 0.000 0.196 128 E C 1.554 178.180 176.600 0.043 0.000 0.998 128 E CA 1.129 57.546 56.400 0.028 0.000 0.806 128 E CB 0.086 29.806 29.700 0.033 0.000 0.738 128 E HN 0.162 nan 8.360 nan 0.000 0.459 129 R N -0.030 120.487 120.500 0.029 0.000 2.310 129 R HA 0.014 4.399 4.340 0.075 0.000 0.202 129 R C 0.068 176.372 176.300 0.006 0.000 0.933 129 R CA 0.615 56.731 56.100 0.028 0.000 1.054 129 R CB 0.187 30.492 30.300 0.008 0.000 0.985 129 R HN 0.163 nan 8.270 nan 0.000 0.489 130 D N 0.067 120.474 120.400 0.012 0.000 2.837 130 D HA -0.186 4.499 4.640 0.075 0.000 0.230 130 D C 0.461 176.768 176.300 0.011 0.000 1.152 130 D CA 0.493 54.501 54.000 0.012 0.000 0.736 130 D CB -0.985 39.815 40.800 -0.001 0.000 1.084 130 D HN 0.261 nan 8.370 nan 0.000 0.429 131 L N -0.770 120.465 121.223 0.020 0.000 2.217 131 L HA -0.090 4.295 4.340 0.075 0.000 0.211 131 L C 2.346 179.348 176.870 0.219 0.000 1.107 131 L CA 0.483 55.374 54.840 0.085 0.000 0.783 131 L CB -0.228 41.734 42.059 -0.161 0.000 0.919 131 L HN 0.187 nan 8.230 nan 0.000 0.442 132 L N 0.009 121.362 121.223 0.217 0.000 2.056 132 L HA -0.205 4.180 4.340 0.075 0.000 0.207 132 L C 2.619 179.570 176.870 0.134 0.000 1.078 132 L CA 1.637 56.612 54.840 0.224 0.000 0.749 132 L CB -0.581 41.591 42.059 0.189 0.000 0.901 132 L HN 0.178 nan 8.230 nan 0.000 0.433 133 K N -0.720 119.722 120.400 0.069 0.000 2.031 133 K HA -0.138 4.227 4.320 0.075 0.000 0.205 133 K C 2.044 178.620 176.600 -0.040 0.000 1.049 133 K CA 1.740 58.038 56.287 0.018 0.000 0.939 133 K CB -0.138 32.362 32.500 0.000 0.000 0.717 133 K HN 0.187 nan 8.250 nan 0.000 0.438 134 T N 0.325 114.807 114.554 -0.120 0.000 2.759 134 T HA -0.118 4.277 4.350 0.075 0.000 0.269 134 T C 0.919 175.311 174.700 -0.512 0.000 1.042 134 T CA 1.349 63.233 62.100 -0.359 0.000 1.140 134 T CB -0.163 68.381 68.868 -0.540 0.000 0.864 134 T HN 0.170 nan 8.240 nan 0.000 0.455 135 F N 0.789 120.770 119.950 0.052 0.000 2.639 135 F HA 0.400 4.974 4.527 0.077 0.000 0.302 135 F C 0.759 176.603 175.800 0.074 0.000 1.097 135 F CA -0.777 57.266 58.000 0.071 0.000 1.294 135 F CB -0.222 38.842 39.000 0.106 0.000 1.027 135 F HN -0.075 nan 8.300 nan 0.000 0.550 136 K N 0.982 121.474 120.400 0.153 0.000 3.148 136 K HA -0.215 4.150 4.320 0.075 0.000 0.267 136 K C -0.409 176.269 176.600 0.130 0.000 0.996 136 K CA 0.351 56.706 56.287 0.114 0.000 0.737 136 K CB -1.938 30.615 32.500 0.088 0.000 1.308 136 K HN 0.334 nan 8.250 nan 0.000 0.470 137 I N 2.378 123.044 120.570 0.159 0.000 2.301 137 I HA 0.148 4.363 4.170 0.075 0.000 0.292 137 I C -1.522 174.650 176.117 0.092 0.000 1.046 137 I CA -2.242 59.133 61.300 0.125 0.000 1.282 137 I CB 0.419 38.519 38.000 0.166 0.000 1.409 137 I HN -0.078 nan 8.210 nan 0.000 0.484 138 P HA -0.041 nan 4.420 nan 0.000 0.268 138 P C 0.891 178.221 177.300 0.051 0.000 1.204 138 P CA 0.066 63.196 63.100 0.050 0.000 0.768 138 P CB 1.675 33.395 31.700 0.033 0.000 0.842 139 V N 3.137 123.089 119.914 0.063 0.000 2.332 139 V HA -0.254 3.911 4.120 0.075 0.000 0.248 139 V C 1.993 178.106 176.094 0.033 0.000 1.055 139 V CA 2.778 65.123 62.300 0.075 0.000 1.038 139 V CB -0.924 30.957 31.823 0.097 0.000 0.651 139 V HN 0.653 nan 8.190 nan 0.000 0.450 140 D N -1.712 118.699 120.400 0.017 0.000 2.178 140 D HA -0.154 4.531 4.640 0.075 0.000 0.202 140 D C 1.935 178.236 176.300 0.001 0.000 0.974 140 D CA 1.783 55.782 54.000 -0.001 0.000 0.841 140 D CB -0.829 39.972 40.800 0.001 0.000 0.953 140 D HN 0.470 nan 8.370 nan 0.000 0.478 141 T N 0.941 115.499 114.554 0.008 0.000 2.777 141 T HA -0.079 4.316 4.350 0.075 0.000 0.266 141 T C 1.876 176.579 174.700 0.005 0.000 1.040 141 T CA 0.906 63.009 62.100 0.006 0.000 1.141 141 T CB -0.349 68.515 68.868 -0.007 0.000 0.868 141 T HN 0.079 nan 8.240 nan 0.000 0.444 142 L N 1.208 122.424 121.223 -0.013 0.000 2.012 142 L HA 0.021 4.406 4.340 0.075 0.000 0.210 142 L C 2.151 179.010 176.870 -0.018 0.000 1.073 142 L CA 1.611 56.423 54.840 -0.045 0.000 0.748 142 L CB -0.648 41.375 42.059 -0.061 0.000 0.891 142 L HN 0.263 nan 8.230 nan 0.000 0.431 143 I N -1.117 119.435 120.570 -0.029 0.000 2.226 143 I HA -0.288 3.927 4.170 0.075 0.000 0.245 143 I C 2.192 178.290 176.117 -0.033 0.000 1.100 143 I CA 1.610 62.874 61.300 -0.061 0.000 1.374 143 I CB -0.707 37.226 38.000 -0.112 0.000 1.057 143 I HN 0.298 nan 8.210 nan 0.000 0.413 144 T N -0.031 114.519 114.554 -0.006 0.000 2.746 144 T HA -0.249 4.146 4.350 0.075 0.000 0.267 144 T C 1.775 176.480 174.700 0.009 0.000 1.039 144 T CA 1.544 63.646 62.100 0.003 0.000 1.142 144 T CB -0.457 68.422 68.868 0.019 0.000 0.866 144 T HN 0.350 nan 8.240 nan 0.000 0.444 145 Y N 1.849 122.116 120.300 -0.056 0.000 2.114 145 Y HA -0.075 4.523 4.550 0.079 0.000 0.284 145 Y C 2.038 177.916 175.900 -0.037 0.000 1.143 145 Y CA 1.111 59.180 58.100 -0.051 0.000 1.135 145 Y CB -0.585 37.822 38.460 -0.089 0.000 0.980 145 Y HN 0.102 nan 8.280 nan 0.000 0.499 146 L N -0.518 120.674 121.223 -0.052 0.000 2.012 146 L HA -0.324 4.061 4.340 0.075 0.000 0.210 146 L C 2.600 179.387 176.870 -0.138 0.000 1.073 146 L CA 1.978 56.753 54.840 -0.108 0.000 0.748 146 L CB -0.612 41.416 42.059 -0.051 0.000 0.891 146 L HN 0.346 nan 8.230 nan 0.000 0.431 147 M N -1.033 118.508 119.600 -0.097 0.000 2.117 147 M HA -0.184 4.341 4.480 0.075 0.000 0.262 147 M C 2.309 178.572 176.300 -0.062 0.000 1.065 147 M CA 1.985 57.246 55.300 -0.065 0.000 1.114 147 M CB -0.567 32.006 32.600 -0.045 0.000 1.361 147 M HN 0.256 nan 8.290 nan 0.000 0.408 148 T N 1.111 115.600 114.554 -0.108 0.000 2.708 148 T HA -0.151 4.244 4.350 0.075 0.000 0.266 148 T C 1.663 176.327 174.700 -0.060 0.000 1.037 148 T CA 1.302 63.362 62.100 -0.067 0.000 1.146 148 T CB -0.375 68.407 68.868 -0.143 0.000 0.865 148 T HN 0.246 nan 8.240 nan 0.000 0.435 149 L N 1.482 122.510 121.223 -0.325 0.000 1.994 149 L HA -0.051 4.334 4.340 0.075 0.000 0.208 149 L C 2.453 179.367 176.870 0.074 0.000 1.071 149 L CA 2.061 56.750 54.840 -0.251 0.000 0.745 149 L CB -0.781 41.021 42.059 -0.429 0.000 0.892 149 L HN 0.286 nan 8.230 nan 0.000 0.431 150 E N -0.814 119.417 120.200 0.051 0.000 2.085 150 E HA -0.264 4.131 4.350 0.075 0.000 0.194 150 E C 1.660 178.356 176.600 0.160 0.000 0.994 150 E CA 1.556 58.029 56.400 0.121 0.000 0.801 150 E CB -0.105 29.595 29.700 -0.001 0.000 0.743 150 E HN 0.546 nan 8.360 nan 0.000 0.453 151 D N -0.593 119.864 120.400 0.095 0.000 2.263 151 D HA -0.124 4.561 4.640 0.075 0.000 0.208 151 D C 0.867 177.145 176.300 -0.038 0.000 0.971 151 D CA 0.953 54.970 54.000 0.028 0.000 0.867 151 D CB -0.147 40.649 40.800 -0.007 0.000 0.929 151 D HN 0.377 nan 8.370 nan 0.000 0.492 152 H N -1.759 117.339 119.070 0.046 0.000 2.526 152 H HA 0.159 4.740 4.556 0.042 0.000 0.274 152 H C -0.418 174.932 175.328 0.036 0.000 0.999 152 H CA -0.055 56.008 56.048 0.024 0.000 1.157 152 H CB -0.108 29.617 29.762 -0.062 0.000 1.407 152 H HN 0.088 nan 8.280 nan 0.000 0.568 153 Y N 0.379 120.766 120.300 0.146 0.000 2.334 153 Y HA 0.178 4.782 4.550 0.089 0.000 0.328 153 Y C 0.499 176.547 175.900 0.246 0.000 1.130 153 Y CA -0.621 57.564 58.100 0.142 0.000 1.163 153 Y CB 0.691 39.176 38.460 0.042 0.000 1.207 153 Y HN 0.241 nan 8.280 nan 0.000 0.471 154 H N 1.991 121.162 119.070 0.169 0.000 2.742 154 H HA 0.247 4.847 4.556 0.074 0.000 0.302 154 H C 0.408 175.796 175.328 0.100 0.000 1.069 154 H CA -0.089 56.023 56.048 0.107 0.000 1.446 154 H CB 1.355 31.179 29.762 0.104 0.000 1.462 154 H HN 0.953 nan 8.280 nan 0.000 0.499 155 A N 3.357 126.275 122.820 0.163 0.000 2.067 155 A HA -0.169 4.196 4.320 0.075 0.000 0.219 155 A C 1.766 179.404 177.584 0.091 0.000 1.158 155 A CA 1.365 53.461 52.037 0.099 0.000 0.661 155 A CB -0.117 18.911 19.000 0.048 0.000 0.801 155 A HN 0.863 nan 8.150 nan 0.000 0.452 156 D N -0.706 119.760 120.400 0.109 0.000 2.340 156 D HA 0.055 4.740 4.640 0.075 0.000 0.220 156 D C 0.012 176.381 176.300 0.115 0.000 1.039 156 D CA 0.143 54.198 54.000 0.091 0.000 0.866 156 D CB -0.143 40.701 40.800 0.073 0.000 0.913 156 D HN 0.148 nan 8.370 nan 0.000 0.523 157 V N 1.655 121.661 119.914 0.153 0.000 2.364 157 V HA 0.337 4.502 4.120 0.075 0.000 0.272 157 V C 1.522 177.678 176.094 0.102 0.000 1.036 157 V CA -0.240 62.144 62.300 0.139 0.000 0.880 157 V CB 1.036 32.958 31.823 0.166 0.000 0.991 157 V HN 0.187 nan 8.190 nan 0.000 0.460 158 A N 4.244 127.114 122.820 0.083 0.000 1.933 158 A HA -0.182 4.183 4.320 0.075 0.000 0.218 158 A C 1.765 179.408 177.584 0.098 0.000 1.175 158 A CA 1.989 54.067 52.037 0.068 0.000 0.628 158 A CB -0.298 18.726 19.000 0.041 0.000 0.814 158 A HN 0.913 nan 8.150 nan 0.000 0.444 159 Y N -1.180 119.074 120.300 -0.076 0.000 2.569 159 Y HA 0.219 4.813 4.550 0.074 0.000 0.278 159 Y C 0.747 176.474 175.900 -0.289 0.000 1.130 159 Y CA 0.402 58.392 58.100 -0.183 0.000 1.280 159 Y CB 0.132 38.334 38.460 -0.431 0.000 1.379 159 Y HN 0.352 nan 8.280 nan 0.000 0.508 160 H N 2.148 121.111 119.070 -0.179 0.000 3.220 160 H HA 0.182 4.783 4.556 0.075 0.000 0.225 160 H C -0.736 174.582 175.328 -0.017 0.000 1.869 160 H CA 0.035 55.919 56.048 -0.274 0.000 1.428 160 H CB -1.041 28.339 29.762 -0.638 0.000 1.792 160 H HN 0.401 nan 8.280 nan 0.000 0.595 161 N N -0.836 117.895 118.700 0.052 0.000 3.091 161 N HA 0.046 4.831 4.740 0.075 0.000 0.329 161 N C 1.029 176.416 175.510 -0.206 0.000 1.430 161 N CA -0.958 52.169 53.050 0.130 0.000 0.755 161 N CB 0.361 38.899 38.487 0.085 0.000 1.626 161 N HN 0.117 nan 8.380 nan 0.000 0.614 162 N N 0.169 118.694 118.700 -0.293 0.000 2.272 162 N HA -0.143 4.642 4.740 0.075 0.000 0.185 162 N C 1.125 176.416 175.510 -0.365 0.000 1.014 162 N CA 1.252 53.963 53.050 -0.565 0.000 0.870 162 N CB -0.474 37.863 38.487 -0.249 0.000 0.975 162 N HN 0.672 nan 8.380 nan 0.000 0.433 163 I N 0.313 120.778 120.570 -0.175 0.000 2.353 163 I HA -0.202 4.013 4.170 0.075 0.000 0.248 163 I C 2.595 178.680 176.117 -0.054 0.000 1.119 163 I CA 1.248 62.487 61.300 -0.101 0.000 1.417 163 I CB -0.505 37.480 38.000 -0.027 0.000 1.078 163 I HN 0.183 nan 8.210 nan 0.000 0.421 164 H N 1.629 120.576 119.070 -0.207 0.000 2.357 164 H HA -0.076 4.524 4.556 0.073 0.000 0.301 164 H C 2.147 177.254 175.328 -0.369 0.000 1.082 164 H CA 1.642 57.414 56.048 -0.460 0.000 1.342 164 H CB -0.024 29.306 29.762 -0.720 0.000 1.389 164 H HN 0.248 nan 8.280 nan 0.000 0.511 165 A N 1.101 123.613 122.820 -0.513 0.000 1.883 165 A HA -0.094 4.271 4.320 0.075 0.000 0.217 165 A C 2.674 180.038 177.584 -0.367 0.000 1.186 165 A CA 2.016 53.748 52.037 -0.507 0.000 0.624 165 A CB -1.487 17.000 19.000 -0.856 0.000 0.822 165 A HN 0.640 nan 8.150 nan 0.000 0.444 166 A N -0.176 122.447 122.820 -0.328 0.000 1.902 166 A HA -0.213 4.152 4.320 0.075 0.000 0.217 166 A C 1.857 179.304 177.584 -0.228 0.000 1.181 166 A CA 2.265 54.165 52.037 -0.229 0.000 0.623 166 A CB -0.729 18.153 19.000 -0.196 0.000 0.818 166 A HN 0.560 nan 8.150 nan 0.000 0.443 167 D N -0.462 119.773 120.400 -0.275 0.000 2.097 167 D HA -0.122 4.563 4.640 0.075 0.000 0.195 167 D C 1.794 177.887 176.300 -0.345 0.000 0.989 167 D CA 1.628 55.449 54.000 -0.298 0.000 0.827 167 D CB -0.134 40.461 40.800 -0.342 0.000 0.966 167 D HN 0.150 nan 8.370 nan 0.000 0.456 168 V N -0.189 119.471 119.914 -0.423 0.000 2.358 168 V HA -0.185 3.980 4.120 0.075 0.000 0.246 168 V C 2.640 178.594 176.094 -0.234 0.000 1.047 168 V CA 1.154 63.227 62.300 -0.379 0.000 1.035 168 V CB -0.353 31.165 31.823 -0.509 0.000 0.658 168 V HN 0.140 nan 8.190 nan 0.000 0.452 169 V N -0.217 119.587 119.914 -0.183 0.000 2.261 169 V HA -0.304 3.861 4.120 0.075 0.000 0.246 169 V C 2.567 178.647 176.094 -0.024 0.000 1.047 169 V CA 2.359 64.612 62.300 -0.077 0.000 1.015 169 V CB -0.656 31.137 31.823 -0.050 0.000 0.642 169 V HN 0.554 nan 8.190 nan 0.000 0.446 170 Q N -0.082 119.683 119.800 -0.059 0.000 2.096 170 Q HA -0.196 4.189 4.340 0.075 0.000 0.204 170 Q C 2.385 178.405 176.000 0.034 0.000 0.982 170 Q CA 2.355 58.158 55.803 0.000 0.000 0.850 170 Q CB -0.238 28.456 28.738 -0.073 0.000 0.901 170 Q HN 0.663 nan 8.270 nan 0.000 0.422 171 S N -0.052 115.591 115.700 -0.094 0.000 2.368 171 S HA -0.102 4.413 4.470 0.075 0.000 0.225 171 S C 1.986 176.657 174.600 0.118 0.000 1.030 171 S CA 1.615 59.771 58.200 -0.074 0.000 0.999 171 S CB -0.401 62.638 63.200 -0.268 0.000 0.844 171 S HN 0.467 nan 8.310 nan 0.000 0.459 172 T N 0.731 115.304 114.554 0.031 0.000 2.746 172 T HA -0.157 4.238 4.350 0.075 0.000 0.267 172 T C 1.720 176.476 174.700 0.093 0.000 1.039 172 T CA 1.770 63.886 62.100 0.027 0.000 1.142 172 T CB -0.464 68.386 68.868 -0.029 0.000 0.866 172 T HN 0.590 nan 8.240 nan 0.000 0.444 173 H N 0.974 120.064 119.070 0.033 0.000 2.352 173 H HA -0.046 4.555 4.556 0.075 0.000 0.299 173 H C 1.940 177.325 175.328 0.095 0.000 1.097 173 H CA 1.550 57.630 56.048 0.053 0.000 1.311 173 H CB -0.569 29.218 29.762 0.042 0.000 1.377 173 H HN 0.164 nan 8.280 nan 0.000 0.504 174 V N 0.566 120.480 119.914 -0.000 0.000 2.323 174 V HA -0.205 3.961 4.120 0.075 0.000 0.244 174 V C 2.769 178.904 176.094 0.069 0.000 1.041 174 V CA 1.666 63.978 62.300 0.020 0.000 1.025 174 V CB -0.654 31.352 31.823 0.304 0.000 0.656 174 V HN 0.394 nan 8.190 nan 0.000 0.451 175 L N -0.600 120.715 121.223 0.155 0.000 2.079 175 L HA -0.211 4.174 4.340 0.075 0.000 0.210 175 L C 2.420 179.384 176.870 0.156 0.000 1.081 175 L CA 1.530 56.463 54.840 0.155 0.000 0.752 175 L CB -0.554 41.548 42.059 0.073 0.000 0.896 175 L HN 0.308 nan 8.230 nan 0.000 0.433 176 L N -0.836 120.439 121.223 0.086 0.000 2.191 176 L HA -0.168 4.217 4.340 0.075 0.000 0.212 176 L C 2.175 179.096 176.870 0.086 0.000 1.103 176 L CA 0.893 55.793 54.840 0.100 0.000 0.769 176 L CB -0.253 41.839 42.059 0.055 0.000 0.908 176 L HN 0.209 nan 8.230 nan 0.000 0.438 177 S N -1.975 113.728 115.700 0.005 0.000 2.593 177 S HA -0.014 4.501 4.470 0.075 0.000 0.217 177 S C 0.892 175.503 174.600 0.018 0.000 0.966 177 S CA -0.027 58.165 58.200 -0.014 0.000 0.914 177 S CB -0.148 62.988 63.200 -0.106 0.000 0.776 177 S HN 0.301 nan 8.310 nan 0.000 0.523 178 T N 3.498 118.087 114.554 0.058 0.000 2.928 178 T HA 0.093 4.488 4.350 0.075 0.000 0.305 178 T C -1.621 173.092 174.700 0.022 0.000 1.035 178 T CA -1.409 60.720 62.100 0.049 0.000 1.145 178 T CB 0.668 69.599 68.868 0.105 0.000 0.963 178 T HN -0.005 nan 8.240 nan 0.000 0.545 179 P HA -0.149 nan 4.420 nan 0.000 0.216 179 P C 1.211 178.493 177.300 -0.029 0.000 1.154 179 P CA 1.428 64.516 63.100 -0.020 0.000 0.865 179 P CB 0.003 31.684 31.700 -0.032 0.000 0.789 180 A N -1.362 121.432 122.820 -0.044 0.000 2.125 180 A HA -0.109 4.256 4.320 0.075 0.000 0.219 180 A C 1.802 179.346 177.584 -0.066 0.000 1.156 180 A CA 1.261 53.257 52.037 -0.069 0.000 0.671 180 A CB -1.271 17.664 19.000 -0.108 0.000 0.794 180 A HN 0.202 nan 8.150 nan 0.000 0.459 181 L N -0.667 120.544 121.223 -0.021 0.000 2.857 181 L HA 0.189 4.574 4.340 0.075 0.000 0.249 181 L C 0.558 177.424 176.870 -0.008 0.000 1.172 181 L CA -0.315 54.519 54.840 -0.010 0.000 0.980 181 L CB 0.081 42.222 42.059 0.138 0.000 1.299 181 L HN 0.391 nan 8.230 nan 0.000 0.535 182 E N 1.580 121.771 120.200 -0.015 0.000 2.493 182 E HA 0.119 4.514 4.350 0.075 0.000 0.255 182 E C 1.143 177.725 176.600 -0.030 0.000 0.999 182 E CA 0.776 57.172 56.400 -0.008 0.000 0.934 182 E CB 0.504 30.197 29.700 -0.012 0.000 0.940 182 E HN 0.325 nan 8.360 nan 0.000 0.473 183 A N 2.859 125.673 122.820 -0.009 0.000 3.153 183 A HA -0.240 4.125 4.320 0.075 0.000 0.265 183 A C 1.170 178.710 177.584 -0.074 0.000 1.212 183 A CA 1.130 53.154 52.037 -0.022 0.000 1.018 183 A CB -2.098 16.886 19.000 -0.027 0.000 1.130 183 A HN 0.496 nan 8.150 nan 0.000 0.873 184 V N -1.613 118.211 119.914 -0.149 0.000 2.323 184 V HA 0.040 4.205 4.120 0.075 0.000 0.244 184 V C 1.311 177.148 176.094 -0.428 0.000 1.041 184 V CA 1.943 64.028 62.300 -0.359 0.000 1.025 184 V CB -0.466 30.997 31.823 -0.600 0.000 0.656 184 V HN 0.524 nan 8.190 nan 0.000 0.451 185 F N 0.874 120.834 119.950 0.017 0.000 2.379 185 F HA 0.454 5.027 4.527 0.077 0.000 0.332 185 F C 1.056 176.879 175.800 0.037 0.000 1.096 185 F CA -0.929 57.087 58.000 0.028 0.000 1.105 185 F CB 0.701 39.722 39.000 0.035 0.000 1.189 185 F HN 0.011 nan 8.300 nan 0.000 0.515 186 T N -2.055 112.650 114.554 0.252 0.000 2.754 186 T HA 0.101 4.496 4.350 0.075 0.000 0.286 186 T C 0.859 175.672 174.700 0.189 0.000 0.997 186 T CA -0.696 61.507 62.100 0.171 0.000 0.982 186 T CB 0.718 69.677 68.868 0.152 0.000 1.027 186 T HN 0.529 nan 8.240 nan 0.000 0.529 187 D N -0.195 120.311 120.400 0.176 0.000 2.178 187 D HA -0.071 4.614 4.640 0.075 0.000 0.201 187 D C 1.890 178.417 176.300 0.378 0.000 0.980 187 D CA 0.724 54.868 54.000 0.241 0.000 0.842 187 D CB -0.118 40.769 40.800 0.144 0.000 0.948 187 D HN 0.358 nan 8.370 nan 0.000 0.472 188 L N 1.375 122.814 121.223 0.361 0.000 2.093 188 L HA -0.107 4.278 4.340 0.075 0.000 0.208 188 L C 1.990 178.894 176.870 0.055 0.000 1.085 188 L CA 1.612 56.562 54.840 0.182 0.000 0.755 188 L CB -0.284 41.869 42.059 0.157 0.000 0.904 188 L HN -0.082 nan 8.230 nan 0.000 0.435 189 E N -0.594 119.671 120.200 0.107 0.000 2.106 189 E HA -0.196 4.199 4.350 0.075 0.000 0.192 189 E C 2.287 178.879 176.600 -0.013 0.000 0.984 189 E CA 1.388 57.822 56.400 0.056 0.000 0.806 189 E CB -0.143 29.646 29.700 0.148 0.000 0.750 189 E HN 0.518 nan 8.360 nan 0.000 0.458 190 I N 0.805 121.403 120.570 0.046 0.000 2.226 190 I HA -0.247 3.968 4.170 0.075 0.000 0.245 190 I C 2.424 178.541 176.117 0.001 0.000 1.100 190 I CA 0.554 61.868 61.300 0.023 0.000 1.374 190 I CB -0.090 37.960 38.000 0.083 0.000 1.057 190 I HN 0.151 nan 8.210 nan 0.000 0.413 191 L N 1.094 122.311 121.223 -0.010 0.000 2.083 191 L HA -0.136 4.250 4.340 0.075 0.000 0.209 191 L C 2.513 179.399 176.870 0.026 0.000 1.083 191 L CA 2.085 56.885 54.840 -0.067 0.000 0.752 191 L CB -0.724 41.176 42.059 -0.266 0.000 0.899 191 L HN 0.171 nan 8.230 nan 0.000 0.433 192 A N -0.371 122.445 122.820 -0.008 0.000 1.877 192 A HA -0.078 4.287 4.320 0.075 0.000 0.216 192 A C 2.470 180.108 177.584 0.090 0.000 1.186 192 A CA 1.806 53.876 52.037 0.054 0.000 0.620 192 A CB -1.238 17.770 19.000 0.013 0.000 0.822 192 A HN 0.571 nan 8.150 nan 0.000 0.443 193 A N -0.108 122.717 122.820 0.008 0.000 1.902 193 A HA -0.099 4.266 4.320 0.075 0.000 0.217 193 A C 2.146 179.749 177.584 0.033 0.000 1.181 193 A CA 1.614 53.637 52.037 -0.022 0.000 0.623 193 A CB -0.606 18.329 19.000 -0.108 0.000 0.818 193 A HN 0.508 nan 8.150 nan 0.000 0.443 194 I N -2.156 118.463 120.570 0.080 0.000 2.202 194 I HA -0.188 4.027 4.170 0.075 0.000 0.242 194 I C 2.362 178.612 176.117 0.223 0.000 1.091 194 I CA 1.494 62.876 61.300 0.137 0.000 1.368 194 I CB -0.356 37.729 38.000 0.142 0.000 1.058 194 I HN 0.430 nan 8.210 nan 0.000 0.410 195 F N 1.948 121.986 119.950 0.146 0.000 2.134 195 F HA -0.204 4.368 4.527 0.075 0.000 0.299 195 F C 2.478 178.337 175.800 0.099 0.000 1.097 195 F CA 1.325 59.431 58.000 0.178 0.000 1.264 195 F CB -0.410 38.729 39.000 0.231 0.000 1.001 195 F HN -0.002 nan 8.300 nan 0.000 0.479 196 A N -0.456 122.414 122.820 0.083 0.000 1.908 196 A HA -0.201 4.164 4.320 0.075 0.000 0.218 196 A C 2.376 179.931 177.584 -0.047 0.000 1.181 196 A CA 2.195 54.217 52.037 -0.025 0.000 0.627 196 A CB -1.320 17.712 19.000 0.053 0.000 0.818 196 A HN 0.441 nan 8.150 nan 0.000 0.445 197 S N -0.193 115.486 115.700 -0.036 0.000 2.382 197 S HA -0.029 4.486 4.470 0.075 0.000 0.228 197 S C 2.277 176.896 174.600 0.032 0.000 1.027 197 S CA 1.146 59.305 58.200 -0.069 0.000 0.991 197 S CB -0.457 62.684 63.200 -0.097 0.000 0.823 197 S HN 0.812 nan 8.310 nan 0.000 0.469 198 A N 1.764 124.569 122.820 -0.026 0.000 1.933 198 A HA -0.015 4.350 4.320 0.075 0.000 0.218 198 A C 2.069 179.643 177.584 -0.016 0.000 1.175 198 A CA 1.462 53.477 52.037 -0.037 0.000 0.628 198 A CB -0.658 18.326 19.000 -0.027 0.000 0.814 198 A HN 0.689 nan 8.150 nan 0.000 0.444 199 I N -3.403 117.063 120.570 -0.174 0.000 3.968 199 I HA 0.069 4.284 4.170 0.075 0.000 0.328 199 I C 1.914 177.959 176.117 -0.121 0.000 1.290 199 I CA 0.710 61.897 61.300 -0.189 0.000 1.163 199 I CB -0.534 37.180 38.000 -0.477 0.000 1.024 199 I HN 0.478 nan 8.210 nan 0.000 0.413 200 H N 0.921 119.922 119.070 -0.115 0.000 2.518 200 H HA -0.153 4.451 4.556 0.080 0.000 0.294 200 H C 0.132 175.297 175.328 -0.273 0.000 1.083 200 H CA 1.645 57.635 56.048 -0.097 0.000 1.264 200 H CB -0.213 29.518 29.762 -0.051 0.000 1.370 200 H HN 0.422 nan 8.280 nan 0.000 0.560 201 D N 0.695 120.556 120.400 -0.899 0.000 2.556 201 D HA 0.113 4.798 4.640 0.075 0.000 0.237 201 D C -0.044 175.798 176.300 -0.764 0.000 1.296 201 D CA -0.289 53.075 54.000 -1.060 0.000 0.807 201 D CB 0.835 41.370 40.800 -0.443 0.000 1.084 201 D HN 0.112 nan 8.370 nan 0.000 0.510 202 V N 1.556 120.994 119.914 -0.792 0.000 2.694 202 V HA -0.054 4.111 4.120 0.075 0.000 0.306 202 V C 0.704 176.546 176.094 -0.419 0.000 1.054 202 V CA 0.932 62.562 62.300 -1.117 0.000 1.161 202 V CB 0.679 32.095 31.823 -0.678 0.000 0.916 202 V HN 0.389 nan 8.190 nan 0.000 0.490 203 D N 3.015 123.167 120.400 -0.414 0.000 2.870 203 D HA -0.227 4.458 4.640 0.075 0.000 0.228 203 D C 0.098 176.303 176.300 -0.158 0.000 1.147 203 D CA 1.258 55.193 54.000 -0.107 0.000 0.757 203 D CB -1.419 39.431 40.800 0.083 0.000 1.091 203 D HN 0.871 nan 8.370 nan 0.000 0.429 204 H N 0.006 118.900 119.070 -0.293 0.000 2.848 204 H HA 0.169 4.770 4.556 0.074 0.000 0.317 204 H C -1.501 173.600 175.328 -0.379 0.000 1.046 204 H CA -0.605 55.368 56.048 -0.124 0.000 1.470 204 H CB 1.329 31.062 29.762 -0.049 0.000 1.483 204 H HN 0.133 nan 8.280 nan 0.000 0.548 205 P HA 0.068 nan 4.420 nan 0.000 0.245 205 P C 0.628 178.039 177.300 0.184 0.000 1.206 205 P CA 1.197 64.337 63.100 0.066 0.000 0.781 205 P CB 0.568 32.305 31.700 0.062 0.000 0.994 206 G N -0.294 108.755 108.800 0.414 0.000 2.141 206 G HA2 -0.163 3.842 3.960 0.075 0.000 0.242 206 G HA3 -0.163 3.842 3.960 0.075 0.000 0.242 206 G C 0.046 175.046 174.900 0.167 0.000 0.982 206 G CA 0.080 45.338 45.100 0.264 0.000 0.662 206 G HN 0.553 nan 8.290 nan 0.000 0.527 207 V N -1.915 118.072 119.914 0.121 0.000 3.102 207 V HA 0.964 5.129 4.120 0.075 0.000 0.312 207 V C 0.607 176.727 176.094 0.043 0.000 1.135 207 V CA -0.092 62.174 62.300 -0.057 0.000 1.022 207 V CB 1.505 33.081 31.823 -0.412 0.000 1.056 207 V HN 1.342 nan 8.190 nan 0.000 0.436 208 S N 1.164 116.888 115.700 0.041 0.000 2.655 208 S HA 0.304 4.819 4.470 0.075 0.000 0.265 208 S C 0.732 175.372 174.600 0.066 0.000 1.240 208 S CA -0.188 58.047 58.200 0.058 0.000 0.986 208 S CB 0.471 63.692 63.200 0.035 0.000 0.985 208 S HN 0.791 nan 8.310 nan 0.000 0.562 209 N N 0.455 119.176 118.700 0.036 0.000 2.166 209 N HA -0.118 4.667 4.740 0.075 0.000 0.186 209 N C 1.714 177.256 175.510 0.053 0.000 1.019 209 N CA 1.249 54.315 53.050 0.027 0.000 0.856 209 N CB -0.675 37.819 38.487 0.013 0.000 0.993 209 N HN 0.717 nan 8.380 nan 0.000 0.426 210 Q N 0.143 119.980 119.800 0.062 0.000 2.119 210 Q HA -0.016 4.369 4.340 0.075 0.000 0.201 210 Q C 1.764 177.808 176.000 0.074 0.000 0.972 210 Q CA 1.044 56.878 55.803 0.052 0.000 0.847 210 Q CB -0.492 28.271 28.738 0.040 0.000 0.903 210 Q HN 0.365 nan 8.270 nan 0.000 0.433 211 F N -0.286 119.652 119.950 -0.020 0.000 2.146 211 F HA -0.096 4.472 4.527 0.069 0.000 0.298 211 F C 1.458 177.249 175.800 -0.014 0.000 1.096 211 F CA 1.173 59.166 58.000 -0.013 0.000 1.275 211 F CB -0.017 38.981 39.000 -0.004 0.000 1.008 211 F HN 0.083 nan 8.300 nan 0.000 0.480 212 L N -0.342 121.000 121.223 0.199 0.000 2.141 212 L HA -0.188 4.197 4.340 0.075 0.000 0.209 212 L C 2.373 179.233 176.870 -0.016 0.000 1.094 212 L CA 1.064 55.959 54.840 0.091 0.000 0.763 212 L CB -0.583 41.519 42.059 0.072 0.000 0.908 212 L HN 0.190 nan 8.230 nan 0.000 0.437 213 I N -0.097 120.464 120.570 -0.015 0.000 2.233 213 I HA -0.215 4.000 4.170 0.075 0.000 0.243 213 I C 1.933 178.007 176.117 -0.071 0.000 1.093 213 I CA 0.939 62.221 61.300 -0.031 0.000 1.380 213 I CB -0.283 37.711 38.000 -0.011 0.000 1.067 213 I HN 0.285 nan 8.210 nan 0.000 0.413 214 N N 0.355 118.991 118.700 -0.108 0.000 2.453 214 N HA -0.118 4.667 4.740 0.075 0.000 0.183 214 N C 1.596 176.991 175.510 -0.190 0.000 1.041 214 N CA 1.643 54.609 53.050 -0.141 0.000 0.900 214 N CB -0.413 37.981 38.487 -0.155 0.000 0.961 214 N HN 0.456 nan 8.380 nan 0.000 0.443 215 T N -3.176 111.232 114.554 -0.243 0.000 3.086 215 T HA 0.134 4.529 4.350 0.075 0.000 0.250 215 T C 0.258 174.884 174.700 -0.124 0.000 1.074 215 T CA -0.419 61.545 62.100 -0.227 0.000 0.988 215 T CB -0.002 68.673 68.868 -0.322 0.000 0.988 215 T HN -0.065 nan 8.240 nan 0.000 0.530 216 N N 2.389 121.032 118.700 -0.095 0.000 2.725 216 N HA -0.149 4.636 4.740 0.075 0.000 0.251 216 N C 0.037 175.516 175.510 -0.052 0.000 1.031 216 N CA 1.028 54.041 53.050 -0.062 0.000 0.720 216 N CB -1.829 36.626 38.487 -0.053 0.000 0.930 216 N HN 0.929 nan 8.380 nan 0.000 0.543 217 S N -1.237 114.434 115.700 -0.049 0.000 2.576 217 S HA 0.069 4.584 4.470 0.075 0.000 0.272 217 S C 1.381 175.957 174.600 -0.040 0.000 1.352 217 S CA -0.038 58.142 58.200 -0.033 0.000 1.021 217 S CB 1.838 65.030 63.200 -0.013 0.000 0.887 217 S HN 0.411 nan 8.310 nan 0.000 0.542 218 E N 0.270 120.445 120.200 -0.042 0.000 2.160 218 E HA -0.179 4.216 4.350 0.075 0.000 0.195 218 E C 1.670 178.220 176.600 -0.083 0.000 0.991 218 E CA 0.883 57.248 56.400 -0.057 0.000 0.810 218 E CB -0.162 29.508 29.700 -0.050 0.000 0.742 218 E HN 0.662 nan 8.360 nan 0.000 0.466 219 L N 0.844 122.017 121.223 -0.084 0.000 2.017 219 L HA -0.107 4.279 4.340 0.075 0.000 0.208 219 L C 2.348 179.208 176.870 -0.016 0.000 1.073 219 L CA 2.190 56.977 54.840 -0.087 0.000 0.745 219 L CB -0.849 41.131 42.059 -0.131 0.000 0.894 219 L HN 0.216 nan 8.230 nan 0.000 0.432 220 A N -1.070 121.746 122.820 -0.007 0.000 1.972 220 A HA -0.185 4.180 4.320 0.075 0.000 0.219 220 A C 2.339 179.919 177.584 -0.006 0.000 1.169 220 A CA 1.749 53.797 52.037 0.019 0.000 0.635 220 A CB -0.842 18.159 19.000 0.001 0.000 0.810 220 A HN 0.511 nan 8.150 nan 0.000 0.446 221 L N -1.633 119.563 121.223 -0.045 0.000 2.027 221 L HA -0.170 4.215 4.340 0.075 0.000 0.206 221 L C 2.573 179.384 176.870 -0.099 0.000 1.074 221 L CA 2.245 57.050 54.840 -0.059 0.000 0.745 221 L CB -0.215 41.806 42.059 -0.063 0.000 0.898 221 L HN 0.469 nan 8.230 nan 0.000 0.433 222 M N -0.652 118.838 119.600 -0.182 0.000 2.117 222 M HA -0.223 4.302 4.480 0.075 0.000 0.262 222 M C 1.156 177.208 176.300 -0.413 0.000 1.065 222 M CA 1.884 56.974 55.300 -0.350 0.000 1.114 222 M CB -0.339 31.937 32.600 -0.539 0.000 1.361 222 M HN 0.220 nan 8.290 nan 0.000 0.408 223 Y N 0.808 121.097 120.300 -0.018 0.000 2.583 223 Y HA 0.303 4.893 4.550 0.066 0.000 0.294 223 Y C 0.414 176.309 175.900 -0.010 0.000 1.170 223 Y CA -0.690 57.404 58.100 -0.010 0.000 1.265 223 Y CB -1.032 37.420 38.460 -0.014 0.000 1.119 223 Y HN 0.315 nan 8.280 nan 0.000 0.522 224 N N 1.455 120.196 118.700 0.067 0.000 2.708 224 N HA -0.267 4.518 4.740 0.075 0.000 0.251 224 N C -0.485 175.057 175.510 0.054 0.000 1.017 224 N CA 1.442 54.520 53.050 0.045 0.000 0.742 224 N CB -0.869 37.643 38.487 0.042 0.000 0.943 224 N HN 0.527 nan 8.380 nan 0.000 0.539 225 D N -2.741 117.695 120.400 0.060 0.000 3.059 225 D HA -0.161 4.524 4.640 0.075 0.000 0.213 225 D C -0.620 175.707 176.300 0.046 0.000 1.144 225 D CA 1.461 55.487 54.000 0.045 0.000 0.975 225 D CB -1.428 39.386 40.800 0.023 0.000 1.125 225 D HN 0.447 nan 8.370 nan 0.000 0.412 226 S N -0.192 115.547 115.700 0.064 0.000 2.429 226 S HA 0.394 4.909 4.470 0.075 0.000 0.302 226 S C 0.448 175.060 174.600 0.020 0.000 1.115 226 S CA -0.394 57.833 58.200 0.044 0.000 1.095 226 S CB 1.943 65.172 63.200 0.048 0.000 0.987 226 S HN 0.178 nan 8.310 nan 0.000 0.474 227 S N 1.519 117.219 115.700 0.000 0.000 3.410 227 S HA -0.136 4.379 4.470 0.075 0.000 0.369 227 S C 1.402 175.939 174.600 -0.106 0.000 0.961 227 S CA 0.346 58.525 58.200 -0.034 0.000 1.248 227 S CB -1.596 61.584 63.200 -0.034 0.000 0.914 227 S HN 0.631 nan 8.310 nan 0.000 0.497 228 V N 0.645 120.521 119.914 -0.064 0.000 2.252 228 V HA -0.267 3.898 4.120 0.075 0.000 0.249 228 V C 2.268 178.233 176.094 -0.216 0.000 1.056 228 V CA 2.495 64.751 62.300 -0.073 0.000 1.022 228 V CB -0.510 31.319 31.823 0.011 0.000 0.641 228 V HN 0.693 nan 8.190 nan 0.000 0.445 229 L N -0.538 120.549 121.223 -0.227 0.000 2.017 229 L HA -0.189 4.196 4.340 0.075 0.000 0.208 229 L C 2.676 179.146 176.870 -0.667 0.000 1.073 229 L CA 1.580 56.150 54.840 -0.450 0.000 0.745 229 L CB -0.595 41.254 42.059 -0.350 0.000 0.894 229 L HN 0.332 nan 8.230 nan 0.000 0.432 230 E N -0.005 120.048 120.200 -0.244 0.000 2.077 230 E HA -0.180 4.215 4.350 0.075 0.000 0.193 230 E C 1.982 178.480 176.600 -0.169 0.000 0.989 230 E CA 0.928 57.305 56.400 -0.038 0.000 0.800 230 E CB -0.270 29.460 29.700 0.050 0.000 0.746 230 E HN 0.340 nan 8.360 nan 0.000 0.452 231 N N -0.122 118.366 118.700 -0.354 0.000 2.166 231 N HA -0.174 4.611 4.740 0.075 0.000 0.186 231 N C 1.777 176.985 175.510 -0.504 0.000 1.019 231 N CA 1.176 53.900 53.050 -0.544 0.000 0.856 231 N CB -0.229 37.562 38.487 -1.159 0.000 0.993 231 N HN 0.261 nan 8.380 nan 0.000 0.426 232 H N 0.823 119.523 119.070 -0.616 0.000 2.357 232 H HA -0.031 4.551 4.556 0.044 0.000 0.301 232 H C 1.820 177.042 175.328 -0.177 0.000 1.082 232 H CA 1.669 57.550 56.048 -0.279 0.000 1.342 232 H CB -0.126 29.494 29.762 -0.238 0.000 1.389 232 H HN 0.287 nan 8.280 nan 0.000 0.511 233 H N 0.042 119.019 119.070 -0.155 0.000 2.319 233 H HA -0.130 4.468 4.556 0.071 0.000 0.299 233 H C 2.633 177.860 175.328 -0.170 0.000 1.092 233 H CA 1.532 57.452 56.048 -0.214 0.000 1.302 233 H CB -0.618 29.059 29.762 -0.141 0.000 1.373 233 H HN 0.345 nan 8.280 nan 0.000 0.497 234 L N 0.178 121.428 121.223 0.046 0.000 1.994 234 L HA -0.176 4.209 4.340 0.075 0.000 0.208 234 L C 2.941 179.942 176.870 0.217 0.000 1.071 234 L CA 1.123 56.036 54.840 0.122 0.000 0.745 234 L CB -0.584 41.605 42.059 0.217 0.000 0.892 234 L HN 0.234 nan 8.230 nan 0.000 0.431 235 A N -0.376 122.540 122.820 0.160 0.000 1.873 235 A HA -0.202 4.163 4.320 0.075 0.000 0.218 235 A C 2.311 179.970 177.584 0.125 0.000 1.193 235 A CA 2.228 54.388 52.037 0.205 0.000 0.629 235 A CB -1.028 18.109 19.000 0.228 0.000 0.826 235 A HN 0.216 nan 8.150 nan 0.000 0.447 236 V N -0.062 119.812 119.914 -0.067 0.000 2.343 236 V HA -0.189 3.976 4.120 0.075 0.000 0.247 236 V C 2.843 178.900 176.094 -0.060 0.000 1.051 236 V CA 1.978 64.203 62.300 -0.125 0.000 1.036 236 V CB -1.595 30.046 31.823 -0.304 0.000 0.654 236 V HN 0.642 nan 8.190 nan 0.000 0.451 237 G N -0.593 108.157 108.800 -0.082 0.000 2.476 237 G HA2 -0.268 3.737 3.960 0.075 0.000 0.218 237 G HA3 -0.268 3.737 3.960 0.075 0.000 0.218 237 G C 1.438 176.395 174.900 0.095 0.000 1.164 237 G CA 1.084 46.128 45.100 -0.093 0.000 0.768 237 G HN 0.474 nan 8.290 nan 0.000 0.560 238 F N 0.760 120.860 119.950 0.250 0.000 2.234 238 F HA 0.179 4.749 4.527 0.072 0.000 0.296 238 F C 2.458 178.369 175.800 0.186 0.000 1.089 238 F CA 1.182 59.343 58.000 0.269 0.000 1.343 238 F CB -0.132 38.986 39.000 0.197 0.000 1.040 238 F HN 0.033 nan 8.300 nan 0.000 0.498 239 K N 1.156 121.732 120.400 0.294 0.000 2.097 239 K HA -0.101 4.264 4.320 0.075 0.000 0.206 239 K C 1.777 178.457 176.600 0.133 0.000 1.049 239 K CA 1.401 57.792 56.287 0.174 0.000 0.933 239 K CB -0.715 31.847 32.500 0.104 0.000 0.717 239 K HN 0.270 nan 8.250 nan 0.000 0.442 240 L N 0.465 121.756 121.223 0.112 0.000 2.353 240 L HA -0.109 4.276 4.340 0.075 0.000 0.220 240 L C 1.953 178.969 176.870 0.244 0.000 1.133 240 L CA 0.574 55.456 54.840 0.071 0.000 0.798 240 L CB -0.379 41.625 42.059 -0.092 0.000 0.922 240 L HN 0.160 nan 8.230 nan 0.000 0.445 241 L N -0.701 120.717 121.223 0.326 0.000 2.353 241 L HA -0.207 4.178 4.340 0.075 0.000 0.220 241 L C 2.250 179.204 176.870 0.140 0.000 1.133 241 L CA 0.993 55.966 54.840 0.221 0.000 0.798 241 L CB -0.347 41.801 42.059 0.149 0.000 0.922 241 L HN 0.369 nan 8.230 nan 0.000 0.445 242 Q N -0.530 119.347 119.800 0.129 0.000 2.425 242 Q HA 0.032 4.417 4.340 0.075 0.000 0.204 242 Q C 0.267 176.309 176.000 0.071 0.000 0.933 242 Q CA 0.091 55.947 55.803 0.088 0.000 0.939 242 Q CB 0.295 29.082 28.738 0.082 0.000 1.044 242 Q HN 0.522 nan 8.270 nan 0.000 0.513 243 E N 1.245 121.490 120.200 0.075 0.000 2.391 243 E HA 0.009 4.404 4.350 0.075 0.000 0.255 243 E C -0.272 176.360 176.600 0.055 0.000 1.187 243 E CA -0.371 56.063 56.400 0.056 0.000 0.941 243 E CB 0.484 30.210 29.700 0.044 0.000 1.010 243 E HN -0.040 nan 8.360 nan 0.000 0.458 244 E N 1.820 122.046 120.200 0.043 0.000 2.694 244 E HA -0.202 4.193 4.350 0.075 0.000 0.250 244 E C -0.130 176.492 176.600 0.037 0.000 0.963 244 E CA 0.765 57.187 56.400 0.036 0.000 0.949 244 E CB -0.508 29.209 29.700 0.028 0.000 0.911 244 E HN 0.622 nan 8.360 nan 0.000 0.500 245 N N 3.098 121.818 118.700 0.034 0.000 2.727 245 N HA -0.275 4.510 4.740 0.075 0.000 0.249 245 N C -0.506 175.029 175.510 0.043 0.000 1.048 245 N CA 0.471 53.539 53.050 0.030 0.000 0.714 245 N CB -1.108 37.393 38.487 0.023 0.000 0.959 245 N HN 0.501 nan 8.380 nan 0.000 0.544 246 C N -0.583 118.754 119.300 0.062 0.000 3.336 246 C HA 0.150 4.655 4.460 0.075 0.000 0.291 246 C C 0.635 175.646 174.990 0.037 0.000 1.363 246 C CA -0.333 58.758 59.018 0.122 0.000 1.737 246 C CB -0.396 27.467 27.740 0.206 0.000 2.274 246 C HN 0.461 nan 8.230 nan 0.000 0.663 247 D N 2.115 122.502 120.400 -0.021 0.000 2.470 247 D HA 0.122 4.807 4.640 0.075 0.000 0.226 247 D C 1.356 177.534 176.300 -0.203 0.000 1.196 247 D CA -0.147 53.792 54.000 -0.101 0.000 0.979 247 D CB -0.105 40.687 40.800 -0.013 0.000 1.059 247 D HN 0.595 nan 8.370 nan 0.000 0.515 248 I N -1.110 119.177 120.570 -0.472 0.000 2.916 248 I HA -0.049 4.166 4.170 0.075 0.000 0.267 248 I C 0.389 176.219 176.117 -0.477 0.000 1.263 248 I CA 0.653 61.637 61.300 -0.527 0.000 1.471 248 I CB -0.314 37.223 38.000 -0.771 0.000 1.089 248 I HN 0.024 nan 8.210 nan 0.000 0.468 249 F N 2.133 121.994 119.950 -0.149 0.000 2.641 249 F HA 0.179 4.750 4.527 0.073 0.000 0.302 249 F C 2.350 178.120 175.800 -0.051 0.000 1.098 249 F CA -0.552 57.373 58.000 -0.124 0.000 1.318 249 F CB -0.647 38.239 39.000 -0.190 0.000 1.035 249 F HN 0.223 nan 8.300 nan 0.000 0.551 250 Q N -0.012 119.839 119.800 0.085 0.000 2.248 250 Q HA -0.206 4.179 4.340 0.075 0.000 0.208 250 Q C 0.654 176.702 176.000 0.080 0.000 0.984 250 Q CA 1.765 57.610 55.803 0.070 0.000 0.875 250 Q CB -0.393 28.367 28.738 0.036 0.000 0.910 250 Q HN 0.255 nan 8.270 nan 0.000 0.433 251 N N -0.015 118.748 118.700 0.104 0.000 2.270 251 N HA 0.168 4.953 4.740 0.075 0.000 0.198 251 N C -0.638 174.949 175.510 0.128 0.000 1.117 251 N CA 0.012 53.125 53.050 0.105 0.000 0.845 251 N CB 0.391 38.941 38.487 0.104 0.000 0.980 251 N HN 0.134 nan 8.380 nan 0.000 0.486 252 L N 1.070 122.378 121.223 0.142 0.000 2.395 252 L HA 0.177 4.562 4.340 0.075 0.000 0.269 252 L C 1.383 178.296 176.870 0.073 0.000 1.133 252 L CA -0.155 54.764 54.840 0.131 0.000 0.812 252 L CB 0.716 42.824 42.059 0.083 0.000 1.125 252 L HN 0.073 nan 8.230 nan 0.000 0.452 253 T N -1.159 113.432 114.554 0.063 0.000 2.766 253 T HA 0.125 4.520 4.350 0.075 0.000 0.295 253 T C 1.107 175.813 174.700 0.010 0.000 1.024 253 T CA -0.443 61.678 62.100 0.035 0.000 1.018 253 T CB 0.675 69.562 68.868 0.033 0.000 1.002 253 T HN 0.510 nan 8.240 nan 0.000 0.532 254 K N 0.673 121.074 120.400 0.001 0.000 2.097 254 K HA -0.076 4.289 4.320 0.075 0.000 0.206 254 K C 2.099 178.681 176.600 -0.029 0.000 1.049 254 K CA 1.558 57.835 56.287 -0.017 0.000 0.933 254 K CB -0.480 32.011 32.500 -0.014 0.000 0.717 254 K HN 0.592 nan 8.250 nan 0.000 0.442 255 K N 0.715 121.104 120.400 -0.018 0.000 2.097 255 K HA -0.034 4.331 4.320 0.075 0.000 0.205 255 K C 2.008 178.590 176.600 -0.029 0.000 1.050 255 K CA 1.537 57.810 56.287 -0.023 0.000 0.938 255 K CB -0.070 32.425 32.500 -0.009 0.000 0.718 255 K HN 0.341 nan 8.250 nan 0.000 0.442 256 Q N -0.347 119.443 119.800 -0.016 0.000 2.079 256 Q HA -0.084 4.301 4.340 0.075 0.000 0.200 256 Q C 2.178 178.110 176.000 -0.113 0.000 0.974 256 Q CA 1.439 57.225 55.803 -0.027 0.000 0.840 256 Q CB -0.080 28.675 28.738 0.028 0.000 0.898 256 Q HN 0.237 nan 8.270 nan 0.000 0.430 257 R N 0.452 120.880 120.500 -0.120 0.000 2.081 257 R HA -0.146 4.239 4.340 0.075 0.000 0.235 257 R C 2.301 178.497 176.300 -0.172 0.000 1.131 257 R CA 1.359 57.345 56.100 -0.189 0.000 0.960 257 R CB -0.123 30.102 30.300 -0.125 0.000 0.856 257 R HN 0.360 nan 8.270 nan 0.000 0.436 258 Q N -0.219 119.510 119.800 -0.118 0.000 2.079 258 Q HA -0.131 4.254 4.340 0.075 0.000 0.200 258 Q C 2.264 178.202 176.000 -0.103 0.000 0.974 258 Q CA 1.614 57.351 55.803 -0.111 0.000 0.840 258 Q CB -0.105 28.581 28.738 -0.086 0.000 0.898 258 Q HN 0.209 nan 8.270 nan 0.000 0.430 259 S N 0.816 116.464 115.700 -0.086 0.000 2.348 259 S HA -0.166 4.349 4.470 0.075 0.000 0.221 259 S C 1.929 176.500 174.600 -0.050 0.000 1.033 259 S CA 1.063 59.229 58.200 -0.057 0.000 1.010 259 S CB -0.269 62.916 63.200 -0.025 0.000 0.891 259 S HN 0.322 nan 8.310 nan 0.000 0.442 260 L N 2.230 123.384 121.223 -0.116 0.000 1.989 260 L HA -0.049 4.336 4.340 0.075 0.000 0.211 260 L C 2.543 179.367 176.870 -0.077 0.000 1.071 260 L CA 2.355 57.097 54.840 -0.163 0.000 0.749 260 L CB -0.917 40.898 42.059 -0.408 0.000 0.890 260 L HN 0.348 nan 8.230 nan 0.000 0.431 261 R N -0.374 120.059 120.500 -0.111 0.000 2.083 261 R HA -0.250 4.135 4.340 0.075 0.000 0.237 261 R C 2.509 178.818 176.300 0.014 0.000 1.137 261 R CA 2.133 58.198 56.100 -0.059 0.000 0.951 261 R CB -0.311 29.836 30.300 -0.255 0.000 0.851 261 R HN 0.449 nan 8.270 nan 0.000 0.434 262 K N 0.078 120.468 120.400 -0.016 0.000 2.057 262 K HA -0.145 4.221 4.320 0.075 0.000 0.207 262 K C 2.154 178.828 176.600 0.123 0.000 1.049 262 K CA 1.812 58.115 56.287 0.025 0.000 0.931 262 K CB -0.035 32.446 32.500 -0.032 0.000 0.714 262 K HN 0.208 nan 8.250 nan 0.000 0.440 263 M N 0.291 119.979 119.600 0.147 0.000 2.117 263 M HA -0.163 4.362 4.480 0.075 0.000 0.262 263 M C 2.179 178.568 176.300 0.148 0.000 1.065 263 M CA 1.258 56.665 55.300 0.178 0.000 1.114 263 M CB -0.219 32.467 32.600 0.144 0.000 1.361 263 M HN -0.013 nan 8.290 nan 0.000 0.408 264 V N 1.026 121.051 119.914 0.185 0.000 2.287 264 V HA -0.283 3.882 4.120 0.075 0.000 0.248 264 V C 2.249 178.486 176.094 0.238 0.000 1.053 264 V CA 1.927 64.376 62.300 0.248 0.000 1.027 264 V CB -0.604 31.488 31.823 0.447 0.000 0.646 264 V HN 0.418 nan 8.190 nan 0.000 0.447 265 I N 0.008 120.736 120.570 0.263 0.000 2.179 265 I HA -0.246 3.969 4.170 0.075 0.000 0.242 265 I C 2.329 178.527 176.117 0.136 0.000 1.088 265 I CA 1.711 63.136 61.300 0.208 0.000 1.357 265 I CB -0.566 37.526 38.000 0.152 0.000 1.051 265 I HN 0.309 nan 8.210 nan 0.000 0.409 266 D N 0.928 121.404 120.400 0.127 0.000 2.123 266 D HA -0.164 4.521 4.640 0.075 0.000 0.196 266 D C 2.226 178.568 176.300 0.069 0.000 0.992 266 D CA 1.444 55.505 54.000 0.102 0.000 0.833 266 D CB -0.182 40.700 40.800 0.137 0.000 0.954 266 D HN 0.358 nan 8.370 nan 0.000 0.455 267 I N 0.204 120.816 120.570 0.070 0.000 2.163 267 I HA -0.203 4.012 4.170 0.075 0.000 0.240 267 I C 2.406 178.553 176.117 0.050 0.000 1.081 267 I CA 0.573 61.895 61.300 0.037 0.000 1.353 267 I CB -0.190 37.824 38.000 0.024 0.000 1.054 267 I HN -0.118 nan 8.210 nan 0.000 0.407 268 V N 1.165 121.130 119.914 0.085 0.000 2.407 268 V HA -0.249 3.916 4.120 0.075 0.000 0.248 268 V C 2.367 178.523 176.094 0.104 0.000 1.055 268 V CA 1.517 63.884 62.300 0.111 0.000 1.049 268 V CB -0.553 31.348 31.823 0.130 0.000 0.662 268 V HN 0.384 nan 8.190 nan 0.000 0.455 269 L N 0.235 121.505 121.223 0.079 0.000 2.191 269 L HA -0.106 4.279 4.340 0.075 0.000 0.212 269 L C 2.494 179.385 176.870 0.035 0.000 1.103 269 L CA 1.283 56.155 54.840 0.054 0.000 0.769 269 L CB -0.627 41.459 42.059 0.044 0.000 0.908 269 L HN 0.383 nan 8.230 nan 0.000 0.438 270 A N -0.382 122.449 122.820 0.018 0.000 2.206 270 A HA -0.085 4.280 4.320 0.075 0.000 0.211 270 A C 2.153 179.693 177.584 -0.074 0.000 1.158 270 A CA 1.305 53.318 52.037 -0.040 0.000 0.761 270 A CB -0.622 18.344 19.000 -0.056 0.000 0.801 270 A HN 0.486 nan 8.150 nan 0.000 0.473 271 T N -2.639 111.936 114.554 0.034 0.000 3.129 271 T HA 0.018 4.413 4.350 0.075 0.000 0.251 271 T C 0.457 175.246 174.700 0.148 0.000 1.117 271 T CA 0.303 62.475 62.100 0.119 0.000 1.034 271 T CB -0.324 68.680 68.868 0.226 0.000 0.968 271 T HN 0.290 nan 8.240 nan 0.000 0.526 272 D N 1.596 122.051 120.400 0.092 0.000 2.346 272 D HA 0.052 4.737 4.640 0.075 0.000 0.260 272 D C 1.207 177.564 176.300 0.094 0.000 1.252 272 D CA -0.310 53.750 54.000 0.099 0.000 0.895 272 D CB 0.741 41.577 40.800 0.061 0.000 1.097 272 D HN -0.002 nan 8.370 nan 0.000 0.489 273 M N 2.611 122.300 119.600 0.148 0.000 2.435 273 M HA -0.169 4.356 4.480 0.075 0.000 0.262 273 M C 1.935 178.326 176.300 0.152 0.000 1.065 273 M CA 0.787 56.195 55.300 0.179 0.000 1.076 273 M CB -1.089 31.620 32.600 0.182 0.000 1.403 273 M HN 0.477 nan 8.290 nan 0.000 0.454 274 S N -0.404 115.359 115.700 0.104 0.000 2.507 274 S HA -0.070 4.445 4.470 0.075 0.000 0.235 274 S C 1.454 176.100 174.600 0.076 0.000 0.988 274 S CA 0.627 58.879 58.200 0.086 0.000 0.944 274 S CB -0.215 63.021 63.200 0.060 0.000 0.762 274 S HN 0.543 nan 8.310 nan 0.000 0.526 275 K N -0.426 120.011 120.400 0.062 0.000 2.358 275 K HA 0.186 4.551 4.320 0.075 0.000 0.200 275 K C 1.289 177.893 176.600 0.006 0.000 1.030 275 K CA 0.153 56.452 56.287 0.019 0.000 1.097 275 K CB -0.016 32.474 32.500 -0.018 0.000 0.862 275 K HN 0.450 nan 8.250 nan 0.000 0.534 276 H N 2.096 121.155 119.070 -0.019 0.000 2.265 276 H HA -0.125 4.476 4.556 0.075 0.000 0.295 276 H C 1.980 177.343 175.328 0.059 0.000 1.084 276 H CA 2.072 58.139 56.048 0.030 0.000 1.261 276 H CB 0.153 30.026 29.762 0.185 0.000 1.360 276 H HN -0.059 nan 8.280 nan 0.000 0.487 277 M N 0.474 120.056 119.600 -0.031 0.000 2.082 277 M HA -0.198 4.327 4.480 0.075 0.000 0.258 277 M C 1.991 178.236 176.300 -0.093 0.000 1.069 277 M CA 1.352 56.602 55.300 -0.084 0.000 1.102 277 M CB -1.017 31.613 32.600 0.051 0.000 1.336 277 M HN 0.444 nan 8.290 nan 0.000 0.404 278 N N 0.392 119.062 118.700 -0.050 0.000 2.188 278 N HA -0.058 4.727 4.740 0.075 0.000 0.184 278 N C 1.964 177.436 175.510 -0.065 0.000 1.018 278 N CA 0.974 53.999 53.050 -0.041 0.000 0.858 278 N CB -0.227 38.248 38.487 -0.019 0.000 0.989 278 N HN 0.363 nan 8.380 nan 0.000 0.426 279 L N 0.500 121.664 121.223 -0.097 0.000 1.994 279 L HA -0.174 4.211 4.340 0.075 0.000 0.208 279 L C 2.337 179.154 176.870 -0.089 0.000 1.071 279 L CA 0.870 55.653 54.840 -0.095 0.000 0.745 279 L CB -0.376 41.600 42.059 -0.138 0.000 0.892 279 L HN 0.147 nan 8.230 nan 0.000 0.431 280 L N 0.124 121.248 121.223 -0.164 0.000 2.042 280 L HA -0.174 4.211 4.340 0.075 0.000 0.210 280 L C 2.602 179.425 176.870 -0.078 0.000 1.076 280 L CA 2.102 56.857 54.840 -0.143 0.000 0.749 280 L CB -0.829 41.062 42.059 -0.279 0.000 0.893 280 L HN 0.177 nan 8.230 nan 0.000 0.432 281 A N -0.829 121.947 122.820 -0.074 0.000 1.908 281 A HA -0.228 4.137 4.320 0.075 0.000 0.218 281 A C 2.001 179.567 177.584 -0.030 0.000 1.181 281 A CA 1.988 54.001 52.037 -0.040 0.000 0.627 281 A CB -0.802 18.181 19.000 -0.029 0.000 0.818 281 A HN 0.568 nan 8.150 nan 0.000 0.445 282 D N -0.605 119.776 120.400 -0.031 0.000 2.149 282 D HA -0.084 4.601 4.640 0.075 0.000 0.201 282 D C 1.842 178.131 176.300 -0.020 0.000 0.972 282 D CA 1.002 54.989 54.000 -0.022 0.000 0.835 282 D CB -0.375 40.413 40.800 -0.019 0.000 0.966 282 D HN 0.340 nan 8.370 nan 0.000 0.476 283 L N 1.459 122.672 121.223 -0.017 0.000 2.042 283 L HA -0.165 4.220 4.340 0.075 0.000 0.210 283 L C 1.983 178.839 176.870 -0.023 0.000 1.076 283 L CA 1.773 56.609 54.840 -0.006 0.000 0.749 283 L CB -0.258 41.813 42.059 0.021 0.000 0.893 283 L HN -0.152 nan 8.230 nan 0.000 0.432 284 K N -1.431 118.954 120.400 -0.024 0.000 2.057 284 K HA -0.138 4.227 4.320 0.075 0.000 0.207 284 K C 1.888 178.471 176.600 -0.029 0.000 1.049 284 K CA 1.903 58.175 56.287 -0.026 0.000 0.931 284 K CB -0.393 32.095 32.500 -0.020 0.000 0.714 284 K HN 0.378 nan 8.250 nan 0.000 0.440 285 T N 1.653 116.192 114.554 -0.025 0.000 2.759 285 T HA -0.185 4.210 4.350 0.075 0.000 0.269 285 T C 1.713 176.395 174.700 -0.031 0.000 1.042 285 T CA 1.447 63.532 62.100 -0.025 0.000 1.140 285 T CB -0.107 68.750 68.868 -0.019 0.000 0.864 285 T HN 0.279 nan 8.240 nan 0.000 0.455 286 M N 0.896 120.476 119.600 -0.035 0.000 2.132 286 M HA -0.082 4.443 4.480 0.075 0.000 0.263 286 M C 2.084 178.349 176.300 -0.059 0.000 1.065 286 M CA 1.416 56.689 55.300 -0.044 0.000 1.122 286 M CB -0.239 32.334 32.600 -0.045 0.000 1.365 286 M HN 0.061 nan 8.290 nan 0.000 0.411 287 V N 0.902 120.777 119.914 -0.064 0.000 2.407 287 V HA -0.262 3.903 4.120 0.075 0.000 0.248 287 V C 2.004 178.061 176.094 -0.063 0.000 1.055 287 V CA 2.144 64.398 62.300 -0.076 0.000 1.049 287 V CB -0.882 30.897 31.823 -0.073 0.000 0.662 287 V HN 0.549 nan 8.190 nan 0.000 0.455 288 E N 0.345 120.516 120.200 -0.049 0.000 2.106 288 E HA -0.155 4.240 4.350 0.075 0.000 0.192 288 E C 1.932 178.507 176.600 -0.042 0.000 0.984 288 E CA 1.724 58.099 56.400 -0.042 0.000 0.806 288 E CB -0.152 29.529 29.700 -0.032 0.000 0.750 288 E HN 0.774 nan 8.360 nan 0.000 0.458 289 T N -1.100 113.429 114.554 -0.042 0.000 3.186 289 T HA 0.137 4.532 4.350 0.075 0.000 0.257 289 T C 0.432 175.104 174.700 -0.047 0.000 1.029 289 T CA -0.475 61.601 62.100 -0.039 0.000 0.916 289 T CB 0.016 68.865 68.868 -0.032 0.000 1.041 289 T HN -0.104 nan 8.240 nan 0.000 0.562 290 K N 2.224 122.589 120.400 -0.058 0.000 2.477 290 K HA -0.026 4.339 4.320 0.075 0.000 0.275 290 K C -0.498 176.065 176.600 -0.063 0.000 1.054 290 K CA 0.646 56.892 56.287 -0.069 0.000 1.135 290 K CB 0.252 32.704 32.500 -0.081 0.000 0.854 290 K HN 0.351 nan 8.250 nan 0.000 0.484 291 K N 3.188 123.549 120.400 -0.065 0.000 2.316 291 K HA 0.374 4.739 4.320 0.075 0.000 0.251 291 K C -0.898 175.661 176.600 -0.068 0.000 0.934 291 K CA -1.032 55.220 56.287 -0.059 0.000 0.802 291 K CB 2.050 34.518 32.500 -0.053 0.000 1.171 291 K HN 0.448 nan 8.250 nan 0.000 0.426 292 V N -1.469 118.409 119.914 -0.061 0.000 2.914 292 V HA 0.589 4.754 4.120 0.075 0.000 0.314 292 V C 0.171 176.231 176.094 -0.056 0.000 1.084 292 V CA -0.832 61.429 62.300 -0.064 0.000 0.963 292 V CB 1.448 33.236 31.823 -0.058 0.000 1.025 292 V HN 0.941 nan 8.190 nan 0.000 0.432 293 T N -0.546 113.972 114.554 -0.059 0.000 2.814 293 T HA 0.278 4.673 4.350 0.075 0.000 0.284 293 T C 1.379 176.053 174.700 -0.042 0.000 0.998 293 T CA 0.556 62.625 62.100 -0.051 0.000 0.935 293 T CB 1.061 69.895 68.868 -0.057 0.000 1.167 293 T HN 1.088 nan 8.240 nan 0.000 0.545 294 S N -0.106 115.572 115.700 -0.037 0.000 2.383 294 S HA -0.044 4.471 4.470 0.075 0.000 0.229 294 S C 1.042 175.624 174.600 -0.031 0.000 1.030 294 S CA 0.924 59.105 58.200 -0.031 0.000 1.002 294 S CB -0.899 62.285 63.200 -0.027 0.000 0.829 294 S HN 0.737 nan 8.310 nan 0.000 0.467 295 S N 0.271 115.950 115.700 -0.035 0.000 2.617 295 S HA 0.471 4.986 4.470 0.075 0.000 0.269 295 S C 0.818 175.394 174.600 -0.040 0.000 1.292 295 S CA -0.206 57.973 58.200 -0.035 0.000 1.010 295 S CB 1.320 64.497 63.200 -0.038 0.000 0.944 295 S HN 0.500 nan 8.310 nan 0.000 0.536 296 G N 0.909 109.687 108.800 -0.038 0.000 3.397 296 G HA2 0.310 4.315 3.960 0.075 0.000 0.248 296 G HA3 0.310 4.315 3.960 0.075 0.000 0.248 296 G C -0.115 174.753 174.900 -0.053 0.000 1.284 296 G CA -0.041 45.035 45.100 -0.041 0.000 1.570 296 G HN 0.450 nan 8.290 nan 0.000 0.587 297 V N 0.520 120.397 119.914 -0.062 0.000 2.630 297 V HA 0.382 4.547 4.120 0.075 0.000 0.305 297 V C 0.556 176.591 176.094 -0.099 0.000 1.046 297 V CA -1.060 61.192 62.300 -0.080 0.000 0.934 297 V CB 1.972 33.746 31.823 -0.082 0.000 1.003 297 V HN 0.276 nan 8.190 nan 0.000 0.451 298 L N 4.981 126.131 121.223 -0.121 0.000 2.578 298 L HA 0.082 4.467 4.340 0.075 0.000 0.279 298 L C -0.040 176.743 176.870 -0.144 0.000 1.227 298 L CA 0.494 55.253 54.840 -0.136 0.000 0.900 298 L CB 0.318 42.281 42.059 -0.160 0.000 1.144 298 L HN 0.505 nan 8.230 nan 0.000 0.496 299 L N 5.952 127.106 121.223 -0.117 0.000 2.264 299 L HA 0.417 4.802 4.340 0.075 0.000 0.289 299 L C -0.761 176.046 176.870 -0.106 0.000 1.044 299 L CA -0.453 54.323 54.840 -0.106 0.000 0.807 299 L CB 0.674 42.687 42.059 -0.077 0.000 1.192 299 L HN 0.534 nan 8.230 nan 0.000 0.425 300 L N 5.140 126.290 121.223 -0.120 0.000 2.417 300 L HA 0.263 4.648 4.340 0.075 0.000 0.259 300 L C 0.192 177.024 176.870 -0.063 0.000 1.023 300 L CA -0.561 54.221 54.840 -0.095 0.000 0.901 300 L CB 1.386 43.365 42.059 -0.133 0.000 1.227 300 L HN 0.558 nan 8.230 nan 0.000 0.454 301 D N 1.633 122.010 120.400 -0.038 0.000 2.144 301 D HA -0.080 4.605 4.640 0.075 0.000 0.200 301 D C 0.466 176.772 176.300 0.009 0.000 0.978 301 D CA 1.354 55.344 54.000 -0.017 0.000 0.833 301 D CB 0.280 41.072 40.800 -0.014 0.000 0.961 301 D HN 0.685 nan 8.370 nan 0.000 0.470 302 N N -2.283 116.429 118.700 0.020 0.000 2.380 302 N HA 0.103 4.888 4.740 0.075 0.000 0.290 302 N C 0.374 175.934 175.510 0.083 0.000 1.236 302 N CA -0.828 52.258 53.050 0.061 0.000 0.780 302 N CB 0.696 39.218 38.487 0.059 0.000 1.438 302 N HN -0.223 nan 8.380 nan 0.000 0.491 303 Y N 0.850 121.169 120.300 0.032 0.000 2.139 303 Y HA -0.282 4.312 4.550 0.074 0.000 0.282 303 Y C 2.491 178.421 175.900 0.049 0.000 1.179 303 Y CA 2.379 60.506 58.100 0.045 0.000 1.161 303 Y CB -0.510 37.970 38.460 0.033 0.000 0.970 303 Y HN 0.716 nan 8.280 nan 0.000 0.511 304 S N -0.223 115.513 115.700 0.059 0.000 2.365 304 S HA -0.229 4.286 4.470 0.075 0.000 0.225 304 S C 1.781 176.334 174.600 -0.079 0.000 1.039 304 S CA 1.991 60.186 58.200 -0.009 0.000 1.033 304 S CB -0.545 62.692 63.200 0.062 0.000 0.887 304 S HN 0.658 nan 8.310 nan 0.000 0.447 305 D N 0.489 120.864 120.400 -0.043 0.000 2.183 305 D HA 0.001 4.686 4.640 0.075 0.000 0.203 305 D C 2.321 178.608 176.300 -0.022 0.000 0.969 305 D CA 0.684 54.666 54.000 -0.030 0.000 0.842 305 D CB -0.252 40.536 40.800 -0.020 0.000 0.957 305 D HN 0.456 nan 8.370 nan 0.000 0.484 306 R N 0.255 120.730 120.500 -0.041 0.000 2.070 306 R HA -0.086 4.299 4.340 0.075 0.000 0.232 306 R C 2.318 178.602 176.300 -0.027 0.000 1.138 306 R CA 0.672 56.811 56.100 0.066 0.000 0.936 306 R CB -0.448 29.890 30.300 0.063 0.000 0.839 306 R HN 0.096 nan 8.270 nan 0.000 0.429 307 I N 1.472 121.840 120.570 -0.337 0.000 2.454 307 I HA -0.252 3.964 4.170 0.075 0.000 0.254 307 I C 2.386 178.413 176.117 -0.150 0.000 1.156 307 I CA 1.443 62.537 61.300 -0.344 0.000 1.433 307 I CB -0.276 37.338 38.000 -0.643 0.000 1.082 307 I HN 0.182 nan 8.210 nan 0.000 0.432 308 Q N -0.487 119.252 119.800 -0.103 0.000 2.079 308 Q HA -0.155 4.230 4.340 0.075 0.000 0.200 308 Q C 2.212 178.230 176.000 0.031 0.000 0.974 308 Q CA 2.040 57.825 55.803 -0.031 0.000 0.840 308 Q CB 0.003 28.728 28.738 -0.022 0.000 0.898 308 Q HN 0.409 nan 8.270 nan 0.000 0.430 309 V N 0.903 120.865 119.914 0.080 0.000 2.427 309 V HA -0.257 3.908 4.120 0.075 0.000 0.248 309 V C 2.221 178.415 176.094 0.166 0.000 1.051 309 V CA 1.402 63.819 62.300 0.195 0.000 1.048 309 V CB -0.430 31.568 31.823 0.290 0.000 0.666 309 V HN 0.409 nan 8.190 nan 0.000 0.456 310 L N -0.712 120.510 121.223 -0.001 0.000 2.093 310 L HA -0.194 4.191 4.340 0.075 0.000 0.208 310 L C 2.653 179.473 176.870 -0.082 0.000 1.085 310 L CA 1.458 56.216 54.840 -0.137 0.000 0.755 310 L CB -0.546 41.359 42.059 -0.257 0.000 0.904 310 L HN 0.377 nan 8.230 nan 0.000 0.435 311 Q N -0.257 119.515 119.800 -0.046 0.000 2.046 311 Q HA -0.165 4.220 4.340 0.075 0.000 0.200 311 Q C 2.023 178.012 176.000 -0.017 0.000 0.975 311 Q CA 1.289 57.071 55.803 -0.036 0.000 0.836 311 Q CB -0.104 28.614 28.738 -0.033 0.000 0.896 311 Q HN 0.474 nan 8.270 nan 0.000 0.428 312 N N 0.459 119.171 118.700 0.020 0.000 2.244 312 N HA -0.135 4.650 4.740 0.075 0.000 0.183 312 N C 1.702 177.099 175.510 -0.188 0.000 1.016 312 N CA 0.913 53.984 53.050 0.036 0.000 0.866 312 N CB -0.097 38.481 38.487 0.152 0.000 0.980 312 N HN 0.286 nan 8.380 nan 0.000 0.430 313 M N 0.674 120.133 119.600 -0.235 0.000 2.067 313 M HA -0.138 4.387 4.480 0.075 0.000 0.260 313 M C 1.811 177.863 176.300 -0.415 0.000 1.069 313 M CA 1.451 56.400 55.300 -0.584 0.000 1.117 313 M CB -0.015 32.433 32.600 -0.253 0.000 1.334 313 M HN -0.146 nan 8.290 nan 0.000 0.407 314 V N -0.141 119.641 119.914 -0.221 0.000 2.515 314 V HA -0.272 3.893 4.120 0.075 0.000 0.250 314 V C 2.369 178.378 176.094 -0.142 0.000 1.058 314 V CA 2.204 64.395 62.300 -0.181 0.000 1.064 314 V CB -1.289 30.451 31.823 -0.138 0.000 0.675 314 V HN 0.607 nan 8.190 nan 0.000 0.461 315 H N -0.534 118.413 119.070 -0.205 0.000 2.387 315 H HA -0.161 4.440 4.556 0.074 0.000 0.299 315 H C 2.227 177.443 175.328 -0.186 0.000 1.090 315 H CA 2.031 57.998 56.048 -0.136 0.000 1.332 315 H CB -0.553 29.162 29.762 -0.077 0.000 1.386 315 H HN 0.408 nan 8.280 nan 0.000 0.516 316 C N 0.144 119.185 119.300 -0.432 0.000 2.446 316 C HA 0.060 4.565 4.460 0.075 0.000 0.277 316 C C 3.087 177.995 174.990 -0.137 0.000 1.275 316 C CA 0.966 59.585 59.018 -0.665 0.000 1.727 316 C CB -1.261 25.620 27.740 -1.433 0.000 2.010 316 C HN 0.771 nan 8.230 nan 0.000 0.486 317 A N 0.203 122.942 122.820 -0.136 0.000 1.930 317 A HA -0.208 4.157 4.320 0.075 0.000 0.217 317 A C 1.841 179.372 177.584 -0.089 0.000 1.175 317 A CA 2.188 54.215 52.037 -0.017 0.000 0.627 317 A CB -0.630 18.305 19.000 -0.108 0.000 0.815 317 A HN 0.566 nan 8.150 nan 0.000 0.443 318 D N -0.438 119.888 120.400 -0.123 0.000 2.178 318 D HA -0.039 4.646 4.640 0.075 0.000 0.202 318 D C 1.003 177.347 176.300 0.074 0.000 0.974 318 D CA 0.810 54.785 54.000 -0.041 0.000 0.841 318 D CB -0.093 40.703 40.800 -0.006 0.000 0.953 318 D HN 0.384 nan 8.370 nan 0.000 0.478 319 L N 0.396 121.636 121.223 0.028 0.000 3.034 319 L HA 0.237 4.622 4.340 0.075 0.000 0.245 319 L C 1.187 178.174 176.870 0.196 0.000 1.295 319 L CA -0.103 54.791 54.840 0.090 0.000 1.068 319 L CB 0.378 42.410 42.059 -0.046 0.000 1.426 319 L HN -0.001 nan 8.230 nan 0.000 0.531 320 S N -2.985 112.792 115.700 0.130 0.000 2.556 320 S HA 0.027 4.543 4.470 0.075 0.000 0.216 320 S C 1.424 175.928 174.600 -0.160 0.000 0.970 320 S CA -0.272 57.985 58.200 0.096 0.000 0.912 320 S CB -0.029 63.270 63.200 0.164 0.000 0.790 320 S HN 0.389 nan 8.310 nan 0.000 0.504 321 N N 3.570 122.161 118.700 -0.182 0.000 2.037 321 N HA -0.054 4.731 4.740 0.075 0.000 0.196 321 N C -1.196 174.085 175.510 -0.382 0.000 1.034 321 N CA 1.673 54.613 53.050 -0.184 0.000 0.861 321 N CB -1.876 36.607 38.487 -0.006 0.000 1.039 321 N HN 0.398 nan 8.380 nan 0.000 0.427 322 P HA -0.025 nan 4.420 nan 0.000 0.228 322 P C 0.961 177.897 177.300 -0.607 0.000 1.151 322 P CA 1.228 63.575 63.100 -1.254 0.000 0.770 322 P CB -0.153 31.135 31.700 -0.686 0.000 0.786 323 T N -5.501 108.812 114.554 -0.401 0.000 3.086 323 T HA 0.167 4.562 4.350 0.075 0.000 0.250 323 T C 0.810 175.514 174.700 0.007 0.000 1.074 323 T CA -0.126 61.819 62.100 -0.259 0.000 0.988 323 T CB -0.175 68.392 68.868 -0.501 0.000 0.988 323 T HN -0.171 nan 8.240 nan 0.000 0.530 324 K N 2.012 122.377 120.400 -0.058 0.000 2.109 324 K HA 0.482 4.847 4.320 0.075 0.000 0.243 324 K C -2.887 173.750 176.600 0.062 0.000 1.006 324 K CA -2.953 53.324 56.287 -0.017 0.000 0.917 324 K CB 0.171 32.627 32.500 -0.072 0.000 1.081 324 K HN -0.008 nan 8.250 nan 0.000 0.468 325 P HA -0.075 nan 4.420 nan 0.000 0.262 325 P C 0.950 178.290 177.300 0.067 0.000 1.182 325 P CA -0.010 63.120 63.100 0.050 0.000 0.761 325 P CB 0.336 32.054 31.700 0.030 0.000 0.795 326 L N 4.444 125.679 121.223 0.020 0.000 2.085 326 L HA -0.298 4.087 4.340 0.075 0.000 0.218 326 L C 2.288 179.079 176.870 -0.131 0.000 1.080 326 L CA 2.037 56.831 54.840 -0.077 0.000 0.776 326 L CB -1.122 40.741 42.059 -0.326 0.000 0.891 326 L HN 0.499 nan 8.230 nan 0.000 0.437 327 Q N -0.951 118.783 119.800 -0.110 0.000 2.112 327 Q HA -0.240 4.145 4.340 0.075 0.000 0.206 327 Q C 2.245 178.218 176.000 -0.045 0.000 0.987 327 Q CA 2.379 58.119 55.803 -0.106 0.000 0.858 327 Q CB -0.199 28.509 28.738 -0.051 0.000 0.905 327 Q HN 0.664 nan 8.270 nan 0.000 0.420 328 L N -0.493 120.771 121.223 0.068 0.000 2.068 328 L HA -0.144 4.241 4.340 0.075 0.000 0.204 328 L C 2.578 179.615 176.870 0.278 0.000 1.076 328 L CA 0.909 55.846 54.840 0.162 0.000 0.753 328 L CB -0.728 41.469 42.059 0.229 0.000 0.910 328 L HN 0.310 nan 8.230 nan 0.000 0.439 329 Y N 1.683 122.093 120.300 0.184 0.000 2.151 329 Y HA -0.265 4.330 4.550 0.074 0.000 0.284 329 Y C 2.683 178.719 175.900 0.226 0.000 1.166 329 Y CA 1.475 59.744 58.100 0.282 0.000 1.163 329 Y CB -0.447 38.128 38.460 0.192 0.000 0.974 329 Y HN 0.060 nan 8.280 nan 0.000 0.511 330 R N -0.127 120.367 120.500 -0.011 0.000 2.120 330 R HA -0.174 4.211 4.340 0.075 0.000 0.234 330 R C 2.186 178.432 176.300 -0.090 0.000 1.123 330 R CA 1.607 57.623 56.100 -0.140 0.000 0.975 330 R CB -0.306 29.821 30.300 -0.289 0.000 0.866 330 R HN 0.559 nan 8.270 nan 0.000 0.446 331 Q N -0.898 118.803 119.800 -0.165 0.000 2.172 331 Q HA -0.144 4.241 4.340 0.075 0.000 0.200 331 Q C 1.713 177.590 176.000 -0.205 0.000 0.964 331 Q CA 1.262 56.842 55.803 -0.371 0.000 0.855 331 Q CB -0.048 28.187 28.738 -0.839 0.000 0.918 331 Q HN 0.445 nan 8.270 nan 0.000 0.444 332 W N 0.412 121.819 121.300 0.177 0.000 2.381 332 W HA -0.128 4.575 4.660 0.072 0.000 0.301 332 W C 2.369 178.944 176.519 0.095 0.000 1.205 332 W CA 1.041 58.546 57.345 0.267 0.000 1.285 332 W CB -0.153 29.530 29.460 0.371 0.000 1.133 332 W HN 0.058 nan 8.180 nan 0.000 0.521 333 T N 0.078 114.785 114.554 0.255 0.000 2.708 333 T HA -0.209 4.186 4.350 0.075 0.000 0.266 333 T C 1.012 175.670 174.700 -0.071 0.000 1.037 333 T CA 1.802 63.917 62.100 0.025 0.000 1.146 333 T CB -0.546 68.309 68.868 -0.020 0.000 0.865 333 T HN 0.006 nan 8.240 nan 0.000 0.435 334 D N 0.732 121.110 120.400 -0.037 0.000 2.149 334 D HA -0.043 4.642 4.640 0.075 0.000 0.198 334 D C 2.387 178.632 176.300 -0.093 0.000 0.990 334 D CA 0.965 54.923 54.000 -0.070 0.000 0.839 334 D CB -0.164 40.585 40.800 -0.085 0.000 0.948 334 D HN 0.332 nan 8.370 nan 0.000 0.460 335 R N -0.321 120.157 120.500 -0.037 0.000 2.062 335 R HA 0.003 4.389 4.340 0.075 0.000 0.229 335 R C 2.255 178.496 176.300 -0.098 0.000 1.128 335 R CA 0.414 56.521 56.100 0.013 0.000 0.960 335 R CB -0.295 30.124 30.300 0.197 0.000 0.855 335 R HN 0.118 nan 8.270 nan 0.000 0.432 336 I N 0.679 121.087 120.570 -0.269 0.000 2.315 336 I HA -0.228 3.987 4.170 0.075 0.000 0.248 336 I C 1.821 177.397 176.117 -0.900 0.000 1.117 336 I CA 1.480 62.305 61.300 -0.792 0.000 1.404 336 I CB 0.005 37.254 38.000 -1.251 0.000 1.071 336 I HN 0.115 nan 8.210 nan 0.000 0.419 337 M N -0.249 118.954 119.600 -0.663 0.000 2.132 337 M HA -0.195 4.330 4.480 0.075 0.000 0.263 337 M C 2.242 178.116 176.300 -0.711 0.000 1.065 337 M CA 1.536 56.371 55.300 -0.775 0.000 1.122 337 M CB -1.503 30.736 32.600 -0.602 0.000 1.365 337 M HN 0.383 nan 8.290 nan 0.000 0.411 338 E N 0.226 120.228 120.200 -0.330 0.000 2.110 338 E HA -0.236 4.159 4.350 0.075 0.000 0.193 338 E C 1.951 178.519 176.600 -0.053 0.000 0.988 338 E CA 1.354 57.696 56.400 -0.095 0.000 0.804 338 E CB 0.040 29.723 29.700 -0.029 0.000 0.745 338 E HN 0.585 nan 8.360 nan 0.000 0.458 339 E N -0.792 119.341 120.200 -0.112 0.000 2.106 339 E HA -0.158 4.237 4.350 0.075 0.000 0.192 339 E C 1.755 178.432 176.600 0.127 0.000 0.984 339 E CA 0.734 57.136 56.400 0.003 0.000 0.806 339 E CB -0.027 29.672 29.700 -0.002 0.000 0.750 339 E HN 0.246 nan 8.360 nan 0.000 0.458 340 F N 0.148 119.985 119.950 -0.189 0.000 2.113 340 F HA -0.140 4.430 4.527 0.072 0.000 0.297 340 F C 2.060 177.847 175.800 -0.022 0.000 1.103 340 F CA 0.793 58.690 58.000 -0.171 0.000 1.248 340 F CB -1.001 37.809 39.000 -0.316 0.000 0.999 340 F HN 0.103 nan 8.300 nan 0.000 0.475 341 F N -0.022 120.016 119.950 0.146 0.000 2.171 341 F HA -0.137 4.434 4.527 0.074 0.000 0.300 341 F C 2.519 178.327 175.800 0.014 0.000 1.090 341 F CA 0.745 58.768 58.000 0.038 0.000 1.293 341 F CB -1.155 37.844 39.000 -0.002 0.000 1.013 341 F HN -0.101 nan 8.300 nan 0.000 0.486 342 R N 0.766 121.391 120.500 0.209 0.000 2.091 342 R HA -0.201 4.184 4.340 0.075 0.000 0.238 342 R C 2.208 178.541 176.300 0.056 0.000 1.136 342 R CA 1.694 57.859 56.100 0.108 0.000 0.959 342 R CB -0.813 29.535 30.300 0.080 0.000 0.856 342 R HN 0.420 nan 8.270 nan 0.000 0.437 343 Q N -0.940 118.885 119.800 0.042 0.000 2.119 343 Q HA -0.091 4.294 4.340 0.075 0.000 0.201 343 Q C 1.856 177.864 176.000 0.015 0.000 0.972 343 Q CA 1.750 57.515 55.803 -0.062 0.000 0.847 343 Q CB -0.315 28.368 28.738 -0.091 0.000 0.903 343 Q HN 0.431 nan 8.270 nan 0.000 0.433 344 G N 0.465 109.312 108.800 0.080 0.000 2.422 344 G HA2 -0.256 3.749 3.960 0.075 0.000 0.218 344 G HA3 -0.256 3.749 3.960 0.075 0.000 0.218 344 G C 0.847 175.790 174.900 0.071 0.000 1.146 344 G CA 1.038 46.190 45.100 0.087 0.000 0.769 344 G HN 0.383 nan 8.290 nan 0.000 0.547 345 D N 0.152 120.588 120.400 0.060 0.000 2.144 345 D HA -0.013 4.673 4.640 0.075 0.000 0.200 345 D C 2.639 178.984 176.300 0.075 0.000 0.978 345 D CA 0.424 54.453 54.000 0.049 0.000 0.833 345 D CB -0.155 40.666 40.800 0.036 0.000 0.961 345 D HN 0.206 nan 8.370 nan 0.000 0.470 346 R N 0.561 121.111 120.500 0.083 0.000 2.092 346 R HA -0.039 4.346 4.340 0.075 0.000 0.231 346 R C 1.982 178.412 176.300 0.216 0.000 1.119 346 R CA 0.806 56.987 56.100 0.135 0.000 0.970 346 R CB -0.121 30.236 30.300 0.094 0.000 0.864 346 R HN 0.360 nan 8.270 nan 0.000 0.440 347 E N 0.035 120.369 120.200 0.224 0.000 2.208 347 E HA -0.149 4.246 4.350 0.075 0.000 0.193 347 E C 2.047 178.719 176.600 0.119 0.000 0.988 347 E CA 0.570 57.099 56.400 0.216 0.000 0.828 347 E CB -0.008 29.811 29.700 0.198 0.000 0.763 347 E HN 0.203 nan 8.360 nan 0.000 0.478 348 R N 1.325 121.885 120.500 0.099 0.000 2.062 348 R HA -0.130 4.255 4.340 0.075 0.000 0.229 348 R C 1.862 178.202 176.300 0.068 0.000 1.128 348 R CA 1.328 57.473 56.100 0.076 0.000 0.960 348 R CB 0.109 30.454 30.300 0.075 0.000 0.855 348 R HN 0.130 nan 8.270 nan 0.000 0.432 349 E N 0.078 120.323 120.200 0.075 0.000 2.085 349 E HA -0.200 4.195 4.350 0.075 0.000 0.194 349 E C 1.860 178.493 176.600 0.055 0.000 0.994 349 E CA 1.222 57.660 56.400 0.064 0.000 0.801 349 E CB -0.021 29.721 29.700 0.071 0.000 0.743 349 E HN 0.317 nan 8.360 nan 0.000 0.453 350 R N -0.288 120.252 120.500 0.066 0.000 2.313 350 R HA 0.069 4.454 4.340 0.075 0.000 0.199 350 R C 1.054 177.367 176.300 0.022 0.000 0.958 350 R CA 0.449 56.574 56.100 0.041 0.000 1.047 350 R CB 0.252 30.575 30.300 0.038 0.000 0.955 350 R HN 0.248 nan 8.270 nan 0.000 0.481 351 G N 1.360 110.179 108.800 0.030 0.000 2.179 351 G HA2 -0.322 3.683 3.960 0.075 0.000 0.257 351 G HA3 -0.322 3.683 3.960 0.075 0.000 0.257 351 G C 0.172 175.080 174.900 0.014 0.000 1.010 351 G CA 0.368 45.480 45.100 0.020 0.000 0.736 351 G HN 0.209 nan 8.290 nan 0.000 0.513 352 M N -0.193 119.419 119.600 0.021 0.000 2.283 352 M HA 0.389 4.914 4.480 0.075 0.000 0.314 352 M C 0.710 177.026 176.300 0.027 0.000 1.153 352 M CA -0.476 54.831 55.300 0.012 0.000 1.084 352 M CB 0.748 33.352 32.600 0.008 0.000 1.468 352 M HN 0.244 nan 8.290 nan 0.000 0.474 353 E N 1.614 121.825 120.200 0.018 0.000 2.376 353 E HA 0.179 4.574 4.350 0.075 0.000 0.266 353 E C -1.109 175.513 176.600 0.036 0.000 1.009 353 E CA -0.248 56.165 56.400 0.022 0.000 0.902 353 E CB 0.607 30.314 29.700 0.011 0.000 0.972 353 E HN 0.456 nan 8.360 nan 0.000 0.439 354 I N 3.423 124.016 120.570 0.038 0.000 2.496 354 I HA -0.006 4.209 4.170 0.075 0.000 0.285 354 I C 0.569 176.699 176.117 0.020 0.000 1.080 354 I CA -0.142 61.184 61.300 0.043 0.000 1.404 354 I CB 1.208 39.236 38.000 0.045 0.000 1.403 354 I HN 0.449 nan 8.210 nan 0.000 0.539 355 S N 7.058 122.763 115.700 0.009 0.000 2.585 355 S HA 0.181 4.696 4.470 0.075 0.000 0.273 355 S C -2.162 172.394 174.600 -0.073 0.000 1.339 355 S CA -0.878 57.297 58.200 -0.043 0.000 1.028 355 S CB 0.433 63.584 63.200 -0.082 0.000 0.906 355 S HN 0.403 nan 8.310 nan 0.000 0.528 356 P HA 0.050 nan 4.420 nan 0.000 0.264 356 P C 0.352 177.573 177.300 -0.132 0.000 1.183 356 P CA 0.597 63.644 63.100 -0.087 0.000 0.763 356 P CB 0.054 31.699 31.700 -0.092 0.000 0.807 357 M N -0.462 119.122 119.600 -0.028 0.000 2.875 357 M HA -0.267 4.258 4.480 0.075 0.000 0.178 357 M C 0.155 176.533 176.300 0.130 0.000 0.644 357 M CA 0.741 56.072 55.300 0.051 0.000 0.665 357 M CB -2.646 29.966 32.600 0.020 0.000 2.406 357 M HN 0.350 nan 8.290 nan 0.000 0.333 358 C N 0.205 119.552 119.300 0.079 0.000 2.855 358 C HA 0.197 4.702 4.460 0.075 0.000 0.279 358 C C 0.912 176.072 174.990 0.284 0.000 1.270 358 C CA -0.309 58.820 59.018 0.186 0.000 1.702 358 C CB -0.537 27.206 27.740 0.005 0.000 1.949 358 C HN 0.408 nan 8.230 nan 0.000 0.618 359 D N 1.628 122.153 120.400 0.209 0.000 2.467 359 D HA 0.097 4.782 4.640 0.075 0.000 0.220 359 D C 1.237 177.414 176.300 -0.206 0.000 1.103 359 D CA -0.055 53.960 54.000 0.025 0.000 0.886 359 D CB 0.704 41.524 40.800 0.033 0.000 1.025 359 D HN 0.492 nan 8.370 nan 0.000 0.514 360 K N 2.832 122.822 120.400 -0.684 0.000 2.360 360 K HA -0.155 4.210 4.320 0.075 0.000 0.201 360 K C 0.791 177.003 176.600 -0.647 0.000 1.046 360 K CA 0.956 56.471 56.287 -1.288 0.000 0.945 360 K CB -0.002 31.683 32.500 -1.358 0.000 0.750 360 K HN 0.382 nan 8.250 nan 0.000 0.464 361 H N 0.790 119.711 119.070 -0.248 0.000 2.482 361 H HA 0.137 4.738 4.556 0.076 0.000 0.286 361 H C 0.133 175.407 175.328 -0.091 0.000 1.017 361 H CA 0.524 56.487 56.048 -0.141 0.000 1.322 361 H CB 0.248 29.955 29.762 -0.090 0.000 1.426 361 H HN 0.237 nan 8.280 nan 0.000 0.546 362 N N 0.812 119.526 118.700 0.024 0.000 2.844 362 N HA 0.417 5.203 4.740 0.075 0.000 0.268 362 N C -0.956 174.579 175.510 0.042 0.000 1.574 362 N CA -0.008 53.062 53.050 0.034 0.000 0.838 362 N CB 1.687 40.200 38.487 0.044 0.000 1.177 362 N HN 0.125 nan 8.380 nan 0.000 0.495 363 A N 0.062 122.908 122.820 0.044 0.000 2.413 363 A HA 0.784 5.149 4.320 0.075 0.000 0.307 363 A C -0.284 177.366 177.584 0.109 0.000 1.087 363 A CA -0.579 51.534 52.037 0.127 0.000 0.750 363 A CB 1.143 20.298 19.000 0.259 0.000 1.296 363 A HN 0.144 nan 8.150 nan 0.000 0.423 364 S N 1.476 117.243 115.700 0.113 0.000 2.112 364 S HA 0.244 4.759 4.470 0.075 0.000 0.151 364 S C 1.021 175.669 174.600 0.081 0.000 1.723 364 S CA -0.454 57.795 58.200 0.082 0.000 1.263 364 S CB 0.621 63.855 63.200 0.056 0.000 1.194 364 S HN 0.551 nan 8.310 nan 0.000 0.419 365 V N 1.921 121.897 119.914 0.104 0.000 2.231 365 V HA -0.278 3.887 4.120 0.075 0.000 0.250 365 V C 2.307 178.405 176.094 0.006 0.000 1.058 365 V CA 2.118 64.454 62.300 0.060 0.000 1.022 365 V CB -0.606 31.276 31.823 0.098 0.000 0.640 365 V HN 0.542 nan 8.190 nan 0.000 0.445 366 E N 0.130 120.378 120.200 0.080 0.000 2.058 366 E HA -0.209 4.186 4.350 0.075 0.000 0.194 366 E C 2.229 178.862 176.600 0.054 0.000 0.997 366 E CA 1.399 57.875 56.400 0.127 0.000 0.801 366 E CB -0.347 29.459 29.700 0.176 0.000 0.746 366 E HN 0.546 nan 8.360 nan 0.000 0.450 367 K N 0.212 120.644 120.400 0.054 0.000 2.063 367 K HA -0.085 4.280 4.320 0.075 0.000 0.208 367 K C 2.355 178.983 176.600 0.046 0.000 1.048 367 K CA 1.453 57.772 56.287 0.054 0.000 0.928 367 K CB -0.180 32.348 32.500 0.046 0.000 0.713 367 K HN -0.020 nan 8.250 nan 0.000 0.442 368 S N 0.901 116.615 115.700 0.024 0.000 2.382 368 S HA -0.137 4.378 4.470 0.075 0.000 0.228 368 S C 1.869 176.493 174.600 0.041 0.000 1.027 368 S CA 1.044 59.256 58.200 0.021 0.000 0.991 368 S CB -0.101 63.100 63.200 0.000 0.000 0.823 368 S HN 0.259 nan 8.310 nan 0.000 0.469 369 Q N 0.723 120.496 119.800 -0.045 0.000 2.046 369 Q HA 0.010 4.395 4.340 0.075 0.000 0.200 369 Q C 2.475 178.561 176.000 0.143 0.000 0.975 369 Q CA 0.973 56.757 55.803 -0.031 0.000 0.836 369 Q CB -0.875 27.514 28.738 -0.583 0.000 0.896 369 Q HN 0.433 nan 8.270 nan 0.000 0.428 370 V N 0.449 120.433 119.914 0.117 0.000 2.332 370 V HA -0.215 3.950 4.120 0.075 0.000 0.248 370 V C 2.297 178.513 176.094 0.203 0.000 1.055 370 V CA 1.996 64.402 62.300 0.177 0.000 1.038 370 V CB -1.218 30.698 31.823 0.155 0.000 0.651 370 V HN 0.445 nan 8.190 nan 0.000 0.450 371 G N -0.959 107.954 108.800 0.189 0.000 2.402 371 G HA2 -0.291 3.714 3.960 0.075 0.000 0.216 371 G HA3 -0.291 3.714 3.960 0.075 0.000 0.216 371 G C 1.526 176.613 174.900 0.312 0.000 1.162 371 G CA 0.861 46.090 45.100 0.215 0.000 0.777 371 G HN 0.456 nan 8.290 nan 0.000 0.539 372 F N 1.628 121.638 119.950 0.099 0.000 2.126 372 F HA -0.002 4.570 4.527 0.076 0.000 0.299 372 F C 2.414 178.306 175.800 0.152 0.000 1.096 372 F CA 0.832 58.892 58.000 0.100 0.000 1.255 372 F CB -0.343 38.690 39.000 0.055 0.000 0.997 372 F HN 0.117 nan 8.300 nan 0.000 0.479 373 I N -0.005 120.622 120.570 0.095 0.000 2.202 373 I HA -0.283 3.932 4.170 0.075 0.000 0.242 373 I C 2.048 178.221 176.117 0.094 0.000 1.091 373 I CA 1.570 62.873 61.300 0.004 0.000 1.368 373 I CB -0.612 37.454 38.000 0.110 0.000 1.058 373 I HN 0.018 nan 8.210 nan 0.000 0.410 374 D N 0.111 120.611 120.400 0.166 0.000 2.144 374 D HA -0.186 4.499 4.640 0.075 0.000 0.199 374 D C 1.845 178.176 176.300 0.052 0.000 0.984 374 D CA 1.701 55.764 54.000 0.106 0.000 0.834 374 D CB -0.134 40.759 40.800 0.154 0.000 0.955 374 D HN 0.388 nan 8.370 nan 0.000 0.465 375 Y N -0.762 119.585 120.300 0.078 0.000 2.507 375 Y HA 0.308 4.903 4.550 0.075 0.000 0.263 375 Y C 2.009 177.971 175.900 0.103 0.000 1.093 375 Y CA 0.006 58.165 58.100 0.099 0.000 1.285 375 Y CB 0.512 39.038 38.460 0.110 0.000 1.115 375 Y HN -0.073 nan 8.280 nan 0.000 0.533 376 I N -2.451 118.215 120.570 0.159 0.000 3.623 376 I HA -0.049 4.166 4.170 0.075 0.000 0.253 376 I C 1.782 177.856 176.117 -0.072 0.000 1.144 376 I CA 0.277 61.584 61.300 0.011 0.000 1.461 376 I CB -0.327 37.602 38.000 -0.118 0.000 1.575 376 I HN -0.260 nan 8.210 nan 0.000 0.445 377 V N 1.403 121.137 119.914 -0.299 0.000 2.261 377 V HA -0.315 3.850 4.120 0.075 0.000 0.246 377 V C 2.504 178.680 176.094 0.138 0.000 1.047 377 V CA 2.292 64.499 62.300 -0.154 0.000 1.015 377 V CB -1.056 30.541 31.823 -0.377 0.000 0.642 377 V HN 0.495 nan 8.190 nan 0.000 0.446 378 H N 0.888 119.980 119.070 0.037 0.000 2.357 378 H HA -0.065 4.536 4.556 0.075 0.000 0.301 378 H C -0.071 175.328 175.328 0.118 0.000 1.082 378 H CA 1.901 58.008 56.048 0.097 0.000 1.342 378 H CB -0.853 28.938 29.762 0.049 0.000 1.389 378 H HN 0.334 nan 8.280 nan 0.000 0.511 379 P HA -0.126 nan 4.420 nan 0.000 0.218 379 P C 1.867 179.219 177.300 0.086 0.000 1.149 379 P CA 0.729 63.918 63.100 0.147 0.000 0.817 379 P CB -0.086 31.703 31.700 0.148 0.000 0.785 380 L N -1.827 119.455 121.223 0.098 0.000 2.044 380 L HA 0.011 4.396 4.340 0.075 0.000 0.205 380 L C 1.963 178.791 176.870 -0.071 0.000 1.075 380 L CA 1.719 56.568 54.840 0.015 0.000 0.747 380 L CB -1.402 40.657 42.059 -0.001 0.000 0.903 380 L HN -0.072 nan 8.230 nan 0.000 0.435 381 W N 0.380 121.657 121.300 -0.039 0.000 2.425 381 W HA -0.088 4.616 4.660 0.074 0.000 0.277 381 W C 2.622 179.108 176.519 -0.055 0.000 1.231 381 W CA 1.331 58.653 57.345 -0.038 0.000 1.248 381 W CB -0.018 29.371 29.460 -0.118 0.000 1.117 381 W HN 0.314 nan 8.180 nan 0.000 0.568 382 E N -0.402 119.807 120.200 0.014 0.000 2.107 382 E HA -0.166 4.230 4.350 0.075 0.000 0.191 382 E C 1.768 178.383 176.600 0.025 0.000 0.982 382 E CA 1.779 58.147 56.400 -0.053 0.000 0.809 382 E CB -0.035 29.581 29.700 -0.140 0.000 0.756 382 E HN 0.105 nan 8.360 nan 0.000 0.459 383 T N 0.734 115.307 114.554 0.032 0.000 2.770 383 T HA -0.158 4.237 4.350 0.075 0.000 0.263 383 T C 1.292 176.003 174.700 0.018 0.000 1.039 383 T CA 0.985 63.095 62.100 0.017 0.000 1.142 383 T CB -0.485 68.392 68.868 0.015 0.000 0.868 383 T HN 0.425 nan 8.240 nan 0.000 0.435 384 W N 2.294 123.516 121.300 -0.130 0.000 2.358 384 W HA -0.114 4.592 4.660 0.077 0.000 0.303 384 W C 2.469 178.953 176.519 -0.059 0.000 1.208 384 W CA 1.278 58.528 57.345 -0.158 0.000 1.274 384 W CB -0.516 28.720 29.460 -0.373 0.000 1.138 384 W HN 0.307 nan 8.180 nan 0.000 0.515 385 A N 0.692 123.590 122.820 0.129 0.000 1.940 385 A HA -0.250 4.115 4.320 0.075 0.000 0.219 385 A C 1.685 179.264 177.584 -0.008 0.000 1.176 385 A CA 2.142 54.227 52.037 0.080 0.000 0.631 385 A CB -1.035 18.046 19.000 0.135 0.000 0.814 385 A HN 0.233 nan 8.150 nan 0.000 0.446 386 D N -0.632 119.755 120.400 -0.021 0.000 2.178 386 D HA -0.099 4.586 4.640 0.075 0.000 0.202 386 D C 1.831 178.065 176.300 -0.109 0.000 0.974 386 D CA 1.109 55.088 54.000 -0.035 0.000 0.841 386 D CB -0.283 40.486 40.800 -0.053 0.000 0.953 386 D HN 0.380 nan 8.370 nan 0.000 0.478 387 L N 0.739 121.820 121.223 -0.237 0.000 2.056 387 L HA -0.108 4.277 4.340 0.075 0.000 0.207 387 L C 1.786 178.451 176.870 -0.341 0.000 1.078 387 L CA 1.287 55.928 54.840 -0.331 0.000 0.749 387 L CB -0.078 41.664 42.059 -0.528 0.000 0.901 387 L HN 0.028 nan 8.230 nan 0.000 0.433 388 V N -3.122 116.545 119.914 -0.410 0.000 3.177 388 V HA 0.193 4.358 4.120 0.075 0.000 0.342 388 V C 0.964 176.974 176.094 -0.140 0.000 1.379 388 V CA -0.699 61.425 62.300 -0.293 0.000 1.191 388 V CB -1.525 30.079 31.823 -0.364 0.000 1.167 388 V HN 0.386 nan 8.190 nan 0.000 0.471 389 H N 4.147 123.120 119.070 -0.163 0.000 3.173 389 H HA 0.062 4.663 4.556 0.075 0.000 0.311 389 H C -1.778 173.501 175.328 -0.081 0.000 0.972 389 H CA 0.530 56.518 56.048 -0.101 0.000 1.384 389 H CB 1.671 31.381 29.762 -0.086 0.000 1.349 389 H HN 0.394 nan 8.280 nan 0.000 0.582 390 P HA 0.110 nan 4.420 nan 0.000 0.276 390 P C 0.089 177.198 177.300 -0.318 0.000 1.585 390 P CA -0.278 62.360 63.100 -0.770 0.000 1.162 390 P CB 0.437 31.594 31.700 -0.904 0.000 1.556 391 D N 1.756 122.038 120.400 -0.197 0.000 2.203 391 D HA -0.152 4.533 4.640 0.075 0.000 0.199 391 D C 1.558 177.796 176.300 -0.102 0.000 0.997 391 D CA 1.591 55.519 54.000 -0.119 0.000 0.863 391 D CB -0.359 40.398 40.800 -0.071 0.000 0.928 391 D HN 0.271 nan 8.370 nan 0.000 0.458 392 A N 0.035 122.811 122.820 -0.074 0.000 2.500 392 A HA 0.106 4.471 4.320 0.075 0.000 0.267 392 A C 1.729 179.266 177.584 -0.080 0.000 1.290 392 A CA -0.133 51.872 52.037 -0.053 0.000 0.928 392 A CB 0.215 19.308 19.000 0.155 0.000 1.066 392 A HN -0.062 nan 8.150 nan 0.000 0.516 393 Q N 1.106 120.845 119.800 -0.101 0.000 2.096 393 Q HA -0.198 4.187 4.340 0.075 0.000 0.204 393 Q C 1.110 177.061 176.000 -0.081 0.000 0.982 393 Q CA 2.392 58.148 55.803 -0.078 0.000 0.850 393 Q CB -0.210 28.470 28.738 -0.097 0.000 0.901 393 Q HN 0.621 nan 8.270 nan 0.000 0.422 394 D N -0.598 119.737 120.400 -0.109 0.000 2.178 394 D HA -0.092 4.593 4.640 0.075 0.000 0.202 394 D C 1.862 178.071 176.300 -0.150 0.000 0.974 394 D CA 1.029 54.966 54.000 -0.104 0.000 0.841 394 D CB -0.003 40.740 40.800 -0.095 0.000 0.953 394 D HN 0.383 nan 8.370 nan 0.000 0.478 395 I N 0.507 120.917 120.570 -0.267 0.000 2.315 395 I HA -0.229 3.986 4.170 0.075 0.000 0.248 395 I C 2.342 178.284 176.117 -0.292 0.000 1.117 395 I CA 0.434 61.486 61.300 -0.413 0.000 1.404 395 I CB -0.043 37.498 38.000 -0.766 0.000 1.071 395 I HN -0.005 nan 8.210 nan 0.000 0.419 396 L N 0.808 121.926 121.223 -0.176 0.000 2.093 396 L HA -0.185 4.200 4.340 0.075 0.000 0.208 396 L C 1.825 178.677 176.870 -0.030 0.000 1.085 396 L CA 1.952 56.737 54.840 -0.091 0.000 0.755 396 L CB -0.695 41.352 42.059 -0.020 0.000 0.904 396 L HN 0.132 nan 8.230 nan 0.000 0.435 397 D N -1.265 119.119 120.400 -0.027 0.000 2.144 397 D HA -0.141 4.544 4.640 0.075 0.000 0.200 397 D C 2.062 178.371 176.300 0.015 0.000 0.978 397 D CA 1.682 55.687 54.000 0.009 0.000 0.833 397 D CB -0.180 40.620 40.800 0.001 0.000 0.961 397 D HN 0.325 nan 8.370 nan 0.000 0.470 398 T N 1.064 115.609 114.554 -0.015 0.000 2.777 398 T HA -0.109 4.286 4.350 0.075 0.000 0.266 398 T C 1.863 176.572 174.700 0.016 0.000 1.040 398 T CA 0.395 62.499 62.100 0.007 0.000 1.141 398 T CB -0.288 68.581 68.868 0.002 0.000 0.868 398 T HN 0.035 nan 8.240 nan 0.000 0.444 399 L N 1.683 122.883 121.223 -0.039 0.000 2.042 399 L HA -0.095 4.290 4.340 0.075 0.000 0.210 399 L C 2.148 179.073 176.870 0.091 0.000 1.076 399 L CA 1.831 56.653 54.840 -0.029 0.000 0.749 399 L CB -0.679 41.323 42.059 -0.095 0.000 0.893 399 L HN 0.277 nan 8.230 nan 0.000 0.432 400 E N -0.895 119.370 120.200 0.109 0.000 2.152 400 E HA -0.177 4.218 4.350 0.075 0.000 0.192 400 E C 1.752 178.431 176.600 0.131 0.000 0.983 400 E CA 1.026 57.505 56.400 0.130 0.000 0.818 400 E CB -0.109 29.664 29.700 0.122 0.000 0.758 400 E HN 0.546 nan 8.360 nan 0.000 0.467 401 D N 0.684 121.155 120.400 0.118 0.000 2.117 401 D HA -0.106 4.579 4.640 0.075 0.000 0.198 401 D C 1.616 178.039 176.300 0.206 0.000 0.982 401 D CA 0.764 54.844 54.000 0.134 0.000 0.828 401 D CB -0.212 40.647 40.800 0.099 0.000 0.967 401 D HN 0.089 nan 8.370 nan 0.000 0.464 402 N N 0.743 119.583 118.700 0.232 0.000 2.188 402 N HA -0.119 4.666 4.740 0.075 0.000 0.184 402 N C 1.797 177.612 175.510 0.508 0.000 1.018 402 N CA 0.353 53.633 53.050 0.384 0.000 0.858 402 N CB -0.170 38.593 38.487 0.459 0.000 0.989 402 N HN 0.142 nan 8.380 nan 0.000 0.426 403 R N 1.675 122.400 120.500 0.375 0.000 2.073 403 R HA -0.090 4.295 4.340 0.075 0.000 0.234 403 R C 1.250 177.731 176.300 0.302 0.000 1.134 403 R CA 1.208 57.515 56.100 0.345 0.000 0.952 403 R CB -0.077 30.349 30.300 0.210 0.000 0.850 403 R HN 0.204 nan 8.270 nan 0.000 0.433 404 E N -0.619 119.722 120.200 0.235 0.000 2.110 404 E HA -0.218 4.177 4.350 0.075 0.000 0.193 404 E C 1.676 178.382 176.600 0.176 0.000 0.988 404 E CA 0.982 57.485 56.400 0.170 0.000 0.804 404 E CB -0.601 29.180 29.700 0.134 0.000 0.745 404 E HN 0.447 nan 8.360 nan 0.000 0.458 405 W N 0.867 122.209 121.300 0.070 0.000 2.335 405 W HA -0.254 4.451 4.660 0.075 0.000 0.311 405 W C 1.989 178.479 176.519 -0.047 0.000 1.213 405 W CA 1.583 58.916 57.345 -0.019 0.000 1.274 405 W CB -0.585 28.822 29.460 -0.088 0.000 1.148 405 W HN 0.040 nan 8.180 nan 0.000 0.498 406 Y N 0.427 120.848 120.300 0.203 0.000 2.293 406 Y HA -0.252 4.343 4.550 0.075 0.000 0.291 406 Y C 2.621 178.451 175.900 -0.116 0.000 1.137 406 Y CA 2.146 60.241 58.100 -0.008 0.000 1.202 406 Y CB -1.115 37.467 38.460 0.202 0.000 0.990 406 Y HN 0.065 nan 8.280 nan 0.000 0.537 407 Q N 0.383 120.249 119.800 0.110 0.000 2.124 407 Q HA -0.150 4.235 4.340 0.075 0.000 0.202 407 Q C 2.190 178.154 176.000 -0.060 0.000 0.977 407 Q CA 2.000 57.830 55.803 0.045 0.000 0.850 407 Q CB -0.448 28.330 28.738 0.067 0.000 0.901 407 Q HN 0.380 nan 8.270 nan 0.000 0.429 408 S N -1.704 113.903 115.700 -0.155 0.000 2.607 408 S HA -0.029 4.486 4.470 0.075 0.000 0.224 408 S C 1.311 175.725 174.600 -0.310 0.000 0.969 408 S CA 0.796 58.870 58.200 -0.210 0.000 0.927 408 S CB -0.326 62.740 63.200 -0.223 0.000 0.772 408 S HN 0.483 nan 8.310 nan 0.000 0.533 409 T N -1.036 113.286 114.554 -0.387 0.000 3.085 409 T HA 0.445 4.840 4.350 0.075 0.000 0.264 409 T C 0.347 174.943 174.700 -0.173 0.000 1.019 409 T CA -0.519 61.347 62.100 -0.390 0.000 0.910 409 T CB -0.516 67.919 68.868 -0.722 0.000 1.059 409 T HN 0.369 nan 8.240 nan 0.000 0.542 410 I N 4.720 125.231 120.570 -0.098 0.000 2.505 410 I HA 0.208 4.423 4.170 0.075 0.000 0.287 410 I C -1.860 174.237 176.117 -0.032 0.000 1.104 410 I CA -2.154 59.129 61.300 -0.030 0.000 1.387 410 I CB 0.582 38.581 38.000 -0.000 0.000 1.404 410 I HN 0.056 nan 8.210 nan 0.000 0.528 411 P HA 0.063 nan 4.420 nan 0.000 0.266 411 P C -0.933 176.363 177.300 -0.008 0.000 1.215 411 P CA 0.033 63.123 63.100 -0.016 0.000 0.763 411 P CB 0.723 32.420 31.700 -0.004 0.000 0.806 412 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 412 Q HA 0.000 4.385 4.340 0.075 0.000 0.214 412 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 412 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481