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 1ocj_1_A DATA FIRST_RESID 91 DATA SEQUENCE GNPFEGVQLW ANNYYRSEVH TLAIPQITDP ALRAAASAVA EVPSFQWLDR DATA SEQUENCE NVTVDTLLVQ TLSEIREANQ AGANPQYAAQ IVVYDLPDRD CAAAASNGEW DATA SEQUENCE AIANNGVNNY KAYINRIREI LISFSDVRTI LVIEPDSLAN MVTNMNVPKC DATA SEQUENCE SGAASTYREL TIYALKQLDL PHVAMYMDAG HAGWLGWPAN IQPAAELFAK DATA SEQUENCE IYEDAGKPRA VRGLATNVAN YNAWSVSSPP PYTSPNPNYD EKHYIEAFRP DATA SEQUENCE LLEARGFPAQ FIVDQGRSGK QPTGQKEWGH WcNAIGTGFG MRPTANTGHQ DATA SEQUENCE YVDAFVWVKP GGECDGTSDT TAARYAYHcG LEDALKPAPE AGQWFNEYFI DATA SEQUENCE QLLRNANPPF 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.901 3.960 -0.099 0.000 0.244 91 G C 0.000 174.930 174.900 0.050 0.000 0.946 91 G CA 0.000 45.119 45.100 0.031 0.000 0.502 92 N N 2.068 120.811 118.700 0.072 0.000 2.438 92 N HA 0.184 4.865 4.740 -0.099 0.000 0.267 92 N C -0.637 174.951 175.510 0.129 0.000 1.222 92 N CA -1.728 51.400 53.050 0.130 0.000 0.930 92 N CB 1.864 40.428 38.487 0.127 0.000 1.083 92 N HN 0.066 nan 8.380 nan 0.000 0.476 93 P HA -0.061 nan 4.420 nan 0.000 0.230 93 P C 0.708 177.944 177.300 -0.107 0.000 1.158 93 P CA 0.937 64.033 63.100 -0.006 0.000 0.769 93 P CB -0.005 31.657 31.700 -0.064 0.000 0.807 94 F N 0.260 120.242 119.950 0.053 0.000 2.710 94 F HA 0.138 4.605 4.527 -0.101 0.000 0.298 94 F C 1.420 177.224 175.800 0.006 0.000 1.137 94 F CA 0.095 58.110 58.000 0.025 0.000 1.444 94 F CB -0.250 38.755 39.000 0.008 0.000 1.111 94 F HN -0.074 nan 8.300 nan 0.000 0.580 95 E N -0.230 120.061 120.200 0.151 0.000 2.313 95 E HA 0.392 4.683 4.350 -0.099 0.000 0.276 95 E C 0.973 177.596 176.600 0.038 0.000 1.031 95 E CA 0.486 56.934 56.400 0.080 0.000 0.857 95 E CB 0.646 30.383 29.700 0.062 0.000 1.040 95 E HN 0.320 nan 8.360 nan 0.000 0.408 96 G N 2.352 111.165 108.800 0.022 0.000 2.141 96 G HA2 -0.235 3.666 3.960 -0.099 0.000 0.242 96 G HA3 -0.235 3.666 3.960 -0.099 0.000 0.242 96 G C -0.122 174.769 174.900 -0.015 0.000 0.982 96 G CA 0.228 45.328 45.100 0.001 0.000 0.662 96 G HN 0.904 nan 8.290 nan 0.000 0.527 97 V N -3.739 116.167 119.914 -0.013 0.000 3.078 97 V HA 0.857 4.917 4.120 -0.099 0.000 0.311 97 V C -0.211 175.860 176.094 -0.038 0.000 1.138 97 V CA -1.344 60.935 62.300 -0.036 0.000 1.007 97 V CB 1.766 33.572 31.823 -0.030 0.000 1.045 97 V HN 0.297 nan 8.190 nan 0.000 0.432 98 Q N 1.638 121.377 119.800 -0.101 0.000 2.214 98 Q HA 0.671 4.951 4.340 -0.099 0.000 0.251 98 Q C -1.155 174.899 176.000 0.089 0.000 0.936 98 Q CA -0.688 55.062 55.803 -0.088 0.000 0.894 98 Q CB 2.376 30.873 28.738 -0.401 0.000 1.252 98 Q HN 0.678 nan 8.270 nan 0.000 0.448 99 L N 1.376 122.699 121.223 0.166 0.000 2.292 99 L HA 0.302 4.582 4.340 -0.099 0.000 0.284 99 L C -0.240 176.858 176.870 0.380 0.000 1.065 99 L CA -0.663 54.312 54.840 0.225 0.000 0.806 99 L CB 0.684 42.833 42.059 0.148 0.000 1.175 99 L HN 0.550 nan 8.230 nan 0.000 0.431 100 W N 3.996 125.402 121.300 0.176 0.000 2.308 100 W HA 0.353 4.953 4.660 -0.100 0.000 0.324 100 W C -0.462 176.061 176.519 0.006 0.000 1.387 100 W CA -0.780 56.592 57.345 0.045 0.000 1.250 100 W CB 0.934 30.341 29.460 -0.088 0.000 1.257 100 W HN 0.537 nan 8.180 nan 0.000 0.554 101 A N 6.071 128.557 122.820 -0.556 0.000 2.260 101 A HA 0.236 4.497 4.320 -0.099 0.000 0.312 101 A C -0.186 176.917 177.584 -0.802 0.000 1.321 101 A CA -0.636 51.114 52.037 -0.478 0.000 0.928 101 A CB -0.070 18.746 19.000 -0.307 0.000 1.158 101 A HN 0.741 nan 8.150 nan 0.000 0.542 102 N N 1.383 119.883 118.700 -0.333 0.000 2.467 102 N HA 0.104 4.785 4.740 -0.099 0.000 0.262 102 N C 0.373 175.876 175.510 -0.013 0.000 1.234 102 N CA -0.322 52.665 53.050 -0.106 0.000 0.952 102 N CB 0.488 39.124 38.487 0.248 0.000 1.158 102 N HN 0.476 nan 8.380 nan 0.000 0.463 103 N N -0.725 118.028 118.700 0.087 0.000 2.463 103 N HA -0.091 4.589 4.740 -0.099 0.000 0.181 103 N C 0.771 176.345 175.510 0.108 0.000 1.078 103 N CA 0.314 53.398 53.050 0.058 0.000 0.902 103 N CB -0.240 38.285 38.487 0.063 0.000 0.970 103 N HN 0.674 nan 8.380 nan 0.000 0.451 104 Y N -0.363 119.984 120.300 0.078 0.000 2.163 104 Y HA -0.186 4.308 4.550 -0.092 0.000 0.288 104 Y C 2.019 177.948 175.900 0.048 0.000 1.136 104 Y CA 1.657 59.798 58.100 0.068 0.000 1.147 104 Y CB -0.573 37.959 38.460 0.120 0.000 0.987 104 Y HN 0.164 nan 8.280 nan 0.000 0.509 105 Y N 1.001 121.358 120.300 0.095 0.000 2.163 105 Y HA -0.212 4.279 4.550 -0.098 0.000 0.288 105 Y C 2.852 178.658 175.900 -0.156 0.000 1.136 105 Y CA 2.162 60.264 58.100 0.004 0.000 1.147 105 Y CB -0.598 37.972 38.460 0.184 0.000 0.987 105 Y HN 0.075 nan 8.280 nan 0.000 0.509 106 R N -0.054 120.450 120.500 0.006 0.000 2.119 106 R HA -0.213 4.068 4.340 -0.099 0.000 0.246 106 R C 2.421 178.622 176.300 -0.164 0.000 1.146 106 R CA 2.158 58.225 56.100 -0.054 0.000 0.962 106 R CB -0.577 29.717 30.300 -0.011 0.000 0.863 106 R HN 0.500 nan 8.270 nan 0.000 0.442 107 S N -0.739 114.819 115.700 -0.236 0.000 2.470 107 S HA -0.017 4.394 4.470 -0.099 0.000 0.225 107 S C 1.541 175.844 174.600 -0.494 0.000 1.006 107 S CA 0.514 58.551 58.200 -0.272 0.000 0.934 107 S CB 0.134 63.211 63.200 -0.206 0.000 0.778 107 S HN 0.448 nan 8.310 nan 0.000 0.517 108 E N 0.859 120.598 120.200 -0.768 0.000 2.077 108 E HA -0.073 4.217 4.350 -0.099 0.000 0.193 108 E C 2.040 177.819 176.600 -1.369 0.000 0.989 108 E CA 1.421 57.098 56.400 -1.206 0.000 0.800 108 E CB -0.258 28.486 29.700 -1.593 0.000 0.746 108 E HN 0.411 nan 8.360 nan 0.000 0.452 109 V N 0.912 120.117 119.914 -1.180 0.000 2.358 109 V HA -0.219 3.842 4.120 -0.099 0.000 0.246 109 V C 2.078 177.782 176.094 -0.650 0.000 1.047 109 V CA 1.629 63.335 62.300 -0.991 0.000 1.035 109 V CB -0.476 30.882 31.823 -0.775 0.000 0.658 109 V HN 0.353 nan 8.190 nan 0.000 0.452 110 H N 0.086 118.902 119.070 -0.425 0.000 2.448 110 H HA -0.039 4.458 4.556 -0.100 0.000 0.292 110 H C 2.504 177.686 175.328 -0.243 0.000 1.035 110 H CA 2.017 57.907 56.048 -0.263 0.000 1.349 110 H CB 0.128 29.769 29.762 -0.200 0.000 1.425 110 H HN 0.631 nan 8.280 nan 0.000 0.539 111 T N -1.925 112.506 114.554 -0.205 0.000 3.039 111 T HA 0.105 4.395 4.350 -0.099 0.000 0.250 111 T C 2.017 176.591 174.700 -0.210 0.000 1.052 111 T CA 0.088 62.080 62.100 -0.179 0.000 1.125 111 T CB -0.224 68.538 68.868 -0.176 0.000 0.908 111 T HN 0.113 nan 8.240 nan 0.000 0.473 112 L N 0.029 121.043 121.223 -0.348 0.000 2.425 112 L HA 0.527 4.808 4.340 -0.099 0.000 0.215 112 L C 3.001 179.786 176.870 -0.141 0.000 1.065 112 L CA 0.681 55.356 54.840 -0.275 0.000 0.842 112 L CB -0.391 41.385 42.059 -0.471 0.000 1.033 112 L HN 0.351 nan 8.230 nan 0.000 0.474 113 A N 0.404 123.082 122.820 -0.237 0.000 1.881 113 A HA 0.084 4.344 4.320 -0.099 0.000 0.210 113 A C 2.105 179.677 177.584 -0.020 0.000 1.239 113 A CA 0.408 52.415 52.037 -0.050 0.000 0.629 113 A CB -0.381 18.463 19.000 -0.260 0.000 0.906 113 A HN 0.153 nan 8.150 nan 0.000 0.460 114 I N 0.388 120.893 120.570 -0.109 0.000 2.226 114 I HA -0.154 3.956 4.170 -0.099 0.000 0.245 114 I C -0.828 175.283 176.117 -0.011 0.000 1.100 114 I CA 1.297 62.564 61.300 -0.055 0.000 1.374 114 I CB -0.745 37.179 38.000 -0.127 0.000 1.057 114 I HN 0.213 nan 8.210 nan 0.000 0.413 115 P HA -0.148 nan 4.420 nan 0.000 0.228 115 P C 0.916 178.227 177.300 0.018 0.000 1.151 115 P CA 1.135 64.235 63.100 -0.000 0.000 0.770 115 P CB -0.026 31.667 31.700 -0.011 0.000 0.786 116 Q N -1.330 118.491 119.800 0.035 0.000 2.282 116 Q HA 0.178 4.459 4.340 -0.099 0.000 0.206 116 Q C 0.449 176.484 176.000 0.058 0.000 0.878 116 Q CA 0.067 55.901 55.803 0.052 0.000 0.944 116 Q CB 0.468 29.251 28.738 0.075 0.000 1.100 116 Q HN 0.345 nan 8.270 nan 0.000 0.509 117 I N 2.077 122.683 120.570 0.059 0.000 2.312 117 I HA 0.022 4.133 4.170 -0.099 0.000 0.291 117 I C 1.176 177.319 176.117 0.042 0.000 1.031 117 I CA -0.018 61.319 61.300 0.062 0.000 1.293 117 I CB 1.532 39.580 38.000 0.080 0.000 1.403 117 I HN 0.047 nan 8.210 nan 0.000 0.484 118 T N -0.399 114.177 114.554 0.036 0.000 3.086 118 T HA 0.068 4.359 4.350 -0.099 0.000 0.250 118 T C 0.386 175.101 174.700 0.025 0.000 1.074 118 T CA -0.233 61.883 62.100 0.027 0.000 0.988 118 T CB -0.090 68.792 68.868 0.023 0.000 0.988 118 T HN 0.411 nan 8.240 nan 0.000 0.530 119 D N 2.177 122.594 120.400 0.029 0.000 2.317 119 D HA 0.338 4.919 4.640 -0.099 0.000 0.234 119 D C -1.776 174.543 176.300 0.031 0.000 1.112 119 D CA -2.638 51.378 54.000 0.027 0.000 0.840 119 D CB 2.106 42.921 40.800 0.026 0.000 1.078 119 D HN -0.084 nan 8.370 nan 0.000 0.486 120 P HA -0.144 nan 4.420 nan 0.000 0.216 120 P C 0.910 178.232 177.300 0.036 0.000 1.150 120 P CA 1.485 64.603 63.100 0.030 0.000 0.843 120 P CB 0.239 31.955 31.700 0.026 0.000 0.787 121 A N -0.681 122.161 122.820 0.037 0.000 1.898 121 A HA -0.134 4.127 4.320 -0.099 0.000 0.216 121 A C 2.262 179.878 177.584 0.054 0.000 1.181 121 A CA 1.257 53.321 52.037 0.045 0.000 0.620 121 A CB -1.570 17.455 19.000 0.042 0.000 0.819 121 A HN 0.107 nan 8.150 nan 0.000 0.442 122 L N -1.302 119.951 121.223 0.049 0.000 2.131 122 L HA -0.153 4.127 4.340 -0.099 0.000 0.210 122 L C 2.840 179.748 176.870 0.064 0.000 1.092 122 L CA 1.380 56.254 54.840 0.056 0.000 0.759 122 L CB -0.391 41.698 42.059 0.049 0.000 0.903 122 L HN 0.429 nan 8.230 nan 0.000 0.435 123 R N -0.296 120.236 120.500 0.054 0.000 2.075 123 R HA -0.119 4.161 4.340 -0.099 0.000 0.232 123 R C 2.361 178.681 176.300 0.033 0.000 1.126 123 R CA 1.258 57.385 56.100 0.045 0.000 0.963 123 R CB -0.151 30.171 30.300 0.035 0.000 0.858 123 R HN 0.333 nan 8.270 nan 0.000 0.435 124 A N 0.556 123.401 122.820 0.042 0.000 1.898 124 A HA -0.082 4.179 4.320 -0.099 0.000 0.216 124 A C 2.273 179.883 177.584 0.044 0.000 1.181 124 A CA 1.577 53.641 52.037 0.045 0.000 0.620 124 A CB -0.617 18.415 19.000 0.054 0.000 0.819 124 A HN 0.460 nan 8.150 nan 0.000 0.442 125 A N -0.087 122.767 122.820 0.057 0.000 1.933 125 A HA 0.169 4.429 4.320 -0.099 0.000 0.218 125 A C 2.487 180.021 177.584 -0.083 0.000 1.175 125 A CA 2.014 54.080 52.037 0.048 0.000 0.628 125 A CB -0.972 18.094 19.000 0.111 0.000 0.814 125 A HN 1.036 nan 8.150 nan 0.000 0.444 126 A N -0.430 122.390 122.820 -0.000 0.000 1.902 126 A HA -0.080 4.180 4.320 -0.099 0.000 0.217 126 A C 2.416 179.959 177.584 -0.070 0.000 1.181 126 A CA 2.058 54.140 52.037 0.076 0.000 0.623 126 A CB -0.872 18.252 19.000 0.207 0.000 0.818 126 A HN 0.458 nan 8.150 nan 0.000 0.443 127 S N -0.075 115.564 115.700 -0.100 0.000 2.382 127 S HA -0.054 4.357 4.470 -0.099 0.000 0.228 127 S C 2.231 176.813 174.600 -0.030 0.000 1.027 127 S CA 1.167 59.306 58.200 -0.100 0.000 0.991 127 S CB -0.409 62.802 63.200 0.019 0.000 0.823 127 S HN 0.800 nan 8.310 nan 0.000 0.469 128 A N 0.618 123.409 122.820 -0.049 0.000 1.898 128 A HA 0.015 4.276 4.320 -0.099 0.000 0.216 128 A C 2.283 179.764 177.584 -0.171 0.000 1.181 128 A CA 1.254 53.269 52.037 -0.037 0.000 0.620 128 A CB -0.858 18.186 19.000 0.074 0.000 0.819 128 A HN 0.351 nan 8.150 nan 0.000 0.442 129 V N -0.114 119.559 119.914 -0.401 0.000 2.626 129 V HA -0.100 3.960 4.120 -0.099 0.000 0.252 129 V C 2.725 178.837 176.094 0.031 0.000 1.067 129 V CA 1.761 63.800 62.300 -0.435 0.000 1.081 129 V CB -0.596 30.786 31.823 -0.735 0.000 0.686 129 V HN 0.584 nan 8.190 nan 0.000 0.468 130 A N -0.523 122.320 122.820 0.039 0.000 2.076 130 A HA -0.165 4.095 4.320 -0.099 0.000 0.220 130 A C 1.922 179.583 177.584 0.127 0.000 1.160 130 A CA 1.720 53.820 52.037 0.105 0.000 0.653 130 A CB -0.272 18.724 19.000 -0.006 0.000 0.801 130 A HN 0.605 nan 8.150 nan 0.000 0.455 131 E N -0.465 119.760 120.200 0.042 0.000 2.474 131 E HA 0.148 4.438 4.350 -0.099 0.000 0.195 131 E C -0.139 176.427 176.600 -0.056 0.000 1.039 131 E CA -0.028 56.365 56.400 -0.012 0.000 0.881 131 E CB 0.060 29.755 29.700 -0.008 0.000 0.970 131 E HN 0.300 nan 8.360 nan 0.000 0.486 132 V N 5.164 125.026 119.914 -0.087 0.000 2.470 132 V HA 0.093 4.154 4.120 -0.099 0.000 0.276 132 V C -2.072 173.895 176.094 -0.211 0.000 1.040 132 V CA -1.239 60.903 62.300 -0.264 0.000 1.008 132 V CB 0.672 32.127 31.823 -0.613 0.000 0.990 132 V HN 0.010 nan 8.190 nan 0.000 0.477 133 P HA 0.219 nan 4.420 nan 0.000 0.280 133 P C -0.446 176.864 177.300 0.016 0.000 1.300 133 P CA -0.009 63.053 63.100 -0.064 0.000 0.785 133 P CB 0.906 32.603 31.700 -0.006 0.000 0.874 134 S N 3.086 118.842 115.700 0.093 0.000 2.704 134 S HA 0.613 5.024 4.470 -0.099 0.000 0.305 134 S C -0.096 174.692 174.600 0.314 0.000 1.107 134 S CA -0.718 57.657 58.200 0.293 0.000 0.993 134 S CB 0.606 63.985 63.200 0.299 0.000 1.110 134 S HN 0.101 nan 8.310 nan 0.000 0.534 135 F N 1.317 121.441 119.950 0.290 0.000 2.450 135 F HA 0.323 4.784 4.527 -0.110 0.000 0.339 135 F C 1.189 177.214 175.800 0.374 0.000 1.146 135 F CA 0.108 58.267 58.000 0.265 0.000 1.267 135 F CB 0.553 39.654 39.000 0.169 0.000 1.178 135 F HN 0.534 nan 8.300 nan 0.000 0.585 136 Q N 1.196 121.261 119.800 0.442 0.000 2.274 136 Q HA 0.285 4.565 4.340 -0.099 0.000 0.260 136 Q C -1.626 174.656 176.000 0.471 0.000 0.974 136 Q CA -0.753 55.331 55.803 0.469 0.000 0.876 136 Q CB 1.794 30.697 28.738 0.275 0.000 1.297 136 Q HN 0.491 nan 8.270 nan 0.000 0.446 137 W N 2.907 124.320 121.300 0.188 0.000 2.429 137 W HA 0.381 4.987 4.660 -0.090 0.000 0.314 137 W C -0.515 176.103 176.519 0.165 0.000 1.062 137 W CA -0.567 56.896 57.345 0.197 0.000 1.211 137 W CB 0.733 30.314 29.460 0.202 0.000 1.305 137 W HN 0.457 nan 8.180 nan 0.000 0.476 138 L N 4.823 126.250 121.223 0.339 0.000 2.719 138 L HA 0.120 4.401 4.340 -0.099 0.000 0.236 138 L C 0.967 178.040 176.870 0.339 0.000 1.285 138 L CA -0.075 54.942 54.840 0.295 0.000 1.222 138 L CB -0.303 41.899 42.059 0.240 0.000 1.493 138 L HN 0.457 nan 8.230 nan 0.000 0.415 139 D N -0.161 120.425 120.400 0.310 0.000 2.349 139 D HA 0.013 4.593 4.640 -0.099 0.000 0.214 139 D C 0.582 176.851 176.300 -0.050 0.000 1.063 139 D CA -0.068 54.044 54.000 0.186 0.000 0.847 139 D CB 0.504 41.511 40.800 0.345 0.000 0.933 139 D HN 0.286 nan 8.370 nan 0.000 0.513 140 R N -0.278 120.211 120.500 -0.018 0.000 2.725 140 R HA 0.255 4.536 4.340 -0.099 0.000 0.277 140 R C 0.233 176.505 176.300 -0.047 0.000 0.987 140 R CA -0.728 55.290 56.100 -0.136 0.000 0.901 140 R CB 1.113 31.366 30.300 -0.079 0.000 1.207 140 R HN -0.224 nan 8.270 nan 0.000 0.463 141 N N 0.861 119.474 118.700 -0.145 0.000 2.205 141 N HA -0.159 4.521 4.740 -0.099 0.000 0.186 141 N C 1.418 177.025 175.510 0.162 0.000 1.015 141 N CA 1.227 54.345 53.050 0.114 0.000 0.862 141 N CB 0.131 38.726 38.487 0.181 0.000 0.986 141 N HN 0.370 nan 8.380 nan 0.000 0.429 142 V N 0.430 120.395 119.914 0.085 0.000 2.720 142 V HA -0.184 3.877 4.120 -0.099 0.000 0.256 142 V C 2.043 178.185 176.094 0.081 0.000 1.082 142 V CA 2.329 64.678 62.300 0.082 0.000 1.101 142 V CB -1.187 30.668 31.823 0.052 0.000 0.693 142 V HN 0.728 nan 8.190 nan 0.000 0.479 143 T N -3.003 111.605 114.554 0.090 0.000 2.962 143 T HA -0.125 4.165 4.350 -0.099 0.000 0.270 143 T C 1.751 176.499 174.700 0.080 0.000 1.088 143 T CA 1.529 63.679 62.100 0.083 0.000 1.127 143 T CB -0.397 68.535 68.868 0.108 0.000 0.883 143 T HN 0.319 nan 8.240 nan 0.000 0.493 144 V N 2.327 122.303 119.914 0.102 0.000 2.261 144 V HA -0.120 3.941 4.120 -0.099 0.000 0.246 144 V C 2.216 178.336 176.094 0.044 0.000 1.047 144 V CA 2.051 64.386 62.300 0.058 0.000 1.015 144 V CB -0.523 31.336 31.823 0.059 0.000 0.642 144 V HN 0.471 nan 8.190 nan 0.000 0.446 145 D N -0.698 119.738 120.400 0.060 0.000 2.319 145 D HA 0.050 4.630 4.640 -0.099 0.000 0.230 145 D C 1.550 177.877 176.300 0.046 0.000 1.094 145 D CA 1.020 55.052 54.000 0.054 0.000 0.856 145 D CB 0.410 41.246 40.800 0.061 0.000 0.915 145 D HN 0.725 nan 8.370 nan 0.000 0.517 146 T N -2.600 111.977 114.554 0.038 0.000 3.364 146 T HA 0.019 4.310 4.350 -0.099 0.000 0.179 146 T C 1.652 176.360 174.700 0.013 0.000 0.939 146 T CA -0.285 61.832 62.100 0.029 0.000 1.094 146 T CB -0.218 68.669 68.868 0.031 0.000 1.532 146 T HN -0.058 nan 8.240 nan 0.000 0.346 147 L N 1.453 122.683 121.223 0.011 0.000 2.013 147 L HA 0.113 4.393 4.340 -0.099 0.000 0.212 147 L C 2.415 179.275 176.870 -0.016 0.000 1.073 147 L CA 1.843 56.684 54.840 0.001 0.000 0.753 147 L CB -1.192 40.874 42.059 0.011 0.000 0.890 147 L HN 0.493 nan 8.230 nan 0.000 0.432 148 L N -1.400 119.813 121.223 -0.017 0.000 2.017 148 L HA -0.142 4.138 4.340 -0.099 0.000 0.208 148 L C 2.369 179.148 176.870 -0.153 0.000 1.073 148 L CA 1.864 56.664 54.840 -0.066 0.000 0.745 148 L CB -0.701 41.330 42.059 -0.045 0.000 0.894 148 L HN 0.110 nan 8.230 nan 0.000 0.432 149 V N -0.338 119.517 119.914 -0.099 0.000 2.343 149 V HA -0.342 3.719 4.120 -0.099 0.000 0.247 149 V C 2.589 178.586 176.094 -0.162 0.000 1.051 149 V CA 2.051 64.282 62.300 -0.116 0.000 1.036 149 V CB -0.756 31.090 31.823 0.039 0.000 0.654 149 V HN 0.653 nan 8.190 nan 0.000 0.451 150 Q N -0.273 119.477 119.800 -0.083 0.000 2.050 150 Q HA -0.212 4.068 4.340 -0.099 0.000 0.202 150 Q C 2.265 178.189 176.000 -0.128 0.000 0.980 150 Q CA 2.437 58.203 55.803 -0.062 0.000 0.840 150 Q CB -0.239 28.496 28.738 -0.004 0.000 0.898 150 Q HN 0.644 nan 8.270 nan 0.000 0.424 151 T N 1.018 115.484 114.554 -0.147 0.000 2.708 151 T HA -0.102 4.188 4.350 -0.099 0.000 0.266 151 T C 1.740 176.186 174.700 -0.422 0.000 1.037 151 T CA 1.329 63.315 62.100 -0.189 0.000 1.146 151 T CB -0.206 68.600 68.868 -0.103 0.000 0.865 151 T HN 0.241 nan 8.240 nan 0.000 0.435 152 L N 0.796 121.691 121.223 -0.547 0.000 2.083 152 L HA -0.087 4.194 4.340 -0.099 0.000 0.209 152 L C 2.847 179.288 176.870 -0.715 0.000 1.083 152 L CA 0.898 55.243 54.840 -0.825 0.000 0.752 152 L CB -0.570 40.623 42.059 -1.445 0.000 0.899 152 L HN 0.226 nan 8.230 nan 0.000 0.433 153 S N -0.365 115.031 115.700 -0.506 0.000 2.368 153 S HA -0.182 4.228 4.470 -0.099 0.000 0.225 153 S C 1.840 176.340 174.600 -0.166 0.000 1.030 153 S CA 1.245 59.390 58.200 -0.093 0.000 0.999 153 S CB -0.172 63.043 63.200 0.025 0.000 0.844 153 S HN 0.456 nan 8.310 nan 0.000 0.459 154 E N 0.663 120.702 120.200 -0.269 0.000 2.110 154 E HA -0.080 4.211 4.350 -0.099 0.000 0.193 154 E C 1.965 178.145 176.600 -0.701 0.000 0.988 154 E CA 0.949 57.151 56.400 -0.330 0.000 0.804 154 E CB -0.258 29.333 29.700 -0.182 0.000 0.745 154 E HN 0.483 nan 8.360 nan 0.000 0.458 155 I N 0.809 120.801 120.570 -0.963 0.000 2.252 155 I HA -0.257 3.854 4.170 -0.099 0.000 0.245 155 I C 2.743 178.618 176.117 -0.403 0.000 1.102 155 I CA 0.910 61.617 61.300 -0.988 0.000 1.385 155 I CB -0.237 37.274 38.000 -0.815 0.000 1.064 155 I HN 0.030 nan 8.210 nan 0.000 0.414 156 R N 1.279 121.638 120.500 -0.234 0.000 2.083 156 R HA -0.276 4.005 4.340 -0.099 0.000 0.237 156 R C 2.199 178.467 176.300 -0.054 0.000 1.137 156 R CA 2.236 58.301 56.100 -0.059 0.000 0.951 156 R CB -0.222 30.125 30.300 0.079 0.000 0.851 156 R HN 0.319 nan 8.270 nan 0.000 0.434 157 E N 0.036 120.188 120.200 -0.079 0.000 2.051 157 E HA -0.172 4.119 4.350 -0.099 0.000 0.192 157 E C 1.795 178.390 176.600 -0.008 0.000 0.991 157 E CA 1.627 58.007 56.400 -0.033 0.000 0.799 157 E CB -0.202 29.480 29.700 -0.031 0.000 0.748 157 E HN 0.482 nan 8.360 nan 0.000 0.449 158 A N 0.754 123.549 122.820 -0.041 0.000 1.902 158 A HA -0.217 4.044 4.320 -0.099 0.000 0.217 158 A C 1.991 179.665 177.584 0.151 0.000 1.181 158 A CA 1.777 53.867 52.037 0.089 0.000 0.623 158 A CB -0.700 18.366 19.000 0.109 0.000 0.818 158 A HN 0.281 nan 8.150 nan 0.000 0.443 159 N N -0.167 118.595 118.700 0.103 0.000 2.188 159 N HA -0.125 4.556 4.740 -0.099 0.000 0.184 159 N C 1.834 177.380 175.510 0.061 0.000 1.018 159 N CA 1.446 54.559 53.050 0.105 0.000 0.858 159 N CB -0.435 38.094 38.487 0.069 0.000 0.989 159 N HN 0.668 nan 8.380 nan 0.000 0.426 160 Q N -0.077 119.745 119.800 0.037 0.000 2.230 160 Q HA 0.138 4.418 4.340 -0.099 0.000 0.202 160 Q C 1.566 177.586 176.000 0.033 0.000 0.963 160 Q CA 0.954 56.772 55.803 0.025 0.000 0.866 160 Q CB 0.035 28.780 28.738 0.012 0.000 0.931 160 Q HN 0.346 nan 8.270 nan 0.000 0.452 161 A N -0.065 122.785 122.820 0.050 0.000 2.206 161 A HA 0.238 4.499 4.320 -0.099 0.000 0.211 161 A C 1.395 179.015 177.584 0.059 0.000 1.158 161 A CA 0.964 53.034 52.037 0.054 0.000 0.761 161 A CB -0.069 18.972 19.000 0.068 0.000 0.801 161 A HN 0.438 nan 8.150 nan 0.000 0.473 162 G N -2.298 106.540 108.800 0.063 0.000 2.148 162 G HA2 0.224 4.125 3.960 -0.099 0.000 0.157 162 G HA3 0.224 4.125 3.960 -0.099 0.000 0.157 162 G C 0.320 175.256 174.900 0.060 0.000 1.012 162 G CA -0.037 45.094 45.100 0.051 0.000 0.677 162 G HN 1.477 nan 8.290 nan 0.000 0.506 163 A N -0.033 122.848 122.820 0.102 0.000 2.587 163 A HA 0.467 4.727 4.320 -0.099 0.000 0.235 163 A C 0.422 177.996 177.584 -0.016 0.000 1.044 163 A CA 1.323 53.411 52.037 0.085 0.000 0.754 163 A CB 0.195 19.319 19.000 0.206 0.000 0.968 163 A HN 1.210 nan 8.150 nan 0.000 0.509 164 N N 2.286 120.950 118.700 -0.060 0.000 2.533 164 N HA 0.507 5.188 4.740 -0.099 0.000 0.289 164 N C -2.644 172.806 175.510 -0.101 0.000 1.103 164 N CA -1.290 51.721 53.050 -0.066 0.000 0.877 164 N CB 1.814 40.284 38.487 -0.028 0.000 1.419 164 N HN 0.480 nan 8.380 nan 0.000 0.517 165 P HA 0.171 nan 4.420 nan 0.000 0.275 165 P C -0.604 176.592 177.300 -0.173 0.000 1.266 165 P CA -0.369 62.663 63.100 -0.113 0.000 0.793 165 P CB 0.620 32.266 31.700 -0.090 0.000 1.074 166 Q N -0.195 119.546 119.800 -0.098 0.000 2.395 166 Q HA 0.066 4.347 4.340 -0.099 0.000 0.271 166 Q C -0.389 175.559 176.000 -0.086 0.000 1.026 166 Q CA 0.598 56.365 55.803 -0.061 0.000 0.900 166 Q CB -0.128 28.610 28.738 -0.001 0.000 1.266 166 Q HN 0.400 nan 8.270 nan 0.000 0.430 167 Y N -0.066 120.266 120.300 0.054 0.000 2.309 167 Y HA 0.345 4.835 4.550 -0.100 0.000 0.327 167 Y C 0.498 176.404 175.900 0.009 0.000 1.172 167 Y CA -0.228 57.924 58.100 0.086 0.000 1.280 167 Y CB 1.035 39.609 38.460 0.191 0.000 1.234 167 Y HN 0.607 nan 8.280 nan 0.000 0.512 168 A N 1.807 124.738 122.820 0.184 0.000 2.356 168 A HA 0.871 5.132 4.320 -0.099 0.000 0.323 168 A C -0.782 176.818 177.584 0.028 0.000 1.119 168 A CA -0.567 51.492 52.037 0.036 0.000 0.790 168 A CB 0.674 19.637 19.000 -0.061 0.000 1.273 168 A HN 0.821 nan 8.150 nan 0.000 0.452 169 A N 0.812 123.593 122.820 -0.066 0.000 2.304 169 A HA 0.651 4.911 4.320 -0.099 0.000 0.301 169 A C -0.241 177.222 177.584 -0.202 0.000 1.132 169 A CA -0.372 51.603 52.037 -0.103 0.000 0.819 169 A CB 0.432 19.352 19.000 -0.134 0.000 1.094 169 A HN 0.793 nan 8.150 nan 0.000 0.492 170 Q N 1.240 120.862 119.800 -0.297 0.000 2.303 170 Q HA 0.521 4.802 4.340 -0.099 0.000 0.267 170 Q C -1.392 174.347 176.000 -0.435 0.000 1.011 170 Q CA -0.318 55.041 55.803 -0.740 0.000 0.740 170 Q CB 1.959 29.843 28.738 -1.423 0.000 1.250 170 Q HN 0.599 nan 8.270 nan 0.000 0.458 171 I N 2.365 122.892 120.570 -0.072 0.000 2.582 171 I HA 0.434 4.545 4.170 -0.099 0.000 0.292 171 I C -0.353 175.920 176.117 0.261 0.000 1.066 171 I CA -0.954 60.430 61.300 0.140 0.000 1.053 171 I CB 2.119 40.144 38.000 0.043 0.000 1.241 171 I HN 0.295 nan 8.210 nan 0.000 0.421 172 V N 5.993 125.960 119.914 0.087 0.000 2.394 172 V HA 0.375 4.436 4.120 -0.099 0.000 0.282 172 V C 0.122 176.217 176.094 0.001 0.000 1.031 172 V CA -0.753 61.454 62.300 -0.156 0.000 0.881 172 V CB 1.978 33.298 31.823 -0.838 0.000 0.982 172 V HN 0.421 nan 8.190 nan 0.000 0.451 173 V N 5.842 125.793 119.914 0.062 0.000 2.364 173 V HA 0.359 4.419 4.120 -0.099 0.000 0.272 173 V C -0.703 175.588 176.094 0.328 0.000 1.036 173 V CA -0.376 62.056 62.300 0.220 0.000 0.880 173 V CB 0.877 32.813 31.823 0.188 0.000 0.991 173 V HN 0.793 nan 8.190 nan 0.000 0.460 174 Y N 4.271 124.714 120.300 0.238 0.000 2.517 174 Y HA 0.459 4.936 4.550 -0.122 0.000 0.328 174 Y C -0.355 175.607 175.900 0.104 0.000 1.130 174 Y CA -1.330 56.856 58.100 0.143 0.000 1.280 174 Y CB 0.982 39.507 38.460 0.108 0.000 1.101 174 Y HN 0.685 nan 8.280 nan 0.000 0.610 175 D N 3.014 123.500 120.400 0.144 0.000 2.881 175 D HA 0.200 4.780 4.640 -0.099 0.000 0.325 175 D C -0.436 175.902 176.300 0.064 0.000 1.621 175 D CA 0.111 54.008 54.000 -0.172 0.000 0.785 175 D CB 0.236 40.633 40.800 -0.671 0.000 1.233 175 D HN 0.434 nan 8.370 nan 0.000 0.447 176 L N 1.855 123.058 121.223 -0.033 0.000 2.506 176 L HA 0.189 4.470 4.340 -0.099 0.000 0.281 176 L C -1.674 175.167 176.870 -0.048 0.000 1.228 176 L CA -0.778 53.876 54.840 -0.310 0.000 0.850 176 L CB 0.261 42.033 42.059 -0.477 0.000 1.110 176 L HN 0.034 nan 8.230 nan 0.000 0.496 177 P HA 0.045 nan 4.420 nan 0.000 0.274 177 P C -0.718 176.681 177.300 0.166 0.000 1.231 177 P CA -0.175 63.023 63.100 0.164 0.000 0.790 177 P CB 0.640 32.432 31.700 0.153 0.000 0.951 178 D N -1.345 119.144 120.400 0.148 0.000 2.708 178 D HA -0.189 4.391 4.640 -0.099 0.000 0.236 178 D C 0.417 176.847 176.300 0.218 0.000 1.146 178 D CA 0.961 55.049 54.000 0.146 0.000 0.662 178 D CB -1.307 39.557 40.800 0.107 0.000 1.059 178 D HN 0.455 nan 8.370 nan 0.000 0.428 179 R N 0.755 121.331 120.500 0.126 0.000 2.698 179 R HA 0.056 4.337 4.340 -0.099 0.000 0.266 179 R C 0.254 176.633 176.300 0.133 0.000 1.026 179 R CA 0.339 56.491 56.100 0.087 0.000 1.102 179 R CB 0.424 30.673 30.300 -0.084 0.000 0.978 179 R HN 0.138 nan 8.270 nan 0.000 0.436 180 D N 1.697 122.208 120.400 0.185 0.000 2.705 180 D HA -0.176 4.404 4.640 -0.099 0.000 0.240 180 D C 1.220 177.610 176.300 0.151 0.000 1.137 180 D CA 0.975 55.068 54.000 0.156 0.000 0.677 180 D CB -1.602 39.235 40.800 0.062 0.000 1.049 180 D HN 0.767 nan 8.370 nan 0.000 0.427 181 C N -1.178 118.254 119.300 0.221 0.000 2.419 181 C HA 0.185 4.585 4.460 -0.099 0.000 0.281 181 C C 2.415 177.453 174.990 0.080 0.000 1.336 181 C CA 0.858 59.949 59.018 0.121 0.000 1.770 181 C CB -0.725 27.034 27.740 0.031 0.000 1.929 181 C HN 0.601 nan 8.230 nan 0.000 0.509 182 A N 0.426 123.302 122.820 0.093 0.000 2.308 182 A HA 0.678 4.938 4.320 -0.099 0.000 0.217 182 A C 1.290 178.908 177.584 0.056 0.000 1.216 182 A CA 0.632 52.707 52.037 0.064 0.000 0.864 182 A CB -0.566 18.470 19.000 0.061 0.000 0.902 182 A HN 0.845 nan 8.150 nan 0.000 0.499 183 A N -0.559 122.291 122.820 0.051 0.000 2.354 183 A HA 0.604 4.864 4.320 -0.099 0.000 0.269 183 A C 1.436 179.086 177.584 0.110 0.000 1.109 183 A CA 0.202 52.272 52.037 0.055 0.000 0.800 183 A CB 0.356 19.351 19.000 -0.008 0.000 1.045 183 A HN 1.008 nan 8.150 nan 0.000 0.489 184 A N 1.698 124.628 122.820 0.184 0.000 1.972 184 A HA 0.376 4.637 4.320 -0.099 0.000 0.219 184 A C 1.219 178.896 177.584 0.154 0.000 1.169 184 A CA 1.810 53.972 52.037 0.208 0.000 0.635 184 A CB -0.348 18.874 19.000 0.369 0.000 0.810 184 A HN 2.035 nan 8.150 nan 0.000 0.446 185 A N -1.442 121.458 122.820 0.134 0.000 2.435 185 A HA 0.682 4.942 4.320 -0.099 0.000 0.304 185 A C -0.349 177.276 177.584 0.068 0.000 1.064 185 A CA 0.138 52.233 52.037 0.097 0.000 0.727 185 A CB 1.375 20.429 19.000 0.090 0.000 1.284 185 A HN 0.675 nan 8.150 nan 0.000 0.415 186 S N 0.307 116.033 115.700 0.044 0.000 2.546 186 S HA 0.461 4.871 4.470 -0.099 0.000 0.274 186 S C -0.456 174.139 174.600 -0.008 0.000 1.121 186 S CA -0.681 57.524 58.200 0.009 0.000 0.887 186 S CB 1.091 64.292 63.200 0.003 0.000 1.094 186 S HN 0.590 nan 8.310 nan 0.000 0.474 187 N N 2.021 120.698 118.700 -0.039 0.000 2.322 187 N HA 0.179 4.860 4.740 -0.099 0.000 0.194 187 N C 0.727 176.152 175.510 -0.142 0.000 1.126 187 N CA 0.206 53.217 53.050 -0.065 0.000 0.845 187 N CB 0.155 38.612 38.487 -0.049 0.000 0.976 187 N HN 0.692 nan 8.380 nan 0.000 0.475 188 G N 1.167 109.868 108.800 -0.165 0.000 2.432 188 G HA2 0.006 3.907 3.960 -0.099 0.000 0.239 188 G HA3 0.006 3.907 3.960 -0.099 0.000 0.239 188 G C 0.914 175.691 174.900 -0.204 0.000 1.291 188 G CA -0.266 44.696 45.100 -0.231 0.000 0.863 188 G HN 0.367 nan 8.290 nan 0.000 0.560 189 E N 0.412 120.399 120.200 -0.355 0.000 2.452 189 E HA 0.041 4.332 4.350 -0.099 0.000 0.197 189 E C -0.472 176.023 176.600 -0.174 0.000 1.022 189 E CA -0.127 56.063 56.400 -0.350 0.000 0.890 189 E CB 0.357 29.732 29.700 -0.542 0.000 0.918 189 E HN 0.455 nan 8.360 nan 0.000 0.496 190 W N 0.771 122.048 121.300 -0.038 0.000 2.719 190 W HA 0.697 5.237 4.660 -0.200 0.000 0.352 190 W C -0.492 176.021 176.519 -0.010 0.000 1.085 190 W CA -1.520 55.813 57.345 -0.020 0.000 1.187 190 W CB 1.583 31.032 29.460 -0.018 0.000 1.417 190 W HN -0.059 nan 8.180 nan 0.000 0.557 191 A N 2.178 125.145 122.820 0.245 0.000 2.393 191 A HA 0.555 4.816 4.320 -0.099 0.000 0.306 191 A C 0.559 178.195 177.584 0.085 0.000 1.050 191 A CA -0.595 51.521 52.037 0.130 0.000 0.724 191 A CB 1.049 20.105 19.000 0.093 0.000 1.248 191 A HN 0.607 nan 8.150 nan 0.000 0.424 192 I N 1.613 122.222 120.570 0.063 0.000 2.208 192 I HA -0.312 3.799 4.170 -0.099 0.000 0.245 192 I C 2.643 178.768 176.117 0.013 0.000 1.097 192 I CA 2.008 63.325 61.300 0.030 0.000 1.363 192 I CB -0.141 37.870 38.000 0.019 0.000 1.051 192 I HN 0.750 nan 8.210 nan 0.000 0.413 193 A N -0.086 122.745 122.820 0.018 0.000 2.172 193 A HA -0.121 4.139 4.320 -0.099 0.000 0.216 193 A C 1.289 178.878 177.584 0.009 0.000 1.154 193 A CA 1.199 53.242 52.037 0.011 0.000 0.701 193 A CB -0.482 18.527 19.000 0.014 0.000 0.789 193 A HN 0.447 nan 8.150 nan 0.000 0.465 194 N N -0.173 118.537 118.700 0.015 0.000 2.696 194 N HA 0.127 4.807 4.740 -0.099 0.000 0.308 194 N C -0.108 175.389 175.510 -0.022 0.000 1.915 194 N CA -0.159 52.897 53.050 0.010 0.000 0.906 194 N CB -0.523 37.987 38.487 0.037 0.000 1.284 194 N HN 0.185 nan 8.380 nan 0.000 0.488 195 N N -0.882 117.791 118.700 -0.046 0.000 2.741 195 N HA -0.155 4.526 4.740 -0.099 0.000 0.251 195 N C 1.066 176.481 175.510 -0.159 0.000 1.112 195 N CA 1.085 54.078 53.050 -0.095 0.000 0.750 195 N CB -1.165 37.258 38.487 -0.107 0.000 1.119 195 N HN 0.572 nan 8.380 nan 0.000 0.561 196 G N -0.777 107.964 108.800 -0.097 0.000 2.408 196 G HA2 -0.161 3.740 3.960 -0.099 0.000 0.217 196 G HA3 -0.161 3.740 3.960 -0.099 0.000 0.217 196 G C 1.556 176.397 174.900 -0.100 0.000 1.150 196 G CA 1.058 46.099 45.100 -0.100 0.000 0.776 196 G HN 0.296 nan 8.290 nan 0.000 0.542 197 V N 1.662 121.537 119.914 -0.065 0.000 2.255 197 V HA -0.229 3.832 4.120 -0.099 0.000 0.247 197 V C 2.694 178.729 176.094 -0.098 0.000 1.051 197 V CA 2.020 64.288 62.300 -0.053 0.000 1.018 197 V CB -0.467 31.322 31.823 -0.056 0.000 0.641 197 V HN 0.329 nan 8.190 nan 0.000 0.445 198 N N 0.620 119.235 118.700 -0.141 0.000 2.166 198 N HA -0.135 4.545 4.740 -0.099 0.000 0.186 198 N C 1.648 177.015 175.510 -0.238 0.000 1.019 198 N CA 1.366 54.317 53.050 -0.165 0.000 0.856 198 N CB -0.615 37.789 38.487 -0.138 0.000 0.993 198 N HN 0.486 nan 8.380 nan 0.000 0.426 199 N N 0.366 118.820 118.700 -0.409 0.000 2.120 199 N HA -0.166 4.514 4.740 -0.099 0.000 0.188 199 N C 1.699 176.815 175.510 -0.657 0.000 1.024 199 N CA 0.716 53.296 53.050 -0.783 0.000 0.852 199 N CB -0.661 36.843 38.487 -1.637 0.000 1.003 199 N HN 0.365 nan 8.380 nan 0.000 0.424 200 Y N 1.842 121.869 120.300 -0.455 0.000 2.200 200 Y HA -0.075 4.805 4.550 0.550 0.000 0.290 200 Y C 2.064 178.024 175.900 0.101 0.000 1.137 200 Y CA 1.533 59.620 58.100 -0.022 0.000 1.163 200 Y CB -0.006 38.499 38.460 0.075 0.000 0.988 200 Y HN -0.048 nan 8.280 nan 0.000 0.518 201 K N -0.243 120.156 120.400 -0.002 0.000 2.057 201 K HA -0.176 4.084 4.320 -0.099 0.000 0.207 201 K C 2.315 178.932 176.600 0.028 0.000 1.049 201 K CA 1.161 57.388 56.287 -0.099 0.000 0.931 201 K CB -0.389 31.889 32.500 -0.369 0.000 0.714 201 K HN 0.383 nan 8.250 nan 0.000 0.440 202 A N 0.910 123.718 122.820 -0.021 0.000 1.902 202 A HA -0.216 4.045 4.320 -0.099 0.000 0.217 202 A C 2.068 179.701 177.584 0.081 0.000 1.181 202 A CA 1.385 53.432 52.037 0.017 0.000 0.623 202 A CB -0.791 18.193 19.000 -0.027 0.000 0.818 202 A HN 0.473 nan 8.150 nan 0.000 0.443 203 Y N 0.660 120.928 120.300 -0.052 0.000 2.097 203 Y HA -0.239 4.027 4.550 -0.473 0.000 0.282 203 Y C 2.001 177.866 175.900 -0.059 0.000 1.152 203 Y CA 1.924 60.027 58.100 0.006 0.000 1.136 203 Y CB -0.183 38.358 38.460 0.134 0.000 0.975 203 Y HN 0.229 nan 8.280 nan 0.000 0.498 204 I N 1.173 121.672 120.570 -0.118 0.000 2.226 204 I HA -0.311 3.799 4.170 -0.099 0.000 0.245 204 I C 1.796 177.874 176.117 -0.064 0.000 1.100 204 I CA 1.427 62.633 61.300 -0.156 0.000 1.374 204 I CB -1.476 36.541 38.000 0.028 0.000 1.057 204 I HN 0.406 nan 8.210 nan 0.000 0.413 205 N N 0.785 119.506 118.700 0.035 0.000 2.166 205 N HA -0.203 4.478 4.740 -0.099 0.000 0.186 205 N C 1.962 177.467 175.510 -0.008 0.000 1.019 205 N CA 1.002 54.070 53.050 0.030 0.000 0.856 205 N CB -0.404 38.126 38.487 0.073 0.000 0.993 205 N HN 0.249 nan 8.380 nan 0.000 0.426 206 R N 1.239 121.730 120.500 -0.016 0.000 2.073 206 R HA 0.165 4.446 4.340 -0.099 0.000 0.229 206 R C 2.081 178.352 176.300 -0.048 0.000 1.120 206 R CA 0.781 56.872 56.100 -0.015 0.000 0.967 206 R CB -0.710 29.600 30.300 0.016 0.000 0.862 206 R HN 0.199 nan 8.270 nan 0.000 0.436 207 I N 0.348 120.840 120.570 -0.130 0.000 2.208 207 I HA -0.325 3.786 4.170 -0.099 0.000 0.245 207 I C 2.664 178.742 176.117 -0.065 0.000 1.097 207 I CA 1.684 62.901 61.300 -0.139 0.000 1.363 207 I CB -0.365 37.474 38.000 -0.269 0.000 1.051 207 I HN 0.247 nan 8.210 nan 0.000 0.413 208 R N 1.144 121.605 120.500 -0.065 0.000 2.083 208 R HA -0.217 4.064 4.340 -0.099 0.000 0.237 208 R C 2.157 178.460 176.300 0.004 0.000 1.137 208 R CA 1.881 57.961 56.100 -0.033 0.000 0.951 208 R CB -0.162 30.109 30.300 -0.049 0.000 0.851 208 R HN 0.408 nan 8.270 nan 0.000 0.434 209 E N 0.136 120.338 120.200 0.003 0.000 2.085 209 E HA -0.223 4.068 4.350 -0.099 0.000 0.194 209 E C 2.059 178.684 176.600 0.041 0.000 0.994 209 E CA 1.716 58.125 56.400 0.014 0.000 0.801 209 E CB -0.154 29.552 29.700 0.010 0.000 0.743 209 E HN 0.431 nan 8.360 nan 0.000 0.453 210 I N 0.849 121.458 120.570 0.065 0.000 2.252 210 I HA -0.261 3.849 4.170 -0.099 0.000 0.245 210 I C 2.306 178.562 176.117 0.231 0.000 1.102 210 I CA 0.886 62.276 61.300 0.150 0.000 1.385 210 I CB -0.172 37.904 38.000 0.125 0.000 1.064 210 I HN 0.103 nan 8.210 nan 0.000 0.414 211 L N 0.331 121.651 121.223 0.162 0.000 2.083 211 L HA -0.220 4.061 4.340 -0.099 0.000 0.209 211 L C 2.522 179.557 176.870 0.275 0.000 1.083 211 L CA 1.472 56.460 54.840 0.247 0.000 0.752 211 L CB -0.510 41.630 42.059 0.135 0.000 0.899 211 L HN 0.239 nan 8.230 nan 0.000 0.433 212 I N -0.815 119.842 120.570 0.145 0.000 2.286 212 I HA -0.294 3.817 4.170 -0.099 0.000 0.248 212 I C 2.768 178.857 176.117 -0.047 0.000 1.115 212 I CA 1.266 62.600 61.300 0.056 0.000 1.392 212 I CB -0.235 37.779 38.000 0.023 0.000 1.065 212 I HN 0.192 nan 8.210 nan 0.000 0.418 213 S N 0.119 115.787 115.700 -0.054 0.000 2.447 213 S HA -0.041 4.369 4.470 -0.099 0.000 0.233 213 S C 1.016 175.349 174.600 -0.444 0.000 1.006 213 S CA 1.023 59.079 58.200 -0.239 0.000 0.957 213 S CB -0.150 62.895 63.200 -0.259 0.000 0.773 213 S HN 0.366 nan 8.310 nan 0.000 0.507 214 F N 1.490 121.384 119.950 -0.094 0.000 2.831 214 F HA 0.337 4.802 4.527 -0.102 0.000 0.355 214 F C 1.530 177.167 175.800 -0.272 0.000 1.341 214 F CA -0.330 57.599 58.000 -0.119 0.000 1.201 214 F CB 0.341 39.307 39.000 -0.056 0.000 1.058 214 F HN 0.172 nan 8.300 nan 0.000 0.514 215 S N -1.493 113.984 115.700 -0.372 0.000 2.555 215 S HA -0.160 4.251 4.470 -0.099 0.000 0.230 215 S C 1.469 175.794 174.600 -0.458 0.000 0.978 215 S CA 1.033 58.691 58.200 -0.903 0.000 0.934 215 S CB -0.357 62.493 63.200 -0.582 0.000 0.766 215 S HN 0.523 nan 8.310 nan 0.000 0.533 216 D N 1.059 121.342 120.400 -0.195 0.000 2.349 216 D HA 0.030 4.611 4.640 -0.099 0.000 0.224 216 D C 0.078 176.372 176.300 -0.009 0.000 1.029 216 D CA -0.007 53.946 54.000 -0.079 0.000 0.879 216 D CB -0.135 40.634 40.800 -0.053 0.000 0.906 216 D HN 0.348 nan 8.370 nan 0.000 0.528 217 V N 1.440 121.375 119.914 0.034 0.000 2.313 217 V HA 0.204 4.264 4.120 -0.099 0.000 0.278 217 V C 0.440 176.611 176.094 0.128 0.000 1.017 217 V CA -1.068 61.268 62.300 0.060 0.000 0.823 217 V CB 1.220 33.059 31.823 0.028 0.000 1.010 217 V HN 0.032 nan 8.190 nan 0.000 0.443 218 R N 2.984 123.527 120.500 0.071 0.000 2.538 218 R HA 0.225 4.506 4.340 -0.099 0.000 0.282 218 R C -0.467 175.826 176.300 -0.011 0.000 1.009 218 R CA 0.533 56.662 56.100 0.048 0.000 1.063 218 R CB 0.388 30.681 30.300 -0.013 0.000 0.945 218 R HN 0.730 nan 8.270 nan 0.000 0.414 219 T N 6.148 120.672 114.554 -0.051 0.000 2.881 219 T HA 0.391 4.682 4.350 -0.099 0.000 0.291 219 T C -0.323 174.305 174.700 -0.121 0.000 0.990 219 T CA -0.511 61.532 62.100 -0.096 0.000 0.976 219 T CB 0.895 69.714 68.868 -0.082 0.000 0.970 219 T HN 0.455 nan 8.240 nan 0.000 0.438 220 I N 4.045 124.542 120.570 -0.123 0.000 2.339 220 I HA 0.444 4.554 4.170 -0.099 0.000 0.290 220 I C -0.514 175.668 176.117 0.110 0.000 0.994 220 I CA -0.700 60.581 61.300 -0.032 0.000 1.191 220 I CB 1.131 39.039 38.000 -0.154 0.000 1.343 220 I HN 0.335 nan 8.210 nan 0.000 0.458 221 L N 6.751 128.088 121.223 0.189 0.000 2.329 221 L HA 0.577 4.858 4.340 -0.099 0.000 0.279 221 L C -0.571 176.466 176.870 0.278 0.000 1.014 221 L CA -1.036 53.930 54.840 0.210 0.000 0.814 221 L CB 2.020 44.131 42.059 0.086 0.000 1.257 221 L HN 0.233 nan 8.230 nan 0.000 0.424 222 V N 4.453 124.488 119.914 0.203 0.000 2.383 222 V HA 0.324 4.384 4.120 -0.099 0.000 0.275 222 V C 0.197 176.290 176.094 -0.003 0.000 1.036 222 V CA -0.432 61.883 62.300 0.026 0.000 0.889 222 V CB 1.713 33.379 31.823 -0.261 0.000 0.985 222 V HN 0.405 nan 8.190 nan 0.000 0.459 223 I N 4.998 125.589 120.570 0.036 0.000 2.297 223 I HA 0.365 4.476 4.170 -0.099 0.000 0.291 223 I C 0.446 176.582 176.117 0.032 0.000 1.033 223 I CA -0.359 60.980 61.300 0.065 0.000 1.253 223 I CB 0.619 38.679 38.000 0.101 0.000 1.396 223 I HN 0.686 nan 8.210 nan 0.000 0.476 224 E N 4.491 124.712 120.200 0.034 0.000 2.560 224 E HA -0.166 4.125 4.350 -0.099 0.000 0.158 224 E C -2.342 174.201 176.600 -0.094 0.000 1.709 224 E CA -0.023 56.399 56.400 0.036 0.000 0.653 224 E CB -1.103 28.633 29.700 0.060 0.000 1.090 224 E HN 0.401 nan 8.360 nan 0.000 0.355 225 P HA -0.033 nan 4.420 nan 0.000 0.266 225 P C 0.423 177.626 177.300 -0.162 0.000 1.193 225 P CA 0.510 63.410 63.100 -0.334 0.000 0.770 225 P CB 0.400 31.706 31.700 -0.657 0.000 0.836 226 D N 0.106 120.506 120.400 -0.001 0.000 2.723 226 D HA -0.164 4.417 4.640 -0.099 0.000 0.236 226 D C 0.443 176.845 176.300 0.169 0.000 1.138 226 D CA 1.395 55.506 54.000 0.184 0.000 0.676 226 D CB -1.169 39.729 40.800 0.164 0.000 1.069 226 D HN 0.356 nan 8.370 nan 0.000 0.430 227 S N -1.430 114.305 115.700 0.058 0.000 3.128 227 S HA 0.259 4.670 4.470 -0.099 0.000 0.171 227 S C 1.967 176.661 174.600 0.158 0.000 0.707 227 S CA 0.009 58.191 58.200 -0.029 0.000 0.851 227 S CB -0.507 62.506 63.200 -0.311 0.000 0.872 227 S HN 0.153 nan 8.310 nan 0.000 0.724 228 L N 2.101 123.369 121.223 0.075 0.000 2.265 228 L HA 0.086 4.367 4.340 -0.099 0.000 0.215 228 L C 2.992 179.819 176.870 -0.072 0.000 1.117 228 L CA 0.979 55.829 54.840 0.017 0.000 0.782 228 L CB -0.744 41.226 42.059 -0.148 0.000 0.914 228 L HN 0.640 nan 8.230 nan 0.000 0.441 229 A N 0.195 122.931 122.820 -0.141 0.000 2.024 229 A HA -0.203 4.058 4.320 -0.099 0.000 0.220 229 A C 2.015 179.460 177.584 -0.232 0.000 1.164 229 A CA 1.557 53.289 52.037 -0.508 0.000 0.643 229 A CB -0.487 17.637 19.000 -1.460 0.000 0.806 229 A HN 0.472 nan 8.150 nan 0.000 0.451 230 N N -0.813 117.967 118.700 0.132 0.000 2.309 230 N HA -0.118 4.563 4.740 -0.099 0.000 0.182 230 N C 1.361 176.961 175.510 0.150 0.000 1.018 230 N CA 1.450 54.698 53.050 0.330 0.000 0.876 230 N CB -0.249 38.441 38.487 0.339 0.000 0.972 230 N HN 0.406 nan 8.380 nan 0.000 0.434 231 M N 0.076 119.711 119.600 0.058 0.000 2.374 231 M HA -0.038 4.383 4.480 -0.099 0.000 0.264 231 M C 1.987 178.286 176.300 -0.001 0.000 1.067 231 M CA 0.638 55.939 55.300 0.000 0.000 1.103 231 M CB -0.123 32.451 32.600 -0.044 0.000 1.402 231 M HN -0.120 nan 8.290 nan 0.000 0.444 232 V N -1.081 118.833 119.914 0.000 0.000 2.407 232 V HA -0.136 3.925 4.120 -0.099 0.000 0.245 232 V C 2.176 178.306 176.094 0.060 0.000 1.041 232 V CA 2.064 64.372 62.300 0.012 0.000 1.040 232 V CB -0.990 30.823 31.823 -0.017 0.000 0.671 232 V HN 0.645 nan 8.190 nan 0.000 0.455 233 T N -4.550 110.085 114.554 0.136 0.000 2.958 233 T HA 0.147 4.437 4.350 -0.099 0.000 0.256 233 T C 1.019 175.784 174.700 0.108 0.000 0.983 233 T CA 0.035 62.219 62.100 0.140 0.000 0.924 233 T CB 0.008 69.017 68.868 0.234 0.000 1.136 233 T HN 0.307 nan 8.240 nan 0.000 0.506 234 N N 0.692 119.472 118.700 0.133 0.000 2.234 234 N HA 0.318 4.999 4.740 -0.099 0.000 0.227 234 N C 0.998 176.537 175.510 0.048 0.000 1.151 234 N CA -0.109 52.995 53.050 0.090 0.000 0.865 234 N CB 0.475 39.041 38.487 0.131 0.000 1.066 234 N HN 0.285 nan 8.380 nan 0.000 0.515 235 M N 0.735 120.354 119.600 0.031 0.000 2.460 235 M HA -0.032 4.389 4.480 -0.099 0.000 0.263 235 M C 1.452 177.751 176.300 -0.002 0.000 1.071 235 M CA 0.730 56.031 55.300 0.003 0.000 1.096 235 M CB -0.682 31.915 32.600 -0.005 0.000 1.408 235 M HN 0.257 nan 8.290 nan 0.000 0.463 236 N N 1.004 119.706 118.700 0.004 0.000 2.364 236 N HA -0.069 4.612 4.740 -0.099 0.000 0.183 236 N C 0.358 175.869 175.510 0.002 0.000 1.022 236 N CA 0.528 53.578 53.050 0.000 0.000 0.883 236 N CB -0.553 37.934 38.487 -0.000 0.000 0.965 236 N HN 0.196 nan 8.380 nan 0.000 0.438 237 V N 3.159 123.077 119.914 0.007 0.000 2.439 237 V HA 0.086 4.146 4.120 -0.099 0.000 0.271 237 V C -1.195 174.898 176.094 -0.003 0.000 1.040 237 V CA -0.993 61.312 62.300 0.009 0.000 1.002 237 V CB 1.162 32.998 31.823 0.021 0.000 1.000 237 V HN 0.022 nan 8.190 nan 0.000 0.477 238 P HA -0.180 nan 4.420 nan 0.000 0.216 238 P C 1.689 178.975 177.300 -0.023 0.000 1.153 238 P CA 1.191 64.284 63.100 -0.012 0.000 0.858 238 P CB 0.246 31.943 31.700 -0.005 0.000 0.789 239 K N -0.946 119.444 120.400 -0.016 0.000 2.097 239 K HA -0.167 4.094 4.320 -0.099 0.000 0.206 239 K C 2.112 178.667 176.600 -0.075 0.000 1.049 239 K CA 1.333 57.602 56.287 -0.029 0.000 0.933 239 K CB -0.786 31.712 32.500 -0.003 0.000 0.717 239 K HN 0.121 nan 8.250 nan 0.000 0.442 240 C N 0.974 120.234 119.300 -0.067 0.000 2.453 240 C HA -0.079 4.322 4.460 -0.099 0.000 0.277 240 C C 2.936 177.843 174.990 -0.139 0.000 1.262 240 C CA 1.605 60.554 59.018 -0.116 0.000 1.718 240 C CB -1.019 26.699 27.740 -0.037 0.000 2.031 240 C HN 0.723 nan 8.230 nan 0.000 0.480 241 S N 0.515 116.166 115.700 -0.082 0.000 2.399 241 S HA -0.005 4.405 4.470 -0.099 0.000 0.231 241 S C 2.023 176.568 174.600 -0.091 0.000 1.022 241 S CA 1.626 59.781 58.200 -0.075 0.000 0.983 241 S CB -1.082 62.092 63.200 -0.044 0.000 0.803 241 S HN 0.737 nan 8.310 nan 0.000 0.480 242 G N 0.948 109.694 108.800 -0.090 0.000 2.448 242 G HA2 0.236 4.137 3.960 -0.099 0.000 0.218 242 G HA3 0.236 4.137 3.960 -0.099 0.000 0.218 242 G C 1.439 176.263 174.900 -0.127 0.000 1.135 242 G CA 0.530 45.578 45.100 -0.085 0.000 0.784 242 G HN 0.772 nan 8.290 nan 0.000 0.543 243 A N 0.447 123.133 122.820 -0.223 0.000 2.147 243 A HA 0.643 4.904 4.320 -0.099 0.000 0.211 243 A C 2.578 179.898 177.584 -0.440 0.000 1.160 243 A CA 1.298 53.115 52.037 -0.366 0.000 0.781 243 A CB -0.245 18.379 19.000 -0.626 0.000 0.842 243 A HN 0.511 nan 8.150 nan 0.000 0.475 244 A N 0.139 122.763 122.820 -0.326 0.000 1.883 244 A HA -0.130 4.130 4.320 -0.099 0.000 0.217 244 A C 2.399 179.925 177.584 -0.098 0.000 1.186 244 A CA 2.229 54.129 52.037 -0.227 0.000 0.624 244 A CB -0.893 18.025 19.000 -0.137 0.000 0.822 244 A HN 0.423 nan 8.150 nan 0.000 0.444 245 S N -0.669 114.988 115.700 -0.073 0.000 2.382 245 S HA -0.112 4.299 4.470 -0.099 0.000 0.228 245 S C 2.012 176.614 174.600 0.003 0.000 1.027 245 S CA 1.693 59.877 58.200 -0.027 0.000 0.991 245 S CB -0.470 62.713 63.200 -0.027 0.000 0.823 245 S HN 0.713 nan 8.310 nan 0.000 0.469 246 T N 1.199 115.752 114.554 -0.001 0.000 2.777 246 T HA -0.042 4.249 4.350 -0.099 0.000 0.266 246 T C 1.460 176.240 174.700 0.134 0.000 1.040 246 T CA 0.997 63.123 62.100 0.044 0.000 1.141 246 T CB -0.370 68.517 68.868 0.032 0.000 0.868 246 T HN 0.326 nan 8.240 nan 0.000 0.444 247 Y N 1.631 121.900 120.300 -0.052 0.000 2.165 247 Y HA -0.051 4.452 4.550 -0.078 0.000 0.286 247 Y C 2.625 178.505 175.900 -0.034 0.000 1.155 247 Y CA 0.551 58.618 58.100 -0.055 0.000 1.164 247 Y CB -0.752 37.684 38.460 -0.040 0.000 0.978 247 Y HN 0.111 nan 8.280 nan 0.000 0.513 248 R N 0.377 120.959 120.500 0.136 0.000 2.066 248 R HA -0.180 4.101 4.340 -0.099 0.000 0.232 248 R C 2.336 178.676 176.300 0.068 0.000 1.131 248 R CA 1.706 57.846 56.100 0.066 0.000 0.955 248 R CB -0.291 30.025 30.300 0.026 0.000 0.851 248 R HN 0.436 nan 8.270 nan 0.000 0.432 249 E N 0.326 120.565 120.200 0.065 0.000 2.077 249 E HA -0.196 4.095 4.350 -0.099 0.000 0.193 249 E C 1.948 178.620 176.600 0.120 0.000 0.989 249 E CA 1.155 57.598 56.400 0.073 0.000 0.800 249 E CB -0.019 29.709 29.700 0.046 0.000 0.746 249 E HN 0.395 nan 8.360 nan 0.000 0.452 250 L N 0.370 121.657 121.223 0.105 0.000 2.217 250 L HA -0.084 4.196 4.340 -0.099 0.000 0.211 250 L C 2.543 179.559 176.870 0.244 0.000 1.107 250 L CA 1.129 56.068 54.840 0.166 0.000 0.783 250 L CB -0.313 41.730 42.059 -0.026 0.000 0.919 250 L HN 0.189 nan 8.230 nan 0.000 0.442 251 T N 0.381 115.021 114.554 0.144 0.000 2.708 251 T HA -0.140 4.151 4.350 -0.099 0.000 0.266 251 T C 1.938 176.728 174.700 0.150 0.000 1.037 251 T CA 1.300 63.488 62.100 0.147 0.000 1.146 251 T CB -0.171 68.753 68.868 0.093 0.000 0.865 251 T HN 0.171 nan 8.240 nan 0.000 0.435 252 I N -0.038 120.606 120.570 0.124 0.000 2.208 252 I HA -0.224 3.886 4.170 -0.099 0.000 0.245 252 I C 2.254 178.443 176.117 0.121 0.000 1.097 252 I CA 1.564 62.919 61.300 0.091 0.000 1.363 252 I CB -0.423 37.616 38.000 0.064 0.000 1.051 252 I HN 0.209 nan 8.210 nan 0.000 0.413 253 Y N 1.599 121.942 120.300 0.071 0.000 2.097 253 Y HA -0.357 4.101 4.550 -0.153 0.000 0.282 253 Y C 2.557 178.507 175.900 0.082 0.000 1.152 253 Y CA 1.753 59.901 58.100 0.080 0.000 1.136 253 Y CB -0.452 38.081 38.460 0.120 0.000 0.975 253 Y HN 0.141 nan 8.280 nan 0.000 0.498 254 A N 0.147 123.110 122.820 0.239 0.000 1.902 254 A HA -0.180 4.081 4.320 -0.099 0.000 0.217 254 A C 2.301 179.891 177.584 0.010 0.000 1.181 254 A CA 1.919 54.036 52.037 0.134 0.000 0.623 254 A CB -1.195 17.962 19.000 0.262 0.000 0.818 254 A HN 0.561 nan 8.150 nan 0.000 0.443 255 L N -0.935 120.304 121.223 0.026 0.000 2.083 255 L HA -0.215 4.066 4.340 -0.099 0.000 0.209 255 L C 2.572 179.399 176.870 -0.072 0.000 1.083 255 L CA 1.804 56.635 54.840 -0.015 0.000 0.752 255 L CB -0.467 41.591 42.059 -0.002 0.000 0.899 255 L HN 0.380 nan 8.230 nan 0.000 0.433 256 K N -0.723 119.614 120.400 -0.105 0.000 2.076 256 K HA -0.102 4.158 4.320 -0.099 0.000 0.204 256 K C 2.230 178.720 176.600 -0.183 0.000 1.051 256 K CA 0.732 56.934 56.287 -0.141 0.000 0.949 256 K CB -0.013 32.399 32.500 -0.148 0.000 0.726 256 K HN 0.238 nan 8.250 nan 0.000 0.443 257 Q N 0.562 120.202 119.800 -0.268 0.000 2.123 257 Q HA -0.021 4.260 4.340 -0.099 0.000 0.199 257 Q C 1.796 177.701 176.000 -0.158 0.000 0.966 257 Q CA 1.054 56.695 55.803 -0.270 0.000 0.845 257 Q CB 0.159 28.640 28.738 -0.429 0.000 0.907 257 Q HN 0.349 nan 8.270 nan 0.000 0.439 258 L N 1.018 122.165 121.223 -0.126 0.000 2.653 258 L HA 0.113 4.394 4.340 -0.099 0.000 0.231 258 L C 0.317 177.126 176.870 -0.102 0.000 1.153 258 L CA -0.290 54.490 54.840 -0.100 0.000 0.933 258 L CB 0.059 42.070 42.059 -0.079 0.000 1.175 258 L HN -0.056 nan 8.230 nan 0.000 0.473 259 D N 1.964 122.306 120.400 -0.098 0.000 2.498 259 D HA 0.247 4.827 4.640 -0.099 0.000 0.229 259 D C -0.386 175.868 176.300 -0.077 0.000 1.188 259 D CA 0.359 54.306 54.000 -0.089 0.000 1.028 259 D CB -0.060 40.688 40.800 -0.085 0.000 1.087 259 D HN 0.114 nan 8.370 nan 0.000 0.510 260 L N 3.746 124.913 121.223 -0.093 0.000 2.354 260 L HA 0.413 4.694 4.340 -0.099 0.000 0.269 260 L C -1.389 175.455 176.870 -0.043 0.000 1.005 260 L CA -2.294 52.515 54.840 -0.052 0.000 0.819 260 L CB 2.066 44.085 42.059 -0.066 0.000 1.311 260 L HN 0.047 nan 8.230 nan 0.000 0.423 261 P HA -0.172 nan 4.420 nan 0.000 0.219 261 P C 0.834 178.179 177.300 0.075 0.000 1.146 261 P CA 1.297 64.432 63.100 0.059 0.000 0.808 261 P CB -0.028 31.716 31.700 0.074 0.000 0.779 262 H N -2.704 116.349 119.070 -0.029 0.000 2.529 262 H HA 0.255 4.754 4.556 -0.096 0.000 0.277 262 H C -0.016 175.289 175.328 -0.038 0.000 1.004 262 H CA -0.048 55.982 56.048 -0.030 0.000 1.167 262 H CB -0.566 29.184 29.762 -0.021 0.000 1.445 262 H HN -0.077 nan 8.280 nan 0.000 0.554 263 V N 1.251 120.955 119.914 -0.350 0.000 2.667 263 V HA 0.678 4.739 4.120 -0.099 0.000 0.308 263 V C 0.061 176.056 176.094 -0.165 0.000 1.048 263 V CA -0.570 61.549 62.300 -0.303 0.000 0.928 263 V CB 1.552 33.167 31.823 -0.348 0.000 1.004 263 V HN 0.618 nan 8.190 nan 0.000 0.444 264 A N 5.363 128.106 122.820 -0.128 0.000 2.356 264 A HA 0.899 5.160 4.320 -0.099 0.000 0.310 264 A C -0.760 176.763 177.584 -0.101 0.000 1.075 264 A CA -0.590 51.370 52.037 -0.129 0.000 0.746 264 A CB 1.270 20.215 19.000 -0.092 0.000 1.221 264 A HN 0.787 nan 8.150 nan 0.000 0.443 265 M N 1.794 121.281 119.600 -0.188 0.000 2.383 265 M HA 0.485 4.905 4.480 -0.099 0.000 0.325 265 M C -1.765 174.365 176.300 -0.285 0.000 1.092 265 M CA -0.226 55.013 55.300 -0.102 0.000 0.961 265 M CB 1.892 34.460 32.600 -0.054 0.000 1.672 265 M HN 0.701 nan 8.290 nan 0.000 0.438 266 Y N 2.454 122.769 120.300 0.026 0.000 2.326 266 Y HA 0.477 4.964 4.550 -0.105 0.000 0.331 266 Y C -0.188 175.694 175.900 -0.029 0.000 0.962 266 Y CA -0.673 57.414 58.100 -0.021 0.000 1.167 266 Y CB 1.398 39.844 38.460 -0.024 0.000 1.148 266 Y HN 0.577 nan 8.280 nan 0.000 0.463 267 M N 2.548 122.203 119.600 0.092 0.000 2.217 267 M HA 0.084 4.504 4.480 -0.099 0.000 0.354 267 M C -0.085 176.223 176.300 0.013 0.000 1.225 267 M CA 0.015 55.368 55.300 0.088 0.000 1.137 267 M CB 0.416 33.127 32.600 0.186 0.000 1.576 267 M HN 0.691 nan 8.290 nan 0.000 0.461 268 D N 2.137 122.550 120.400 0.021 0.000 2.488 268 D HA 0.213 4.794 4.640 -0.099 0.000 0.238 268 D C -0.335 175.942 176.300 -0.038 0.000 1.138 268 D CA 0.354 54.339 54.000 -0.024 0.000 0.873 268 D CB 0.719 41.491 40.800 -0.046 0.000 1.183 268 D HN 0.661 nan 8.370 nan 0.000 0.458 269 A N 3.510 126.284 122.820 -0.077 0.000 2.992 269 A HA 0.629 4.889 4.320 -0.099 0.000 0.263 269 A C 0.900 178.483 177.584 -0.002 0.000 0.928 269 A CA 0.178 52.147 52.037 -0.113 0.000 1.061 269 A CB -0.209 18.662 19.000 -0.215 0.000 1.173 269 A HN 0.987 nan 8.150 nan 0.000 0.482 270 G N 0.838 109.570 108.800 -0.113 0.000 2.582 270 G HA2 -0.022 3.878 3.960 -0.099 0.000 0.288 270 G HA3 -0.022 3.878 3.960 -0.099 0.000 0.288 270 G C -0.031 174.991 174.900 0.203 0.000 1.247 270 G CA 1.208 46.246 45.100 -0.105 0.000 0.972 270 G HN 2.460 nan 8.290 nan 0.000 0.557 271 H N -4.044 115.072 119.070 0.076 0.000 2.948 271 H HA 0.783 5.279 4.556 -0.101 0.000 0.315 271 H C 1.095 176.194 175.328 -0.382 0.000 1.360 271 H CA 0.468 56.542 56.048 0.043 0.000 1.125 271 H CB 0.834 30.660 29.762 0.106 0.000 1.844 271 H HN 1.362 nan 8.280 nan 0.000 0.529 272 A N 0.343 123.096 122.820 -0.111 0.000 1.978 272 A HA -0.017 4.243 4.320 -0.099 0.000 0.220 272 A C 2.111 179.292 177.584 -0.672 0.000 1.170 272 A CA 1.840 53.634 52.037 -0.406 0.000 0.636 272 A CB -1.454 17.609 19.000 0.105 0.000 0.810 272 A HN 0.942 nan 8.150 nan 0.000 0.448 273 G N -3.290 104.936 108.800 -0.955 0.000 2.985 273 G HA2 0.081 3.981 3.960 -0.099 0.000 0.209 273 G HA3 0.081 3.981 3.960 -0.099 0.000 0.209 273 G C 0.979 175.471 174.900 -0.681 0.000 1.165 273 G CA 0.640 44.633 45.100 -1.846 0.000 0.776 273 G HN 0.556 nan 8.290 nan 0.000 0.541 274 W N 0.140 120.881 121.300 -0.931 0.000 3.539 274 W HA 0.350 4.949 4.660 -0.100 0.000 0.233 274 W C 1.623 177.961 176.519 -0.300 0.000 0.900 274 W CA 0.448 57.458 57.345 -0.558 0.000 2.360 274 W CB -0.399 28.607 29.460 -0.756 0.000 1.171 274 W HN 0.023 nan 8.180 nan 0.000 0.627 275 L N 0.753 121.795 121.223 -0.301 0.000 2.585 275 L HA 0.262 4.543 4.340 -0.099 0.000 0.226 275 L C 2.164 178.725 176.870 -0.515 0.000 1.113 275 L CA 0.832 55.441 54.840 -0.386 0.000 0.876 275 L CB -0.900 40.889 42.059 -0.451 0.000 1.072 275 L HN 0.136 nan 8.230 nan 0.000 0.468 276 G N -0.654 107.682 108.800 -0.773 0.000 2.623 276 G HA2 -0.132 3.768 3.960 -0.099 0.000 0.214 276 G HA3 -0.132 3.768 3.960 -0.099 0.000 0.214 276 G C 0.062 174.830 174.900 -0.219 0.000 1.138 276 G CA -0.494 44.254 45.100 -0.586 0.000 0.794 276 G HN 0.163 nan 8.290 nan 0.000 0.535 277 W N 0.773 121.970 121.300 -0.172 0.000 2.343 277 W HA 0.273 4.872 4.660 -0.101 0.000 0.337 277 W C -1.241 175.262 176.519 -0.026 0.000 1.320 277 W CA -1.699 55.616 57.345 -0.050 0.000 1.290 277 W CB 0.298 29.735 29.460 -0.037 0.000 1.206 277 W HN 0.021 nan 8.180 nan 0.000 0.565 278 P HA -0.321 nan 4.420 nan 0.000 0.216 278 P C 1.473 178.856 177.300 0.139 0.000 1.154 278 P CA 3.019 66.207 63.100 0.147 0.000 0.865 278 P CB -0.008 31.775 31.700 0.137 0.000 0.789 279 A N -0.926 121.988 122.820 0.156 0.000 2.067 279 A HA -0.168 4.092 4.320 -0.099 0.000 0.219 279 A C 1.883 179.520 177.584 0.088 0.000 1.158 279 A CA 1.585 53.685 52.037 0.104 0.000 0.661 279 A CB -0.980 18.067 19.000 0.078 0.000 0.801 279 A HN 0.170 nan 8.150 nan 0.000 0.452 280 N N -0.323 118.437 118.700 0.101 0.000 2.373 280 N HA 0.119 4.799 4.740 -0.099 0.000 0.181 280 N C 1.391 176.920 175.510 0.032 0.000 1.082 280 N CA 0.302 53.389 53.050 0.061 0.000 0.885 280 N CB -0.023 38.501 38.487 0.063 0.000 0.977 280 N HN 0.422 nan 8.380 nan 0.000 0.462 281 I N 1.098 121.695 120.570 0.044 0.000 2.202 281 I HA -0.249 3.861 4.170 -0.099 0.000 0.242 281 I C 2.416 178.623 176.117 0.149 0.000 1.091 281 I CA 1.201 62.526 61.300 0.041 0.000 1.368 281 I CB -0.448 37.611 38.000 0.099 0.000 1.058 281 I HN 0.242 nan 8.210 nan 0.000 0.410 282 Q N 1.076 120.960 119.800 0.140 0.000 2.046 282 Q HA -0.143 4.138 4.340 -0.099 0.000 0.200 282 Q C -0.649 175.442 176.000 0.151 0.000 0.975 282 Q CA 1.796 57.691 55.803 0.153 0.000 0.836 282 Q CB -0.616 28.190 28.738 0.113 0.000 0.896 282 Q HN 0.289 nan 8.270 nan 0.000 0.428 283 P HA -0.119 nan 4.420 nan 0.000 0.218 283 P C 0.698 178.077 177.300 0.132 0.000 1.149 283 P CA 1.887 65.044 63.100 0.097 0.000 0.817 283 P CB -0.191 31.545 31.700 0.061 0.000 0.785 284 A N 0.407 123.330 122.820 0.172 0.000 1.898 284 A HA -0.052 4.209 4.320 -0.099 0.000 0.216 284 A C 2.423 180.358 177.584 0.584 0.000 1.181 284 A CA 2.100 54.326 52.037 0.315 0.000 0.620 284 A CB -1.533 17.578 19.000 0.185 0.000 0.819 284 A HN 0.204 nan 8.150 nan 0.000 0.442 285 A N -0.138 123.032 122.820 0.584 0.000 1.902 285 A HA -0.176 4.085 4.320 -0.099 0.000 0.217 285 A C 1.901 179.671 177.584 0.311 0.000 1.181 285 A CA 1.749 54.084 52.037 0.498 0.000 0.623 285 A CB -0.545 18.675 19.000 0.366 0.000 0.818 285 A HN 0.628 nan 8.150 nan 0.000 0.443 286 E N -0.746 119.587 120.200 0.222 0.000 2.051 286 E HA -0.189 4.102 4.350 -0.099 0.000 0.192 286 E C 1.957 178.629 176.600 0.120 0.000 0.991 286 E CA 1.272 57.759 56.400 0.145 0.000 0.799 286 E CB -0.271 29.490 29.700 0.101 0.000 0.748 286 E HN 0.517 nan 8.360 nan 0.000 0.449 287 L N 0.086 121.363 121.223 0.090 0.000 1.976 287 L HA -0.159 4.122 4.340 -0.099 0.000 0.209 287 L C 1.952 178.797 176.870 -0.042 0.000 1.071 287 L CA 1.777 56.589 54.840 -0.046 0.000 0.746 287 L CB -0.499 41.442 42.059 -0.196 0.000 0.890 287 L HN 0.033 nan 8.230 nan 0.000 0.432 288 F N -0.148 119.906 119.950 0.173 0.000 2.186 288 F HA -0.050 4.413 4.527 -0.107 0.000 0.299 288 F C 2.489 178.413 175.800 0.206 0.000 1.090 288 F CA 1.191 59.313 58.000 0.203 0.000 1.307 288 F CB -1.067 38.097 39.000 0.274 0.000 1.019 288 F HN 0.205 nan 8.300 nan 0.000 0.489 289 A N -0.482 122.570 122.820 0.386 0.000 1.969 289 A HA -0.183 4.078 4.320 -0.099 0.000 0.218 289 A C 2.106 179.787 177.584 0.160 0.000 1.169 289 A CA 1.658 53.875 52.037 0.301 0.000 0.635 289 A CB -0.514 18.641 19.000 0.259 0.000 0.810 289 A HN 0.234 nan 8.150 nan 0.000 0.445 290 K N 0.121 120.588 120.400 0.112 0.000 2.103 290 K HA 0.096 4.357 4.320 -0.099 0.000 0.204 290 K C 1.557 178.167 176.600 0.017 0.000 1.052 290 K CA 1.126 57.443 56.287 0.050 0.000 0.945 290 K CB -0.446 32.074 32.500 0.033 0.000 0.722 290 K HN 0.475 nan 8.250 nan 0.000 0.443 291 I N -0.069 120.513 120.570 0.020 0.000 2.226 291 I HA -0.288 3.822 4.170 -0.099 0.000 0.245 291 I C 1.965 178.067 176.117 -0.025 0.000 1.100 291 I CA 1.244 62.544 61.300 0.000 0.000 1.374 291 I CB -0.320 37.685 38.000 0.008 0.000 1.057 291 I HN 0.206 nan 8.210 nan 0.000 0.413 292 Y N 1.654 121.807 120.300 -0.245 0.000 2.128 292 Y HA -0.335 4.153 4.550 -0.104 0.000 0.284 292 Y C 2.563 178.308 175.900 -0.259 0.000 1.154 292 Y CA 2.211 60.052 58.100 -0.432 0.000 1.149 292 Y CB -0.370 37.500 38.460 -0.983 0.000 0.976 292 Y HN 0.211 nan 8.280 nan 0.000 0.505 293 E N -0.391 119.707 120.200 -0.170 0.000 2.051 293 E HA -0.233 4.058 4.350 -0.099 0.000 0.192 293 E C 1.510 178.010 176.600 -0.167 0.000 0.991 293 E CA 1.640 57.926 56.400 -0.191 0.000 0.799 293 E CB -0.177 29.488 29.700 -0.059 0.000 0.748 293 E HN 0.489 nan 8.360 nan 0.000 0.449 294 D N -0.154 120.183 120.400 -0.105 0.000 2.269 294 D HA -0.051 4.530 4.640 -0.099 0.000 0.208 294 D C 1.384 177.629 176.300 -0.091 0.000 0.963 294 D CA 0.980 54.934 54.000 -0.076 0.000 0.864 294 D CB -0.026 40.751 40.800 -0.040 0.000 0.936 294 D HN 0.266 nan 8.370 nan 0.000 0.505 295 A N -0.258 122.485 122.820 -0.129 0.000 2.238 295 A HA 0.389 4.650 4.320 -0.099 0.000 0.208 295 A C 1.735 179.208 177.584 -0.185 0.000 1.177 295 A CA 0.968 52.926 52.037 -0.132 0.000 0.804 295 A CB -0.281 18.647 19.000 -0.121 0.000 0.823 295 A HN 0.224 nan 8.150 nan 0.000 0.482 296 G N -0.308 108.355 108.800 -0.228 0.000 2.136 296 G HA2 -0.279 3.622 3.960 -0.099 0.000 0.242 296 G HA3 -0.279 3.622 3.960 -0.099 0.000 0.242 296 G C 0.233 174.925 174.900 -0.346 0.000 0.989 296 G CA 0.184 45.144 45.100 -0.233 0.000 0.682 296 G HN 0.721 nan 8.290 nan 0.000 0.522 297 K N -1.543 118.485 120.400 -0.621 0.000 3.653 297 K HA -0.166 4.095 4.320 -0.099 0.000 0.275 297 K C -2.301 174.026 176.600 -0.454 0.000 0.962 297 K CA 0.788 56.471 56.287 -1.006 0.000 0.773 297 K CB -1.161 30.840 32.500 -0.832 0.000 1.463 297 K HN 0.503 nan 8.250 nan 0.000 0.450 298 P HA -0.003 nan 4.420 nan 0.000 0.271 298 P C 0.746 178.011 177.300 -0.059 0.000 1.216 298 P CA -0.336 62.680 63.100 -0.140 0.000 0.776 298 P CB 0.790 32.425 31.700 -0.109 0.000 0.881 299 R N 3.347 123.817 120.500 -0.050 0.000 2.119 299 R HA -0.233 4.048 4.340 -0.099 0.000 0.246 299 R C 1.613 177.900 176.300 -0.022 0.000 1.146 299 R CA 2.193 58.280 56.100 -0.021 0.000 0.962 299 R CB -0.829 29.453 30.300 -0.029 0.000 0.863 299 R HN 0.558 nan 8.270 nan 0.000 0.442 300 A N 0.507 123.299 122.820 -0.047 0.000 2.119 300 A HA 0.039 4.300 4.320 -0.099 0.000 0.217 300 A C 0.897 178.427 177.584 -0.089 0.000 1.153 300 A CA 0.437 52.429 52.037 -0.075 0.000 0.692 300 A CB 0.094 19.039 19.000 -0.092 0.000 0.799 300 A HN 0.131 nan 8.150 nan 0.000 0.458 301 V N 1.272 121.166 119.914 -0.033 0.000 2.381 301 V HA 0.116 4.177 4.120 -0.099 0.000 0.257 301 V C 1.468 177.528 176.094 -0.055 0.000 1.057 301 V CA 0.278 62.563 62.300 -0.025 0.000 1.013 301 V CB 0.371 32.248 31.823 0.089 0.000 1.069 301 V HN 0.581 nan 8.190 nan 0.000 0.484 302 R N 3.782 124.116 120.500 -0.278 0.000 2.140 302 R HA 0.347 4.628 4.340 -0.099 0.000 0.213 302 R C 0.932 177.035 176.300 -0.328 0.000 1.059 302 R CA 1.272 57.160 56.100 -0.352 0.000 1.000 302 R CB 0.252 30.161 30.300 -0.651 0.000 0.910 302 R HN 0.832 nan 8.270 nan 0.000 0.455 303 G N -1.538 107.053 108.800 -0.347 0.000 2.564 303 G HA2 0.177 4.078 3.960 -0.099 0.000 0.139 303 G HA3 0.177 4.078 3.960 -0.099 0.000 0.139 303 G C -1.735 172.998 174.900 -0.279 0.000 1.147 303 G CA -0.520 44.338 45.100 -0.403 0.000 1.031 303 G HN 0.033 nan 8.290 nan 0.000 0.482 304 L N 0.332 121.283 121.223 -0.452 0.000 2.371 304 L HA 0.806 5.086 4.340 -0.099 0.000 0.262 304 L C -0.078 176.692 176.870 -0.166 0.000 1.006 304 L CA -1.066 53.525 54.840 -0.415 0.000 0.818 304 L CB 2.325 43.879 42.059 -0.842 0.000 1.354 304 L HN 0.943 nan 8.230 nan 0.000 0.415 305 A N 0.833 123.618 122.820 -0.058 0.000 2.318 305 A HA 0.813 5.074 4.320 -0.099 0.000 0.324 305 A C -0.305 177.309 177.584 0.049 0.000 1.170 305 A CA -0.415 51.601 52.037 -0.035 0.000 0.810 305 A CB 1.385 20.326 19.000 -0.099 0.000 1.198 305 A HN 0.688 nan 8.150 nan 0.000 0.484 306 T N -0.717 113.915 114.554 0.130 0.000 2.916 306 T HA 0.551 4.841 4.350 -0.099 0.000 0.292 306 T C 0.211 175.025 174.700 0.190 0.000 1.055 306 T CA -0.235 61.999 62.100 0.224 0.000 1.009 306 T CB 1.303 70.390 68.868 0.364 0.000 1.118 306 T HN 1.257 nan 8.240 nan 0.000 0.497 307 N N -0.220 118.624 118.700 0.241 0.000 2.782 307 N HA -0.155 4.526 4.740 -0.099 0.000 0.251 307 N C -0.357 175.198 175.510 0.075 0.000 1.101 307 N CA 0.789 53.946 53.050 0.179 0.000 0.764 307 N CB -1.718 36.881 38.487 0.187 0.000 1.122 307 N HN 0.699 nan 8.380 nan 0.000 0.561 308 V N 0.825 120.773 119.914 0.057 0.000 2.493 308 V HA 0.310 4.371 4.120 -0.099 0.000 0.292 308 V C 1.691 177.802 176.094 0.029 0.000 1.016 308 V CA 0.892 63.192 62.300 -0.001 0.000 1.097 308 V CB 0.068 31.837 31.823 -0.090 0.000 0.947 308 V HN 0.688 nan 8.190 nan 0.000 0.479 309 A N 3.792 126.633 122.820 0.035 0.000 2.847 309 A HA -0.204 4.057 4.320 -0.099 0.000 0.263 309 A C 0.660 178.099 177.584 -0.241 0.000 1.391 309 A CA 1.409 53.434 52.037 -0.020 0.000 0.866 309 A CB -1.965 17.112 19.000 0.129 0.000 1.057 309 A HN 0.776 nan 8.150 nan 0.000 0.673 310 N N -2.708 115.820 118.700 -0.287 0.000 2.906 310 N HA 0.735 5.416 4.740 -0.099 0.000 0.327 310 N C 0.018 175.230 175.510 -0.497 0.000 1.344 310 N CA -0.068 52.706 53.050 -0.460 0.000 0.823 310 N CB 0.713 39.053 38.487 -0.245 0.000 1.351 310 N HN 0.194 nan 8.380 nan 0.000 0.604 311 Y N -0.821 119.500 120.300 0.035 0.000 2.626 311 Y HA 0.338 4.831 4.550 -0.096 0.000 0.248 311 Y C -0.186 175.774 175.900 0.101 0.000 1.147 311 Y CA -0.671 57.461 58.100 0.053 0.000 1.219 311 Y CB 0.068 38.545 38.460 0.030 0.000 1.279 311 Y HN 0.197 nan 8.280 nan 0.000 0.541 312 N N 1.683 120.533 118.700 0.250 0.000 2.453 312 N HA 0.301 4.982 4.740 -0.099 0.000 0.253 312 N C 0.219 175.873 175.510 0.240 0.000 1.252 312 N CA 0.104 53.336 53.050 0.304 0.000 0.917 312 N CB 0.732 39.438 38.487 0.366 0.000 1.117 312 N HN 0.257 nan 8.380 nan 0.000 0.442 313 A N 1.597 124.546 122.820 0.216 0.000 2.445 313 A HA 0.004 4.264 4.320 -0.099 0.000 0.242 313 A C 1.218 178.930 177.584 0.214 0.000 1.075 313 A CA -0.567 51.574 52.037 0.173 0.000 0.777 313 A CB -0.080 18.991 19.000 0.119 0.000 1.013 313 A HN 0.939 nan 8.150 nan 0.000 0.493 314 W N 2.169 123.486 121.300 0.029 0.000 2.378 314 W HA 0.013 4.613 4.660 -0.099 0.000 0.313 314 W C 0.137 176.686 176.519 0.051 0.000 1.197 314 W CA 1.581 58.941 57.345 0.026 0.000 1.304 314 W CB 0.034 29.420 29.460 -0.123 0.000 1.148 314 W HN 0.618 nan 8.180 nan 0.000 0.494 315 S N 0.879 116.440 115.700 -0.231 0.000 2.720 315 S HA 0.447 4.857 4.470 -0.099 0.000 0.278 315 S C -1.490 173.083 174.600 -0.045 0.000 1.172 315 S CA -0.573 57.441 58.200 -0.310 0.000 1.019 315 S CB 1.162 64.062 63.200 -0.501 0.000 1.049 315 S HN 0.021 nan 8.310 nan 0.000 0.483 316 V N 4.800 124.731 119.914 0.027 0.000 2.823 316 V HA 0.673 4.734 4.120 -0.099 0.000 0.312 316 V C 1.013 177.171 176.094 0.106 0.000 1.072 316 V CA 0.080 62.417 62.300 0.062 0.000 0.937 316 V CB 2.315 34.171 31.823 0.055 0.000 1.013 316 V HN 1.062 nan 8.190 nan 0.000 0.430 317 S N 3.022 118.747 115.700 0.041 0.000 2.458 317 S HA 0.123 4.534 4.470 -0.099 0.000 0.223 317 S C 0.864 175.456 174.600 -0.013 0.000 1.019 317 S CA 0.704 58.928 58.200 0.040 0.000 0.937 317 S CB 0.089 63.293 63.200 0.007 0.000 0.788 317 S HN 0.877 nan 8.310 nan 0.000 0.511 318 S N 2.922 118.556 115.700 -0.111 0.000 2.502 318 S HA 0.576 4.987 4.470 -0.099 0.000 0.304 318 S C -3.072 171.226 174.600 -0.502 0.000 1.097 318 S CA -1.895 56.145 58.200 -0.267 0.000 1.045 318 S CB 1.114 64.192 63.200 -0.203 0.000 1.019 318 S HN 0.103 nan 8.310 nan 0.000 0.481 319 P HA 0.240 nan 4.420 nan 0.000 0.266 319 P C -2.650 174.243 177.300 -0.679 0.000 1.215 319 P CA -1.055 61.375 63.100 -1.117 0.000 0.763 319 P CB -0.663 30.331 31.700 -1.177 0.000 0.806 320 P HA 0.063 nan 4.420 nan 0.000 0.266 320 P C -1.826 174.936 177.300 -0.896 0.000 1.195 320 P CA -1.052 61.569 63.100 -0.798 0.000 0.768 320 P CB -0.499 30.542 31.700 -1.099 0.000 0.838 321 P HA -0.193 nan 4.420 nan 0.000 0.216 321 P C 0.988 178.045 177.300 -0.404 0.000 1.150 321 P CA 1.477 64.318 63.100 -0.432 0.000 0.843 321 P CB -0.530 31.029 31.700 -0.235 0.000 0.787 322 Y N -1.467 118.686 120.300 -0.244 0.000 2.571 322 Y HA -0.002 4.489 4.550 -0.099 0.000 0.294 322 Y C 1.836 177.538 175.900 -0.330 0.000 1.141 322 Y CA 1.095 59.062 58.100 -0.221 0.000 1.308 322 Y CB -2.275 36.058 38.460 -0.211 0.000 1.002 322 Y HN -0.031 nan 8.280 nan 0.000 0.551 323 T N -3.140 110.958 114.554 -0.759 0.000 3.081 323 T HA 0.066 4.357 4.350 -0.099 0.000 0.255 323 T C 0.902 175.450 174.700 -0.254 0.000 1.113 323 T CA 0.273 61.861 62.100 -0.854 0.000 1.082 323 T CB -0.468 67.722 68.868 -1.130 0.000 0.939 323 T HN 0.257 nan 8.240 nan 0.000 0.506 324 S N 3.063 118.658 115.700 -0.175 0.000 2.564 324 S HA 0.358 4.768 4.470 -0.099 0.000 0.278 324 S C -1.661 173.038 174.600 0.165 0.000 1.333 324 S CA -1.177 56.989 58.200 -0.056 0.000 1.048 324 S CB 0.766 63.908 63.200 -0.096 0.000 0.900 324 S HN 0.334 nan 8.310 nan 0.000 0.505 325 P HA 0.188 nan 4.420 nan 0.000 0.262 325 P C -0.593 176.764 177.300 0.095 0.000 1.651 325 P CA -0.431 62.751 63.100 0.137 0.000 1.119 325 P CB -0.350 31.452 31.700 0.171 0.000 1.552 326 N N 3.032 121.658 118.700 -0.123 0.000 2.452 326 N HA 0.016 4.696 4.740 -0.099 0.000 0.266 326 N C -1.141 174.283 175.510 -0.144 0.000 1.209 326 N CA -1.520 51.258 53.050 -0.454 0.000 0.929 326 N CB 0.880 38.669 38.487 -1.165 0.000 1.063 326 N HN 0.063 nan 8.380 nan 0.000 0.472 327 P HA -0.032 nan 4.420 nan 0.000 0.223 327 P C -0.551 176.656 177.300 -0.156 0.000 1.151 327 P CA 0.803 63.898 63.100 -0.008 0.000 0.787 327 P CB 0.315 32.028 31.700 0.021 0.000 0.788 328 N N 0.623 119.209 118.700 -0.189 0.000 3.105 328 N HA 0.078 4.758 4.740 -0.099 0.000 0.256 328 N C 0.323 175.716 175.510 -0.196 0.000 1.174 328 N CA -0.358 52.551 53.050 -0.235 0.000 1.030 328 N CB -0.135 38.307 38.487 -0.076 0.000 1.305 328 N HN 0.322 nan 8.380 nan 0.000 0.509 329 Y N -0.941 119.230 120.300 -0.214 0.000 2.457 329 Y HA 0.305 4.795 4.550 -0.099 0.000 0.263 329 Y C -0.278 175.617 175.900 -0.008 0.000 1.164 329 Y CA -0.984 57.039 58.100 -0.128 0.000 1.274 329 Y CB 0.066 38.328 38.460 -0.331 0.000 1.097 329 Y HN 0.053 nan 8.280 nan 0.000 0.523 330 D N -1.791 118.544 120.400 -0.109 0.000 2.559 330 D HA 0.173 4.753 4.640 -0.099 0.000 0.250 330 D C 0.556 176.900 176.300 0.075 0.000 1.135 330 D CA -0.756 53.278 54.000 0.057 0.000 0.955 330 D CB 0.750 41.544 40.800 -0.009 0.000 1.442 330 D HN -0.126 nan 8.370 nan 0.000 0.471 331 E N 0.096 120.376 120.200 0.133 0.000 2.150 331 E HA -0.165 4.125 4.350 -0.099 0.000 0.193 331 E C 1.511 178.092 176.600 -0.031 0.000 0.985 331 E CA 0.923 57.452 56.400 0.215 0.000 0.814 331 E CB -0.080 29.858 29.700 0.397 0.000 0.752 331 E HN 0.617 nan 8.360 nan 0.000 0.466 332 K N 0.215 120.307 120.400 -0.513 0.000 2.057 332 K HA -0.188 4.073 4.320 -0.099 0.000 0.207 332 K C 1.997 178.331 176.600 -0.443 0.000 1.049 332 K CA 1.382 57.123 56.287 -0.910 0.000 0.931 332 K CB -0.109 31.487 32.500 -1.506 0.000 0.714 332 K HN 0.112 nan 8.250 nan 0.000 0.440 333 H N -1.289 117.562 119.070 -0.364 0.000 2.321 333 H HA -0.162 4.335 4.556 -0.100 0.000 0.300 333 H C 1.785 177.059 175.328 -0.089 0.000 1.087 333 H CA 2.089 57.985 56.048 -0.253 0.000 1.319 333 H CB -0.354 29.186 29.762 -0.371 0.000 1.379 333 H HN 0.279 nan 8.280 nan 0.000 0.501 334 Y N 1.026 121.288 120.300 -0.063 0.000 2.097 334 Y HA -0.213 4.276 4.550 -0.101 0.000 0.282 334 Y C 2.178 178.041 175.900 -0.061 0.000 1.152 334 Y CA 1.516 59.578 58.100 -0.065 0.000 1.136 334 Y CB -0.883 37.542 38.460 -0.058 0.000 0.975 334 Y HN 0.164 nan 8.280 nan 0.000 0.498 335 I N 0.329 120.709 120.570 -0.315 0.000 2.226 335 I HA -0.274 3.836 4.170 -0.099 0.000 0.245 335 I C 2.338 178.308 176.117 -0.246 0.000 1.100 335 I CA 1.704 62.633 61.300 -0.618 0.000 1.374 335 I CB -0.430 37.104 38.000 -0.777 0.000 1.057 335 I HN 0.276 nan 8.210 nan 0.000 0.413 336 E N 0.762 120.917 120.200 -0.076 0.000 2.153 336 E HA -0.190 4.100 4.350 -0.099 0.000 0.194 336 E C 2.265 178.922 176.600 0.096 0.000 0.988 336 E CA 1.197 57.662 56.400 0.108 0.000 0.811 336 E CB -0.107 29.603 29.700 0.017 0.000 0.746 336 E HN 0.527 nan 8.360 nan 0.000 0.466 337 A N 0.578 123.438 122.820 0.067 0.000 1.970 337 A HA -0.095 4.166 4.320 -0.099 0.000 0.216 337 A C 1.802 179.488 177.584 0.170 0.000 1.170 337 A CA 0.541 52.645 52.037 0.112 0.000 0.645 337 A CB -0.262 18.811 19.000 0.123 0.000 0.816 337 A HN 0.242 nan 8.150 nan 0.000 0.447 338 F N 0.825 120.734 119.950 -0.068 0.000 2.179 338 F HA 0.081 4.546 4.527 -0.102 0.000 0.292 338 F C 2.151 177.890 175.800 -0.101 0.000 1.089 338 F CA 1.122 59.082 58.000 -0.068 0.000 1.295 338 F CB -0.493 38.384 39.000 -0.204 0.000 1.041 338 F HN 0.233 nan 8.300 nan 0.000 0.487 339 R N 1.214 121.602 120.500 -0.187 0.000 2.083 339 R HA -0.114 4.166 4.340 -0.099 0.000 0.237 339 R C -0.992 175.122 176.300 -0.311 0.000 1.137 339 R CA 2.042 57.899 56.100 -0.405 0.000 0.951 339 R CB -2.031 27.806 30.300 -0.770 0.000 0.851 339 R HN 0.169 nan 8.270 nan 0.000 0.434 340 P HA -0.088 nan 4.420 nan 0.000 0.218 340 P C 1.008 178.287 177.300 -0.036 0.000 1.149 340 P CA 1.252 64.309 63.100 -0.072 0.000 0.817 340 P CB -0.050 31.661 31.700 0.018 0.000 0.785 341 L N -1.860 119.367 121.223 0.006 0.000 2.109 341 L HA -0.116 4.165 4.340 -0.099 0.000 0.207 341 L C 2.407 179.287 176.870 0.017 0.000 1.086 341 L CA 1.064 55.938 54.840 0.056 0.000 0.760 341 L CB -0.918 41.235 42.059 0.155 0.000 0.910 341 L HN -0.056 nan 8.230 nan 0.000 0.437 342 L N -0.244 120.920 121.223 -0.098 0.000 2.017 342 L HA -0.233 4.048 4.340 -0.099 0.000 0.208 342 L C 2.638 179.452 176.870 -0.093 0.000 1.073 342 L CA 1.501 56.244 54.840 -0.162 0.000 0.745 342 L CB -0.415 41.338 42.059 -0.510 0.000 0.894 342 L HN 0.284 nan 8.230 nan 0.000 0.432 343 E N 0.125 120.240 120.200 -0.143 0.000 2.110 343 E HA -0.222 4.069 4.350 -0.099 0.000 0.193 343 E C 2.166 178.760 176.600 -0.009 0.000 0.988 343 E CA 1.069 57.417 56.400 -0.088 0.000 0.804 343 E CB -0.019 29.607 29.700 -0.124 0.000 0.745 343 E HN 0.444 nan 8.360 nan 0.000 0.458 344 A N 0.688 123.509 122.820 0.001 0.000 2.070 344 A HA -0.102 4.158 4.320 -0.099 0.000 0.220 344 A C 1.842 179.455 177.584 0.048 0.000 1.159 344 A CA 1.058 53.112 52.037 0.028 0.000 0.656 344 A CB -0.235 18.784 19.000 0.032 0.000 0.800 344 A HN 0.138 nan 8.150 nan 0.000 0.453 345 R N -1.546 118.992 120.500 0.063 0.000 2.466 345 R HA 0.305 4.586 4.340 -0.099 0.000 0.279 345 R C 1.012 177.386 176.300 0.124 0.000 0.976 345 R CA 0.498 56.652 56.100 0.091 0.000 1.081 345 R CB 0.145 30.509 30.300 0.107 0.000 1.215 345 R HN 0.597 nan 8.270 nan 0.000 0.546 346 G N 0.767 109.639 108.800 0.121 0.000 2.159 346 G HA2 -0.267 3.634 3.960 -0.099 0.000 0.227 346 G HA3 -0.267 3.634 3.960 -0.099 0.000 0.227 346 G C -0.372 174.698 174.900 0.283 0.000 0.986 346 G CA -0.392 44.808 45.100 0.166 0.000 0.651 346 G HN 0.307 nan 8.290 nan 0.000 0.523 347 F N 3.053 122.983 119.950 -0.034 0.000 2.443 347 F HA 0.572 5.039 4.527 -0.101 0.000 0.369 347 F C -2.373 173.236 175.800 -0.317 0.000 1.090 347 F CA -3.671 54.160 58.000 -0.283 0.000 1.129 347 F CB 1.864 40.654 39.000 -0.351 0.000 1.367 347 F HN -0.050 nan 8.300 nan 0.000 0.465 348 P HA 0.193 nan 4.420 nan 0.000 0.225 348 P C -0.329 176.718 177.300 -0.423 0.000 1.813 348 P CA 0.051 63.007 63.100 -0.240 0.000 1.013 348 P CB -0.042 31.609 31.700 -0.082 0.000 1.961 349 A N 3.125 125.421 122.820 -0.874 0.000 2.488 349 A HA 0.173 4.433 4.320 -0.099 0.000 0.249 349 A C 0.649 177.851 177.584 -0.637 0.000 1.083 349 A CA -0.031 51.328 52.037 -1.130 0.000 0.768 349 A CB 0.080 17.930 19.000 -1.915 0.000 1.017 349 A HN 0.322 nan 8.150 nan 0.000 0.496 350 Q N 0.659 120.213 119.800 -0.409 0.000 2.227 350 Q HA 0.555 4.835 4.340 -0.099 0.000 0.245 350 Q C -1.291 174.595 176.000 -0.191 0.000 0.926 350 Q CA 0.113 55.851 55.803 -0.109 0.000 0.895 350 Q CB 1.337 30.102 28.738 0.045 0.000 1.230 350 Q HN 0.615 nan 8.270 nan 0.000 0.450 351 F N 1.000 120.936 119.950 -0.023 0.000 2.538 351 F HA 0.534 5.004 4.527 -0.095 0.000 0.325 351 F C 0.466 176.143 175.800 -0.206 0.000 1.066 351 F CA -1.038 56.913 58.000 -0.082 0.000 0.946 351 F CB 1.256 40.180 39.000 -0.126 0.000 1.199 351 F HN 0.339 nan 8.300 nan 0.000 0.473 352 I N -0.195 120.272 120.570 -0.172 0.000 2.646 352 I HA 0.869 4.980 4.170 -0.099 0.000 0.299 352 I C -1.533 174.522 176.117 -0.105 0.000 1.036 352 I CA -1.123 59.981 61.300 -0.327 0.000 1.074 352 I CB 2.078 39.710 38.000 -0.613 0.000 1.258 352 I HN 0.217 nan 8.210 nan 0.000 0.430 353 V N 3.218 123.101 119.914 -0.050 0.000 2.525 353 V HA 0.268 4.329 4.120 -0.099 0.000 0.299 353 V C -0.572 175.620 176.094 0.164 0.000 1.034 353 V CA -0.386 61.993 62.300 0.132 0.000 0.863 353 V CB 1.443 33.433 31.823 0.279 0.000 0.999 353 V HN 0.775 nan 8.190 nan 0.000 0.423 354 D N 3.764 124.237 120.400 0.121 0.000 2.417 354 D HA 0.168 4.749 4.640 -0.099 0.000 0.250 354 D C 0.447 176.840 176.300 0.155 0.000 1.166 354 D CA 0.393 54.469 54.000 0.127 0.000 0.881 354 D CB 1.257 42.090 40.800 0.056 0.000 1.164 354 D HN 0.501 nan 8.370 nan 0.000 0.467 355 Q N 2.313 122.224 119.800 0.185 0.000 2.118 355 Q HA 0.175 4.455 4.340 -0.099 0.000 0.219 355 Q C 1.506 177.472 176.000 -0.057 0.000 0.794 355 Q CA -0.102 55.771 55.803 0.116 0.000 1.035 355 Q CB 1.261 30.073 28.738 0.122 0.000 1.177 355 Q HN 0.650 nan 8.270 nan 0.000 0.478 356 G N 1.078 109.684 108.800 -0.324 0.000 2.470 356 G HA2 -0.204 3.697 3.960 -0.099 0.000 0.220 356 G HA3 -0.204 3.697 3.960 -0.099 0.000 0.220 356 G C 1.207 175.782 174.900 -0.543 0.000 1.121 356 G CA 0.307 44.757 45.100 -1.084 0.000 0.766 356 G HN 0.138 nan 8.290 nan 0.000 0.553 357 R N -0.232 120.139 120.500 -0.215 0.000 2.668 357 R HA 0.268 4.549 4.340 -0.099 0.000 0.435 357 R C 0.478 176.823 176.300 0.075 0.000 1.059 357 R CA -0.061 56.001 56.100 -0.063 0.000 1.073 357 R CB 0.829 31.167 30.300 0.064 0.000 1.401 357 R HN 0.131 nan 8.270 nan 0.000 0.590 358 S N -0.424 115.299 115.700 0.038 0.000 2.559 358 S HA 0.077 4.488 4.470 -0.099 0.000 0.226 358 S C 1.568 176.211 174.600 0.071 0.000 1.000 358 S CA 0.012 58.267 58.200 0.091 0.000 0.948 358 S CB 1.195 64.454 63.200 0.099 0.000 0.870 358 S HN 0.563 nan 8.310 nan 0.000 0.497 359 G N 1.841 110.671 108.800 0.050 0.000 2.422 359 G HA2 -0.101 3.799 3.960 -0.099 0.000 0.218 359 G HA3 -0.101 3.799 3.960 -0.099 0.000 0.218 359 G C 0.553 175.469 174.900 0.026 0.000 1.140 359 G CA 0.427 45.558 45.100 0.052 0.000 0.775 359 G HN 0.380 nan 8.290 nan 0.000 0.545 360 K N 0.819 121.222 120.400 0.004 0.000 2.234 360 K HA 0.360 4.620 4.320 -0.099 0.000 0.277 360 K C -0.857 175.746 176.600 0.005 0.000 1.038 360 K CA -0.396 55.882 56.287 -0.014 0.000 0.888 360 K CB 0.582 33.049 32.500 -0.054 0.000 1.091 360 K HN -0.037 nan 8.250 nan 0.000 0.467 361 Q N 4.137 123.940 119.800 0.004 0.000 2.305 361 Q HA 0.360 4.640 4.340 -0.099 0.000 0.271 361 Q C -2.307 173.679 176.000 -0.023 0.000 1.046 361 Q CA -1.876 53.935 55.803 0.012 0.000 0.798 361 Q CB 1.671 30.419 28.738 0.018 0.000 1.286 361 Q HN 0.705 nan 8.270 nan 0.000 0.435 362 P HA 0.094 nan 4.420 nan 0.000 0.272 362 P C 0.070 177.411 177.300 0.069 0.000 1.230 362 P CA -0.125 62.990 63.100 0.025 0.000 0.788 362 P CB 0.551 32.234 31.700 -0.029 0.000 0.949 363 T N -2.702 111.935 114.554 0.139 0.000 2.729 363 T HA 0.321 4.612 4.350 -0.099 0.000 0.298 363 T C 1.364 176.032 174.700 -0.054 0.000 1.013 363 T CA 0.041 62.123 62.100 -0.030 0.000 0.957 363 T CB -0.046 68.723 68.868 -0.165 0.000 1.130 363 T HN 0.451 nan 8.240 nan 0.000 0.526 364 G N -0.677 108.030 108.800 -0.155 0.000 3.141 364 G HA2 0.161 4.062 3.960 -0.099 0.000 0.218 364 G HA3 0.161 4.062 3.960 -0.099 0.000 0.218 364 G C 0.377 175.173 174.900 -0.173 0.000 1.170 364 G CA -0.392 44.627 45.100 -0.134 0.000 0.769 364 G HN 0.728 nan 8.290 nan 0.000 0.546 365 Q N 0.342 119.943 119.800 -0.332 0.000 2.330 365 Q HA 0.144 4.424 4.340 -0.099 0.000 0.279 365 Q C 0.918 176.769 176.000 -0.249 0.000 1.024 365 Q CA 0.034 55.619 55.803 -0.364 0.000 0.900 365 Q CB 0.947 29.279 28.738 -0.677 0.000 1.221 365 Q HN 0.000 nan 8.270 nan 0.000 0.396 366 K N 1.406 121.769 120.400 -0.062 0.000 2.262 366 K HA 0.081 4.341 4.320 -0.099 0.000 0.200 366 K C 0.007 176.555 176.600 -0.087 0.000 1.049 366 K CA 0.913 57.197 56.287 -0.004 0.000 0.979 366 K CB 0.587 33.141 32.500 0.091 0.000 0.773 366 K HN 0.546 nan 8.250 nan 0.000 0.474 367 E N -1.182 118.804 120.200 -0.356 0.000 2.340 367 E HA 0.039 4.330 4.350 -0.099 0.000 0.273 367 E C -0.005 176.469 176.600 -0.210 0.000 0.891 367 E CA -0.548 55.642 56.400 -0.351 0.000 0.757 367 E CB 1.113 30.438 29.700 -0.624 0.000 1.231 367 E HN -0.070 nan 8.360 nan 0.000 0.439 368 W N 2.637 123.893 121.300 -0.073 0.000 2.374 368 W HA 0.001 4.603 4.660 -0.096 0.000 0.288 368 W C 1.454 178.022 176.519 0.082 0.000 1.218 368 W CA 1.891 59.269 57.345 0.055 0.000 1.245 368 W CB -0.219 29.412 29.460 0.284 0.000 1.126 368 W HN 0.698 nan 8.180 nan 0.000 0.545 369 G N -1.491 107.475 108.800 0.277 0.000 2.956 369 G HA2 -0.097 3.804 3.960 -0.099 0.000 0.207 369 G HA3 -0.097 3.804 3.960 -0.099 0.000 0.207 369 G C -0.074 175.053 174.900 0.379 0.000 1.162 369 G CA -0.304 44.938 45.100 0.237 0.000 0.796 369 G HN 0.301 nan 8.290 nan 0.000 0.527 370 H N 0.527 119.727 119.070 0.218 0.000 2.911 370 H HA 0.094 4.590 4.556 -0.100 0.000 0.273 370 H C 0.685 176.087 175.328 0.124 0.000 1.157 370 H CA -0.916 55.214 56.048 0.136 0.000 1.402 370 H CB 0.524 30.311 29.762 0.042 0.000 1.463 370 H HN 0.597 nan 8.280 nan 0.000 0.475 371 W N 2.255 123.641 121.300 0.144 0.000 3.013 371 W HA 0.159 4.765 4.660 -0.090 0.000 0.280 371 W C -0.214 176.425 176.519 0.200 0.000 1.249 371 W CA -0.412 57.040 57.345 0.179 0.000 1.577 371 W CB -0.502 28.946 29.460 -0.020 0.000 1.057 371 W HN 0.334 nan 8.180 nan 0.000 0.613 372 c N 5.345 123.591 118.600 -0.589 0.000 2.265 372 c HA 0.275 4.786 4.570 -0.099 0.000 0.332 372 c C 0.829 174.762 174.090 -0.262 0.000 1.248 372 c CA -0.431 55.493 56.329 -0.675 0.000 1.727 372 c CB -1.376 40.380 42.510 -1.258 0.000 2.348 372 c HN 0.362 nan 8.230 nan 0.000 0.519 373 N N 3.499 122.110 118.700 -0.149 0.000 2.705 373 N HA -0.205 4.476 4.740 -0.099 0.000 0.255 373 N C -0.055 175.472 175.510 0.028 0.000 1.008 373 N CA 1.238 54.147 53.050 -0.236 0.000 0.742 373 N CB -1.043 37.398 38.487 -0.077 0.000 0.906 373 N HN 0.985 nan 8.380 nan 0.000 0.541 374 A N 0.480 123.294 122.820 -0.010 0.000 2.440 374 A HA 0.440 4.701 4.320 -0.099 0.000 0.251 374 A C 1.212 178.724 177.584 -0.121 0.000 1.089 374 A CA -0.601 51.295 52.037 -0.235 0.000 0.779 374 A CB 0.245 18.747 19.000 -0.830 0.000 1.022 374 A HN 0.498 nan 8.150 nan 0.000 0.492 375 I N -0.228 120.254 120.570 -0.148 0.000 2.882 375 I HA 0.582 4.692 4.170 -0.099 0.000 0.286 375 I C 1.012 176.991 176.117 -0.230 0.000 1.139 375 I CA 0.377 61.573 61.300 -0.173 0.000 1.379 375 I CB 0.547 38.473 38.000 -0.123 0.000 1.410 375 I HN 1.255 nan 8.210 nan 0.000 0.594 376 G N 2.703 111.362 108.800 -0.235 0.000 2.198 376 G HA2 -0.211 3.690 3.960 -0.099 0.000 0.257 376 G HA3 -0.211 3.690 3.960 -0.099 0.000 0.257 376 G C 0.083 174.859 174.900 -0.207 0.000 1.042 376 G CA 0.295 45.276 45.100 -0.198 0.000 0.791 376 G HN 1.313 nan 8.290 nan 0.000 0.502 377 T N -2.268 112.123 114.554 -0.272 0.000 2.932 377 T HA 0.878 5.169 4.350 -0.099 0.000 0.289 377 T C 0.266 174.802 174.700 -0.272 0.000 1.039 377 T CA 0.008 61.974 62.100 -0.223 0.000 1.024 377 T CB 2.887 71.651 68.868 -0.174 0.000 1.090 377 T HN 1.620 nan 8.240 nan 0.000 0.496 378 G N 0.448 109.130 108.800 -0.196 0.000 2.660 378 G HA2 0.586 4.486 3.960 -0.099 0.000 0.294 378 G HA3 0.586 4.486 3.960 -0.099 0.000 0.294 378 G C -1.135 173.665 174.900 -0.167 0.000 1.369 378 G CA -0.985 43.983 45.100 -0.220 0.000 0.912 378 G HN 0.590 nan 8.290 nan 0.000 0.479 379 F N 0.879 120.795 119.950 -0.056 0.000 2.629 379 F HA 0.373 4.840 4.527 -0.101 0.000 0.377 379 F C 1.428 177.260 175.800 0.054 0.000 1.101 379 F CA 1.211 59.184 58.000 -0.046 0.000 1.301 379 F CB 0.781 39.921 39.000 0.234 0.000 1.062 379 F HN 0.538 nan 8.300 nan 0.000 0.583 380 G N 2.669 111.602 108.800 0.222 0.000 2.736 380 G HA2 0.463 4.363 3.960 -0.099 0.000 0.229 380 G HA3 0.463 4.363 3.960 -0.099 0.000 0.229 380 G C -0.400 174.701 174.900 0.335 0.000 1.380 380 G CA -1.142 44.081 45.100 0.206 0.000 1.040 380 G HN 0.474 nan 8.290 nan 0.000 0.568 381 M N 0.428 120.137 119.600 0.181 0.000 2.261 381 M HA 0.088 4.508 4.480 -0.099 0.000 0.350 381 M C 0.509 176.999 176.300 0.317 0.000 1.343 381 M CA 0.354 55.723 55.300 0.115 0.000 1.003 381 M CB 0.331 32.854 32.600 -0.128 0.000 1.848 381 M HN 0.290 nan 8.290 nan 0.000 0.456 382 R N 3.514 124.094 120.500 0.133 0.000 2.738 382 R HA 0.217 4.497 4.340 -0.099 0.000 0.268 382 R C -2.283 173.982 176.300 -0.057 0.000 1.062 382 R CA -0.935 55.126 56.100 -0.065 0.000 1.158 382 R CB -0.283 29.921 30.300 -0.161 0.000 1.046 382 R HN 0.325 nan 8.270 nan 0.000 0.493 383 P HA -0.021 nan 4.420 nan 0.000 0.262 383 P C -0.742 176.547 177.300 -0.020 0.000 1.182 383 P CA 0.499 63.561 63.100 -0.063 0.000 0.761 383 P CB 0.806 32.442 31.700 -0.107 0.000 0.795 384 T N 1.106 115.656 114.554 -0.007 0.000 2.957 384 T HA 0.511 4.802 4.350 -0.099 0.000 0.336 384 T C 0.441 175.068 174.700 -0.123 0.000 1.462 384 T CA -0.093 61.994 62.100 -0.021 0.000 1.073 384 T CB 0.746 69.627 68.868 0.022 0.000 1.319 384 T HN 0.132 nan 8.240 nan 0.000 0.485 385 A N 2.959 125.739 122.820 -0.068 0.000 2.169 385 A HA 0.244 4.505 4.320 -0.099 0.000 0.212 385 A C 0.927 178.440 177.584 -0.119 0.000 1.153 385 A CA 0.263 52.242 52.037 -0.097 0.000 0.756 385 A CB -0.182 18.842 19.000 0.041 0.000 0.813 385 A HN 0.721 nan 8.150 nan 0.000 0.471 386 N N 1.203 119.854 118.700 -0.082 0.000 3.083 386 N HA 0.069 4.749 4.740 -0.099 0.000 0.260 386 N C 0.846 176.314 175.510 -0.070 0.000 1.163 386 N CA 0.769 53.785 53.050 -0.056 0.000 1.060 386 N CB 0.849 39.328 38.487 -0.014 0.000 1.345 386 N HN 0.527 nan 8.380 nan 0.000 0.515 387 T N -3.238 111.208 114.554 -0.181 0.000 3.054 387 T HA 0.117 4.407 4.350 -0.099 0.000 0.259 387 T C 1.473 176.140 174.700 -0.055 0.000 1.092 387 T CA 0.662 62.587 62.100 -0.292 0.000 1.121 387 T CB 0.219 68.638 68.868 -0.748 0.000 0.912 387 T HN 0.414 nan 8.240 nan 0.000 0.489 388 G N 1.002 109.787 108.800 -0.025 0.000 2.184 388 G HA2 -0.265 3.636 3.960 -0.099 0.000 0.264 388 G HA3 -0.265 3.636 3.960 -0.099 0.000 0.264 388 G C -0.018 174.907 174.900 0.042 0.000 0.975 388 G CA 0.428 45.546 45.100 0.031 0.000 0.642 388 G HN 0.868 nan 8.290 nan 0.000 0.536 389 H N 0.439 119.461 119.070 -0.080 0.000 2.658 389 H HA 0.388 4.884 4.556 -0.099 0.000 0.337 389 H C 1.470 176.735 175.328 -0.105 0.000 1.009 389 H CA 0.203 56.212 56.048 -0.064 0.000 1.231 389 H CB 1.417 31.202 29.762 0.039 0.000 1.508 389 H HN 0.407 nan 8.280 nan 0.000 0.517 390 Q N 3.320 122.976 119.800 -0.240 0.000 2.291 390 Q HA -0.125 4.155 4.340 -0.099 0.000 0.206 390 Q C 0.024 176.145 176.000 0.200 0.000 0.976 390 Q CA 1.512 57.275 55.803 -0.066 0.000 0.875 390 Q CB -0.004 28.648 28.738 -0.143 0.000 0.927 390 Q HN 0.490 nan 8.270 nan 0.000 0.450 391 Y N 0.188 120.675 120.300 0.311 0.000 2.511 391 Y HA 0.268 4.759 4.550 -0.098 0.000 0.279 391 Y C 0.215 176.218 175.900 0.172 0.000 1.157 391 Y CA -0.820 57.423 58.100 0.238 0.000 1.300 391 Y CB 0.586 39.184 38.460 0.229 0.000 1.052 391 Y HN -0.078 nan 8.280 nan 0.000 0.529 392 V N 1.134 121.169 119.914 0.201 0.000 2.326 392 V HA 0.181 4.241 4.120 -0.099 0.000 0.281 392 V C 0.325 176.311 176.094 -0.180 0.000 1.015 392 V CA -0.897 61.356 62.300 -0.078 0.000 0.823 392 V CB 1.549 33.108 31.823 -0.439 0.000 1.009 392 V HN 0.030 nan 8.190 nan 0.000 0.436 393 D N 3.352 123.682 120.400 -0.118 0.000 2.144 393 D HA 0.109 4.689 4.640 -0.099 0.000 0.200 393 D C 0.782 176.852 176.300 -0.382 0.000 0.978 393 D CA 1.689 55.619 54.000 -0.117 0.000 0.833 393 D CB 0.457 41.322 40.800 0.108 0.000 0.961 393 D HN 0.736 nan 8.370 nan 0.000 0.470 394 A N -0.775 121.651 122.820 -0.657 0.000 2.594 394 A HA 0.486 4.747 4.320 -0.099 0.000 0.296 394 A C -1.503 175.598 177.584 -0.803 0.000 1.061 394 A CA -0.752 50.772 52.037 -0.856 0.000 0.689 394 A CB 0.536 18.633 19.000 -1.505 0.000 1.280 394 A HN -0.097 nan 8.150 nan 0.000 0.406 395 F N 1.038 120.769 119.950 -0.364 0.000 2.396 395 F HA 0.562 5.029 4.527 -0.100 0.000 0.343 395 F C 0.800 176.523 175.800 -0.128 0.000 1.104 395 F CA -0.227 57.637 58.000 -0.226 0.000 1.161 395 F CB 1.639 40.539 39.000 -0.166 0.000 1.146 395 F HN 0.590 nan 8.300 nan 0.000 0.522 396 V N -1.045 118.998 119.914 0.215 0.000 3.160 396 V HA 0.587 4.648 4.120 -0.099 0.000 0.310 396 V C -1.862 174.574 176.094 0.570 0.000 1.181 396 V CA -1.147 61.334 62.300 0.301 0.000 1.047 396 V CB 2.238 34.237 31.823 0.294 0.000 1.068 396 V HN 0.619 nan 8.190 nan 0.000 0.441 397 W N 1.381 122.835 121.300 0.257 0.000 2.363 397 W HA 0.746 5.344 4.660 -0.103 0.000 0.314 397 W C 0.483 177.201 176.519 0.331 0.000 0.994 397 W CA -1.188 56.306 57.345 0.249 0.000 1.449 397 W CB 0.902 30.495 29.460 0.223 0.000 1.248 397 W HN 0.463 nan 8.180 nan 0.000 0.409 398 V N 1.674 121.798 119.914 0.350 0.000 2.341 398 V HA -0.068 3.992 4.120 -0.099 0.000 0.240 398 V C 1.033 177.461 176.094 0.557 0.000 1.035 398 V CA 0.899 63.310 62.300 0.185 0.000 1.033 398 V CB -0.520 31.134 31.823 -0.281 0.000 0.678 398 V HN 0.081 nan 8.190 nan 0.000 0.464 399 K N 2.641 123.312 120.400 0.450 0.000 2.349 399 K HA 0.201 4.462 4.320 -0.099 0.000 0.288 399 K C -2.799 173.955 176.600 0.256 0.000 1.058 399 K CA -2.206 54.297 56.287 0.359 0.000 0.953 399 K CB 0.666 33.252 32.500 0.143 0.000 0.997 399 K HN 0.164 nan 8.250 nan 0.000 0.477 400 P HA 0.159 nan 4.420 nan 0.000 0.280 400 P C -0.412 177.098 177.300 0.350 0.000 1.300 400 P CA -0.398 62.861 63.100 0.264 0.000 0.785 400 P CB 1.196 33.047 31.700 0.252 0.000 0.874 401 G N 2.421 111.454 108.800 0.387 0.000 2.340 401 G HA2 0.361 4.261 3.960 -0.099 0.000 0.245 401 G HA3 0.361 4.261 3.960 -0.099 0.000 0.245 401 G C 1.011 176.237 174.900 0.544 0.000 1.294 401 G CA 0.339 45.657 45.100 0.362 0.000 0.896 401 G HN 0.774 nan 8.290 nan 0.000 0.522 402 G N 1.647 110.570 108.800 0.206 0.000 2.307 402 G HA2 -0.212 3.688 3.960 -0.099 0.000 0.210 402 G HA3 -0.212 3.688 3.960 -0.099 0.000 0.210 402 G C 0.269 174.891 174.900 -0.464 0.000 1.005 402 G CA 0.094 45.028 45.100 -0.278 0.000 0.634 402 G HN 0.734 nan 8.290 nan 0.000 0.496 403 E N 0.709 120.930 120.200 0.035 0.000 2.259 403 E HA 0.428 4.718 4.350 -0.099 0.000 0.281 403 E C 0.476 177.090 176.600 0.023 0.000 1.037 403 E CA -0.338 56.150 56.400 0.146 0.000 0.854 403 E CB 1.556 31.436 29.700 0.300 0.000 1.051 403 E HN 0.323 nan 8.360 nan 0.000 0.409 404 C N 3.367 122.694 119.300 0.044 0.000 2.679 404 C HA -0.021 4.379 4.460 -0.099 0.000 0.417 404 C C 1.283 176.255 174.990 -0.029 0.000 1.302 404 C CA -0.230 58.799 59.018 0.019 0.000 1.973 404 C CB -0.207 27.515 27.740 -0.030 0.000 2.715 404 C HN 0.754 nan 8.230 nan 0.000 0.628 405 D N 1.260 121.636 120.400 -0.040 0.000 2.333 405 D HA 0.242 4.822 4.640 -0.099 0.000 0.208 405 D C 0.714 177.074 176.300 0.101 0.000 0.984 405 D CA 1.320 55.349 54.000 0.048 0.000 0.873 405 D CB 0.298 41.162 40.800 0.107 0.000 0.935 405 D HN 0.914 nan 8.370 nan 0.000 0.521 406 G N -0.526 108.277 108.800 0.005 0.000 2.402 406 G HA2 0.169 4.070 3.960 -0.099 0.000 0.301 406 G HA3 0.169 4.070 3.960 -0.099 0.000 0.301 406 G C -0.868 173.999 174.900 -0.055 0.000 1.615 406 G CA -0.731 44.371 45.100 0.004 0.000 0.889 406 G HN -0.096 nan 8.290 nan 0.000 0.647 407 T N -0.691 113.856 114.554 -0.010 0.000 2.898 407 T HA 0.455 4.746 4.350 -0.099 0.000 0.301 407 T C 1.738 176.492 174.700 0.089 0.000 1.049 407 T CA 0.764 62.858 62.100 -0.010 0.000 1.095 407 T CB 0.660 69.543 68.868 0.026 0.000 0.976 407 T HN 1.509 nan 8.240 nan 0.000 0.539 408 S N 1.933 117.653 115.700 0.033 0.000 2.556 408 S HA 0.102 4.512 4.470 -0.099 0.000 0.216 408 S C 0.476 175.086 174.600 0.017 0.000 0.970 408 S CA -0.384 57.891 58.200 0.126 0.000 0.912 408 S CB -0.031 63.186 63.200 0.027 0.000 0.790 408 S HN 0.783 nan 8.310 nan 0.000 0.504 409 D N 3.632 124.015 120.400 -0.030 0.000 2.346 409 D HA 0.062 4.642 4.640 -0.099 0.000 0.267 409 D C 1.443 177.542 176.300 -0.335 0.000 1.320 409 D CA 0.535 54.454 54.000 -0.135 0.000 0.951 409 D CB 0.993 41.751 40.800 -0.070 0.000 1.079 409 D HN 0.342 nan 8.370 nan 0.000 0.509 410 T N -0.317 113.866 114.554 -0.618 0.000 3.051 410 T HA -0.173 4.117 4.350 -0.099 0.000 0.269 410 T C 1.615 176.033 174.700 -0.469 0.000 1.127 410 T CA 1.366 62.812 62.100 -1.089 0.000 1.107 410 T CB -0.425 67.963 68.868 -0.799 0.000 0.898 410 T HN 0.400 nan 8.240 nan 0.000 0.517 411 T N -0.799 113.609 114.554 -0.243 0.000 3.100 411 T HA 0.533 4.824 4.350 -0.099 0.000 0.253 411 T C 0.866 175.540 174.700 -0.043 0.000 1.118 411 T CA 0.032 62.066 62.100 -0.110 0.000 1.058 411 T CB -0.358 68.460 68.868 -0.082 0.000 0.953 411 T HN 0.575 nan 8.240 nan 0.000 0.515 412 A N 0.786 123.591 122.820 -0.025 0.000 2.401 412 A HA 0.783 5.043 4.320 -0.099 0.000 0.259 412 A C 1.857 179.494 177.584 0.089 0.000 1.103 412 A CA -0.006 52.055 52.037 0.039 0.000 0.789 412 A CB 0.052 19.089 19.000 0.062 0.000 1.035 412 A HN 0.515 nan 8.150 nan 0.000 0.491 413 A N 2.358 125.219 122.820 0.068 0.000 1.948 413 A HA -0.163 4.098 4.320 -0.099 0.000 0.220 413 A C 1.961 179.606 177.584 0.101 0.000 1.177 413 A CA 1.720 53.802 52.037 0.075 0.000 0.636 413 A CB -0.306 18.724 19.000 0.051 0.000 0.815 413 A HN 0.833 nan 8.150 nan 0.000 0.449 414 R N -2.081 118.480 120.500 0.100 0.000 2.320 414 R HA 0.105 4.386 4.340 -0.099 0.000 0.211 414 R C -0.186 176.191 176.300 0.130 0.000 0.931 414 R CA -0.365 55.791 56.100 0.095 0.000 1.071 414 R CB -0.181 30.158 30.300 0.065 0.000 1.025 414 R HN 0.592 nan 8.270 nan 0.000 0.495 415 Y N 1.463 121.787 120.300 0.040 0.000 2.620 415 Y HA 0.098 4.589 4.550 -0.098 0.000 0.330 415 Y C -0.209 175.739 175.900 0.080 0.000 1.186 415 Y CA -0.912 57.213 58.100 0.042 0.000 1.467 415 Y CB 0.384 38.861 38.460 0.029 0.000 1.262 415 Y HN 0.015 nan 8.280 nan 0.000 0.550 416 A N 6.755 129.197 122.820 -0.631 0.000 2.318 416 A HA 0.343 4.604 4.320 -0.099 0.000 0.324 416 A C -0.080 176.952 177.584 -0.920 0.000 1.170 416 A CA -0.525 51.223 52.037 -0.481 0.000 0.810 416 A CB -0.058 18.905 19.000 -0.062 0.000 1.198 416 A HN 1.005 nan 8.150 nan 0.000 0.484 417 Y N 1.428 121.381 120.300 -0.577 0.000 2.333 417 Y HA -0.237 4.254 4.550 -0.098 0.000 0.290 417 Y C 1.538 177.208 175.900 -0.384 0.000 1.144 417 Y CA 2.188 60.018 58.100 -0.449 0.000 1.228 417 Y CB -0.923 37.436 38.460 -0.169 0.000 0.985 417 Y HN 0.802 nan 8.280 nan 0.000 0.542 418 H N -0.782 117.744 119.070 -0.907 0.000 2.457 418 H HA -0.118 4.379 4.556 -0.097 0.000 0.297 418 H C 1.699 176.626 175.328 -0.668 0.000 1.092 418 H CA 1.895 57.444 56.048 -0.832 0.000 1.309 418 H CB -0.337 28.807 29.762 -1.030 0.000 1.382 418 H HN 0.511 nan 8.280 nan 0.000 0.535 419 c N -0.439 117.865 118.600 -0.494 0.000 2.576 419 c HA 0.186 4.697 4.570 -0.099 0.000 0.267 419 c C 2.408 176.448 174.090 -0.083 0.000 1.364 419 c CA 0.758 56.888 56.329 -0.331 0.000 1.723 419 c CB -0.798 41.539 42.510 -0.288 0.000 1.778 419 c HN 0.701 nan 8.230 nan 0.000 0.572 420 G N -0.396 108.395 108.800 -0.014 0.000 3.324 420 G HA2 0.361 4.261 3.960 -0.099 0.000 0.251 420 G HA3 0.361 4.261 3.960 -0.099 0.000 0.251 420 G C 0.383 175.288 174.900 0.009 0.000 1.072 420 G CA -0.110 45.061 45.100 0.118 0.000 0.787 420 G HN 0.388 nan 8.290 nan 0.000 0.537 421 L N 0.053 121.214 121.223 -0.102 0.000 2.472 421 L HA 0.203 4.484 4.340 -0.099 0.000 0.260 421 L C 1.839 178.656 176.870 -0.089 0.000 1.209 421 L CA -0.288 54.470 54.840 -0.137 0.000 0.817 421 L CB 0.891 42.750 42.059 -0.333 0.000 1.106 421 L HN 0.161 nan 8.230 nan 0.000 0.479 422 E N 0.578 120.741 120.200 -0.063 0.000 2.209 422 E HA -0.229 4.061 4.350 -0.099 0.000 0.196 422 E C 0.522 177.100 176.600 -0.038 0.000 0.993 422 E CA 1.438 57.817 56.400 -0.034 0.000 0.819 422 E CB 0.194 29.886 29.700 -0.014 0.000 0.745 422 E HN 0.759 nan 8.360 nan 0.000 0.477 423 D N -0.693 119.675 120.400 -0.053 0.000 2.388 423 D HA 0.150 4.731 4.640 -0.099 0.000 0.221 423 D C -0.450 175.800 176.300 -0.083 0.000 1.133 423 D CA -0.211 53.756 54.000 -0.055 0.000 0.831 423 D CB 0.436 41.225 40.800 -0.017 0.000 0.962 423 D HN 0.098 nan 8.370 nan 0.000 0.502 424 A N 0.547 123.319 122.820 -0.081 0.000 2.304 424 A HA 0.545 4.806 4.320 -0.099 0.000 0.323 424 A C -0.559 177.037 177.584 0.020 0.000 1.195 424 A CA -0.840 51.161 52.037 -0.061 0.000 0.826 424 A CB 0.865 19.794 19.000 -0.118 0.000 1.184 424 A HN 0.259 nan 8.150 nan 0.000 0.496 425 L N 1.875 123.157 121.223 0.099 0.000 2.455 425 L HA 0.442 4.722 4.340 -0.099 0.000 0.272 425 L C 0.040 177.093 176.870 0.304 0.000 1.174 425 L CA 0.994 55.934 54.840 0.167 0.000 0.869 425 L CB 0.230 42.378 42.059 0.148 0.000 1.130 425 L HN 0.693 nan 8.230 nan 0.000 0.474 426 K N 5.045 125.578 120.400 0.221 0.000 2.464 426 K HA 0.616 4.877 4.320 -0.099 0.000 0.253 426 K C -2.459 174.223 176.600 0.138 0.000 0.933 426 K CA -1.295 55.082 56.287 0.149 0.000 0.801 426 K CB 1.559 34.097 32.500 0.063 0.000 1.271 426 K HN 0.499 nan 8.250 nan 0.000 0.430 427 P HA 0.431 nan 4.420 nan 0.000 0.284 427 P C -1.549 175.634 177.300 -0.196 0.000 1.253 427 P CA -0.692 62.395 63.100 -0.021 0.000 0.800 427 P CB 1.661 33.339 31.700 -0.037 0.000 0.961 428 A N 4.248 126.843 122.820 -0.375 0.000 2.342 428 A HA 0.727 4.988 4.320 -0.099 0.000 0.323 428 A C -2.401 174.840 177.584 -0.572 0.000 1.125 428 A CA -1.690 49.777 52.037 -0.949 0.000 0.785 428 A CB 1.088 19.737 19.000 -0.585 0.000 1.221 428 A HN 0.425 nan 8.150 nan 0.000 0.463 429 P HA 0.208 nan 4.420 nan 0.000 0.297 429 P C -0.410 176.793 177.300 -0.162 0.000 1.303 429 P CA -0.355 62.585 63.100 -0.267 0.000 0.753 429 P CB 0.484 32.068 31.700 -0.194 0.000 1.281 430 E N -0.878 119.280 120.200 -0.070 0.000 2.404 430 E HA 0.223 4.513 4.350 -0.099 0.000 0.261 430 E C 0.125 176.717 176.600 -0.014 0.000 1.074 430 E CA -0.042 56.343 56.400 -0.024 0.000 0.917 430 E CB 0.252 29.955 29.700 0.005 0.000 0.965 430 E HN 0.462 nan 8.360 nan 0.000 0.433 431 A N 1.083 123.906 122.820 0.005 0.000 2.584 431 A HA 0.273 4.534 4.320 -0.099 0.000 0.239 431 A C 1.341 178.940 177.584 0.024 0.000 1.043 431 A CA 1.050 53.095 52.037 0.014 0.000 0.756 431 A CB -0.515 18.503 19.000 0.029 0.000 0.963 431 A HN 0.790 nan 8.150 nan 0.000 0.511 432 G N 0.884 109.699 108.800 0.025 0.000 2.284 432 G HA2 -0.231 3.669 3.960 -0.099 0.000 0.247 432 G HA3 -0.231 3.669 3.960 -0.099 0.000 0.247 432 G C 0.365 175.368 174.900 0.172 0.000 1.012 432 G CA 0.494 45.638 45.100 0.073 0.000 0.618 432 G HN 0.912 nan 8.290 nan 0.000 0.521 433 Q N -0.351 119.531 119.800 0.136 0.000 2.394 433 Q HA 0.192 4.473 4.340 -0.099 0.000 0.248 433 Q C 0.328 176.479 176.000 0.251 0.000 0.992 433 Q CA -0.588 55.325 55.803 0.185 0.000 0.888 433 Q CB 0.576 29.376 28.738 0.103 0.000 1.257 433 Q HN 0.493 nan 8.270 nan 0.000 0.462 434 W N 3.550 124.899 121.300 0.083 0.000 2.251 434 W HA 0.056 4.655 4.660 -0.102 0.000 0.327 434 W C -0.993 175.636 176.519 0.184 0.000 1.361 434 W CA -0.160 57.245 57.345 0.099 0.000 1.234 434 W CB 0.390 29.850 29.460 0.001 0.000 1.212 434 W HN 0.362 nan 8.180 nan 0.000 0.557 435 F N 7.529 127.175 119.950 -0.506 0.000 2.451 435 F HA 0.154 4.621 4.527 -0.100 0.000 0.367 435 F C 0.718 176.260 175.800 -0.430 0.000 1.100 435 F CA -1.453 56.364 58.000 -0.305 0.000 1.171 435 F CB -0.167 38.712 39.000 -0.201 0.000 1.405 435 F HN 0.418 nan 8.300 nan 0.000 0.482 436 N N 2.572 121.271 118.700 -0.000 0.000 2.188 436 N HA -0.169 4.512 4.740 -0.099 0.000 0.184 436 N C 1.390 176.919 175.510 0.031 0.000 1.018 436 N CA 1.688 54.752 53.050 0.024 0.000 0.858 436 N CB 0.313 38.968 38.487 0.280 0.000 0.989 436 N HN 0.572 nan 8.380 nan 0.000 0.426 437 E N -1.240 118.964 120.200 0.007 0.000 2.150 437 E HA -0.153 4.137 4.350 -0.099 0.000 0.193 437 E C 1.339 177.715 176.600 -0.373 0.000 0.985 437 E CA 0.797 57.127 56.400 -0.117 0.000 0.814 437 E CB -0.254 29.432 29.700 -0.024 0.000 0.752 437 E HN 0.492 nan 8.360 nan 0.000 0.466 438 Y N -0.440 119.362 120.300 -0.830 0.000 2.220 438 Y HA -0.179 4.313 4.550 -0.097 0.000 0.291 438 Y C 1.948 177.575 175.900 -0.454 0.000 1.129 438 Y CA 1.287 58.907 58.100 -0.801 0.000 1.161 438 Y CB -0.147 37.630 38.460 -1.138 0.000 0.997 438 Y HN 0.088 nan 8.280 nan 0.000 0.522 439 F N 0.283 120.007 119.950 -0.376 0.000 2.095 439 F HA -0.283 4.184 4.527 -0.100 0.000 0.298 439 F C 1.978 177.682 175.800 -0.160 0.000 1.104 439 F CA 1.911 59.776 58.000 -0.225 0.000 1.232 439 F CB -0.628 38.304 39.000 -0.113 0.000 0.987 439 F HN 0.018 nan 8.300 nan 0.000 0.475 440 I N 0.138 120.660 120.570 -0.081 0.000 2.226 440 I HA -0.321 3.790 4.170 -0.099 0.000 0.245 440 I C 2.602 178.550 176.117 -0.282 0.000 1.100 440 I CA 1.626 62.847 61.300 -0.132 0.000 1.374 440 I CB -0.693 37.308 38.000 0.002 0.000 1.057 440 I HN 0.305 nan 8.210 nan 0.000 0.413 441 Q N 1.153 120.720 119.800 -0.389 0.000 2.045 441 Q HA -0.254 4.027 4.340 -0.099 0.000 0.206 441 Q C 2.373 178.061 176.000 -0.521 0.000 0.991 441 Q CA 1.975 57.495 55.803 -0.470 0.000 0.851 441 Q CB -0.174 28.165 28.738 -0.665 0.000 0.911 441 Q HN 0.510 nan 8.270 nan 0.000 0.418 442 L N 0.187 120.969 121.223 -0.735 0.000 2.083 442 L HA -0.211 4.070 4.340 -0.099 0.000 0.209 442 L C 2.524 179.056 176.870 -0.563 0.000 1.083 442 L CA 0.539 54.840 54.840 -0.899 0.000 0.752 442 L CB -0.364 40.722 42.059 -1.621 0.000 0.899 442 L HN 0.314 nan 8.230 nan 0.000 0.433 443 L N -0.212 120.777 121.223 -0.389 0.000 2.027 443 L HA -0.160 4.121 4.340 -0.099 0.000 0.206 443 L C 2.762 179.635 176.870 0.005 0.000 1.074 443 L CA 1.624 56.446 54.840 -0.029 0.000 0.745 443 L CB -0.374 41.555 42.059 -0.217 0.000 0.898 443 L HN 0.068 nan 8.230 nan 0.000 0.433 444 R N -0.577 119.867 120.500 -0.092 0.000 2.096 444 R HA -0.098 4.183 4.340 -0.099 0.000 0.235 444 R C 1.121 177.394 176.300 -0.045 0.000 1.127 444 R CA 1.367 57.432 56.100 -0.058 0.000 0.968 444 R CB -0.395 29.848 30.300 -0.095 0.000 0.861 444 R HN 0.411 nan 8.270 nan 0.000 0.440 445 N N 0.322 118.968 118.700 -0.090 0.000 2.268 445 N HA 0.098 4.778 4.740 -0.099 0.000 0.204 445 N C -0.451 175.056 175.510 -0.004 0.000 1.124 445 N CA 0.079 53.084 53.050 -0.074 0.000 0.838 445 N CB 0.636 39.035 38.487 -0.146 0.000 0.994 445 N HN 0.132 nan 8.380 nan 0.000 0.489 446 A N 1.251 124.127 122.820 0.094 0.000 2.540 446 A HA 0.218 4.479 4.320 -0.099 0.000 0.239 446 A C 0.313 177.966 177.584 0.115 0.000 1.061 446 A CA 0.190 52.357 52.037 0.218 0.000 0.758 446 A CB -0.115 19.170 19.000 0.475 0.000 0.991 446 A HN 0.298 nan 8.150 nan 0.000 0.502 447 N N 1.993 120.747 118.700 0.090 0.000 2.542 447 N HA 0.486 5.167 4.740 -0.099 0.000 0.288 447 N C -3.249 172.269 175.510 0.014 0.000 1.115 447 N CA -1.441 51.626 53.050 0.028 0.000 0.924 447 N CB 1.995 40.495 38.487 0.022 0.000 1.526 447 N HN 0.238 nan 8.380 nan 0.000 0.515 448 P HA 0.219 nan 4.420 nan 0.000 0.270 448 P C -2.581 174.639 177.300 -0.133 0.000 1.223 448 P CA -0.687 62.363 63.100 -0.084 0.000 0.785 448 P CB -0.117 31.512 31.700 -0.119 0.000 0.923 449 P HA 0.088 nan 4.420 nan 0.000 0.272 449 P C -1.836 175.393 177.300 -0.118 0.000 1.223 449 P CA -0.314 62.772 63.100 -0.023 0.000 0.784 449 P CB 0.766 32.479 31.700 0.021 0.000 0.923 450 F N 0.000 119.988 119.950 0.064 0.000 2.286 450 F HA 0.000 4.467 4.527 -0.100 0.000 0.279 450 F CA 0.000 58.030 58.000 0.049 0.000 1.383 450 F CB 0.000 39.030 39.000 0.050 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574