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 3fhc_1_B DATA FIRST_RESID 75 DATA SEQUENCE NQVEVLQRDP NSPLYSVKSF EELRLKPQLL QGVYAMGFNR PSKIQENALP DATA SEQUENCE LMLAEPPQNL IAQSQSGTGK TAAFVLAMLS QVEPANKYPQ CLCLSPTYEL DATA SEQUENCE ALQTGKVIEQ MGKFYPELKL AYAVRGNKLE RGQKISEQIV IGTPGTVLDW DATA SEQUENCE CSKLKFIDPK KIKVFVLDEA DVMIATQGHQ DQSIRIQRML PRNCQMLLFS DATA SEQUENCE ATFEDSVWKF AQKVVPDPNV IKLK 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 75 N HA 0.000 nan 4.740 nan 0.000 0.220 75 N C 0.000 175.521 175.510 0.018 0.000 1.280 75 N CA 0.000 53.058 53.050 0.014 0.000 0.885 75 N CB 0.000 38.496 38.487 0.015 0.000 1.341 76 Q N -0.374 119.436 119.800 0.017 0.000 2.199 76 Q HA 0.582 4.921 4.340 -0.001 0.000 0.205 76 Q C -0.318 175.699 176.000 0.027 0.000 1.001 76 Q CA -0.563 55.253 55.803 0.021 0.000 1.019 76 Q CB 0.744 29.492 28.738 0.018 0.000 1.132 76 Q HN 0.402 nan 8.270 nan 0.000 0.530 77 V N 1.153 121.087 119.914 0.032 0.000 2.963 77 V HA 0.009 4.129 4.120 -0.001 0.000 0.306 77 V C -0.136 175.972 176.094 0.023 0.000 1.077 77 V CA 0.365 62.687 62.300 0.037 0.000 1.124 77 V CB 0.788 32.640 31.823 0.047 0.000 0.987 77 V HN 0.566 nan 8.190 nan 0.000 0.487 78 E N 2.101 122.310 120.200 0.015 0.000 2.145 78 E HA 0.359 4.709 4.350 -0.001 0.000 0.270 78 E C -1.211 175.385 176.600 -0.006 0.000 0.906 78 E CA -0.549 55.850 56.400 -0.001 0.000 0.761 78 E CB 2.045 31.735 29.700 -0.017 0.000 1.116 78 E HN 0.435 nan 8.360 nan 0.000 0.408 79 V N 5.960 125.872 119.914 -0.003 0.000 2.389 79 V HA 0.043 4.163 4.120 -0.001 0.000 0.264 79 V C 0.921 177.002 176.094 -0.021 0.000 1.049 79 V CA 0.364 62.660 62.300 -0.006 0.000 0.932 79 V CB 0.612 32.438 31.823 0.004 0.000 1.011 79 V HN 0.739 nan 8.190 nan 0.000 0.475 80 L N 3.862 125.063 121.223 -0.036 0.000 2.408 80 L HA 0.300 4.640 4.340 -0.001 0.000 0.215 80 L C 0.731 177.583 176.870 -0.030 0.000 1.081 80 L CA 0.657 55.463 54.840 -0.055 0.000 0.840 80 L CB 0.244 42.235 42.059 -0.113 0.000 1.002 80 L HN 0.608 nan 8.230 nan 0.000 0.468 81 Q N -0.071 119.723 119.800 -0.010 0.000 2.280 81 Q HA 0.369 4.709 4.340 -0.001 0.000 0.259 81 Q C -1.109 174.892 176.000 0.003 0.000 0.964 81 Q CA -0.371 55.437 55.803 0.008 0.000 0.844 81 Q CB 2.907 31.668 28.738 0.038 0.000 1.334 81 Q HN 0.012 nan 8.270 nan 0.000 0.423 82 R N 2.686 123.185 120.500 -0.001 0.000 2.483 82 R HA 0.252 4.592 4.340 -0.001 0.000 0.303 82 R C -1.127 175.168 176.300 -0.008 0.000 0.987 82 R CA -0.462 55.635 56.100 -0.005 0.000 0.881 82 R CB 0.958 31.254 30.300 -0.007 0.000 1.177 82 R HN 0.662 nan 8.270 nan 0.000 0.451 83 D N 5.016 125.409 120.400 -0.011 0.000 2.312 83 D HA 0.337 4.976 4.640 -0.001 0.000 0.248 83 D C -2.225 174.064 176.300 -0.019 0.000 1.086 83 D CA -1.778 52.214 54.000 -0.013 0.000 0.948 83 D CB 1.057 41.848 40.800 -0.014 0.000 1.162 83 D HN 0.271 nan 8.370 nan 0.000 0.446 84 P HA 0.020 nan 4.420 nan 0.000 0.270 84 P C -0.104 177.180 177.300 -0.027 0.000 1.227 84 P CA -0.131 62.955 63.100 -0.023 0.000 0.788 84 P CB 0.198 31.887 31.700 -0.018 0.000 0.926 85 N N -2.844 115.836 118.700 -0.035 0.000 2.900 85 N HA -0.139 4.601 4.740 -0.001 0.000 0.240 85 N C -0.687 174.798 175.510 -0.041 0.000 0.953 85 N CA 1.228 54.256 53.050 -0.036 0.000 0.950 85 N CB -2.163 36.309 38.487 -0.024 0.000 1.102 85 N HN 0.307 nan 8.380 nan 0.000 0.593 86 S N 1.611 117.283 115.700 -0.045 0.000 2.438 86 S HA 0.412 4.881 4.470 -0.001 0.000 0.316 86 S C -2.139 172.413 174.600 -0.079 0.000 1.084 86 S CA -0.942 57.230 58.200 -0.047 0.000 1.107 86 S CB 2.113 65.295 63.200 -0.030 0.000 0.981 86 S HN 0.055 nan 8.310 nan 0.000 0.466 87 P HA 0.062 nan 4.420 nan 0.000 0.265 87 P C -0.075 177.112 177.300 -0.188 0.000 1.187 87 P CA -0.271 62.708 63.100 -0.201 0.000 0.766 87 P CB 0.641 32.240 31.700 -0.169 0.000 0.820 88 L N 1.811 122.844 121.223 -0.316 0.000 2.607 88 L HA 0.170 4.510 4.340 -0.001 0.000 0.228 88 L C 0.338 177.246 176.870 0.063 0.000 1.123 88 L CA 0.300 55.063 54.840 -0.129 0.000 0.890 88 L CB -0.603 41.401 42.059 -0.091 0.000 1.103 88 L HN 0.289 nan 8.230 nan 0.000 0.468 89 Y N -0.803 119.503 120.300 0.010 0.000 2.320 89 Y HA 0.435 4.985 4.550 -0.001 0.000 0.334 89 Y C 1.061 176.965 175.900 0.007 0.000 1.055 89 Y CA -1.833 56.271 58.100 0.007 0.000 1.143 89 Y CB 0.557 39.022 38.460 0.007 0.000 1.193 89 Y HN -0.126 nan 8.280 nan 0.000 0.477 90 S N 2.139 117.942 115.700 0.172 0.000 2.593 90 S HA 0.480 4.949 4.470 -0.001 0.000 0.269 90 S C -0.134 174.505 174.600 0.066 0.000 1.334 90 S CA -0.789 57.463 58.200 0.086 0.000 1.015 90 S CB 0.782 64.009 63.200 0.045 0.000 0.912 90 S HN 0.499 nan 8.310 nan 0.000 0.541 91 V N -0.043 119.887 119.914 0.027 0.000 2.604 91 V HA 0.662 4.781 4.120 -0.001 0.000 0.305 91 V C -0.066 175.992 176.094 -0.061 0.000 1.043 91 V CA -0.731 61.565 62.300 -0.008 0.000 0.888 91 V CB 1.828 33.647 31.823 -0.008 0.000 0.995 91 V HN 0.722 nan 8.190 nan 0.000 0.429 92 K N 1.987 122.346 120.400 -0.069 0.000 2.402 92 K HA 0.323 4.643 4.320 -0.001 0.000 0.204 92 K C 0.440 176.968 176.600 -0.119 0.000 1.056 92 K CA 0.733 56.967 56.287 -0.088 0.000 1.069 92 K CB 1.013 33.482 32.500 -0.052 0.000 0.888 92 K HN 1.002 nan 8.250 nan 0.000 0.546 93 S N -1.251 114.374 115.700 -0.125 0.000 2.546 93 S HA 0.426 4.895 4.470 -0.001 0.000 0.274 93 S C 0.510 175.040 174.600 -0.117 0.000 1.121 93 S CA -0.715 57.422 58.200 -0.104 0.000 0.887 93 S CB 0.506 63.717 63.200 0.018 0.000 1.094 93 S HN -0.004 nan 8.310 nan 0.000 0.474 94 F N 1.189 121.197 119.950 0.097 0.000 2.333 94 F HA -0.003 4.524 4.527 -0.001 0.000 0.300 94 F C 2.158 177.966 175.800 0.014 0.000 1.083 94 F CA 1.062 59.084 58.000 0.037 0.000 1.395 94 F CB -0.302 38.690 39.000 -0.012 0.000 1.056 94 F HN 0.601 nan 8.300 nan 0.000 0.529 95 E N 0.536 120.861 120.200 0.209 0.000 2.106 95 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 95 E C 1.908 178.559 176.600 0.086 0.000 0.984 95 E CA 1.338 57.821 56.400 0.137 0.000 0.806 95 E CB -0.541 29.246 29.700 0.145 0.000 0.750 95 E HN 0.568 nan 8.360 nan 0.000 0.458 96 E N 1.175 121.416 120.200 0.068 0.000 2.516 96 E HA -0.110 4.240 4.350 -0.001 0.000 0.199 96 E C 1.415 178.053 176.600 0.064 0.000 1.069 96 E CA 0.394 56.826 56.400 0.053 0.000 0.876 96 E CB -0.170 29.550 29.700 0.033 0.000 0.843 96 E HN 0.315 nan 8.360 nan 0.000 0.530 97 L N 0.653 121.922 121.223 0.077 0.000 2.492 97 L HA 0.099 4.439 4.340 -0.001 0.000 0.223 97 L C 1.380 178.288 176.870 0.063 0.000 1.132 97 L CA -0.023 54.866 54.840 0.081 0.000 0.850 97 L CB -0.352 41.776 42.059 0.114 0.000 0.966 97 L HN 0.156 nan 8.230 nan 0.000 0.454 98 R N 1.520 122.052 120.500 0.053 0.000 3.264 98 R HA -0.189 4.151 4.340 -0.001 0.000 0.251 98 R C -0.544 175.771 176.300 0.025 0.000 0.971 98 R CA 0.007 56.129 56.100 0.036 0.000 0.658 98 R CB -1.624 28.699 30.300 0.038 0.000 1.095 98 R HN 0.341 nan 8.270 nan 0.000 0.443 99 L N 1.063 122.293 121.223 0.011 0.000 2.479 99 L HA 0.269 4.608 4.340 -0.001 0.000 0.248 99 L C 1.114 177.970 176.870 -0.023 0.000 1.205 99 L CA -0.295 54.540 54.840 -0.008 0.000 0.817 99 L CB 0.252 42.283 42.059 -0.046 0.000 1.162 99 L HN 0.146 nan 8.230 nan 0.000 0.486 100 K N 0.917 121.305 120.400 -0.020 0.000 2.258 100 K HA 0.093 4.412 4.320 -0.001 0.000 0.264 100 K C -1.669 174.876 176.600 -0.092 0.000 1.007 100 K CA -1.267 55.002 56.287 -0.030 0.000 0.941 100 K CB 0.537 33.044 32.500 0.012 0.000 0.966 100 K HN 0.250 nan 8.250 nan 0.000 0.480 101 P HA -0.181 nan 4.420 nan 0.000 0.215 101 P C 0.704 177.880 177.300 -0.206 0.000 1.157 101 P CA 1.305 64.326 63.100 -0.132 0.000 0.868 101 P CB 0.254 31.895 31.700 -0.099 0.000 0.788 102 Q N -0.878 118.787 119.800 -0.225 0.000 2.152 102 Q HA -0.176 4.164 4.340 -0.001 0.000 0.206 102 Q C 2.072 177.865 176.000 -0.344 0.000 0.985 102 Q CA 1.296 56.911 55.803 -0.313 0.000 0.863 102 Q CB -1.478 26.998 28.738 -0.436 0.000 0.904 102 Q HN 0.188 nan 8.270 nan 0.000 0.422 103 L N -0.501 120.519 121.223 -0.338 0.000 2.044 103 L HA -0.041 4.299 4.340 -0.001 0.000 0.205 103 L C 1.882 178.607 176.870 -0.243 0.000 1.075 103 L CA 1.239 55.932 54.840 -0.245 0.000 0.747 103 L CB -0.750 41.245 42.059 -0.106 0.000 0.903 103 L HN 0.307 nan 8.230 nan 0.000 0.435 104 L N -0.726 120.325 121.223 -0.287 0.000 2.042 104 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 104 L C 2.487 179.030 176.870 -0.546 0.000 1.076 104 L CA 1.738 56.300 54.840 -0.463 0.000 0.749 104 L CB -0.942 40.866 42.059 -0.419 0.000 0.893 104 L HN 0.348 nan 8.230 nan 0.000 0.432 105 Q N -0.084 119.503 119.800 -0.356 0.000 2.096 105 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 105 Q C 2.127 178.087 176.000 -0.067 0.000 0.982 105 Q CA 1.684 57.311 55.803 -0.294 0.000 0.850 105 Q CB -0.936 27.398 28.738 -0.673 0.000 0.901 105 Q HN 0.661 nan 8.270 nan 0.000 0.422 106 G N -0.007 108.835 108.800 0.070 0.000 2.491 106 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 106 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 106 G C 1.612 176.508 174.900 -0.007 0.000 1.180 106 G CA 1.388 46.611 45.100 0.204 0.000 0.774 106 G HN 0.320 nan 8.290 nan 0.000 0.562 107 V N -0.030 119.743 119.914 -0.235 0.000 2.287 107 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 107 V C 2.520 178.565 176.094 -0.083 0.000 1.053 107 V CA 1.618 63.671 62.300 -0.412 0.000 1.027 107 V CB -0.744 30.585 31.823 -0.823 0.000 0.646 107 V HN 0.380 nan 8.190 nan 0.000 0.447 108 Y N 0.710 120.957 120.300 -0.089 0.000 2.181 108 Y HA -0.148 4.402 4.550 -0.001 0.000 0.288 108 Y C 2.579 178.525 175.900 0.077 0.000 1.146 108 Y CA 0.792 58.899 58.100 0.011 0.000 1.164 108 Y CB -1.362 37.087 38.460 -0.018 0.000 0.982 108 Y HN 0.221 nan 8.280 nan 0.000 0.515 109 A N -0.358 122.624 122.820 0.269 0.000 1.972 109 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 109 A C 2.158 179.858 177.584 0.193 0.000 1.169 109 A CA 1.581 53.762 52.037 0.240 0.000 0.635 109 A CB -0.809 18.408 19.000 0.361 0.000 0.810 109 A HN 0.449 nan 8.150 nan 0.000 0.446 110 M N -1.133 118.605 119.600 0.230 0.000 2.659 110 M HA 0.154 4.633 4.480 -0.001 0.000 0.243 110 M C 1.231 177.679 176.300 0.248 0.000 1.111 110 M CA 0.785 56.253 55.300 0.280 0.000 1.070 110 M CB 0.066 32.922 32.600 0.426 0.000 1.525 110 M HN 0.608 nan 8.290 nan 0.000 0.517 111 G N 0.995 109.923 108.800 0.214 0.000 2.149 111 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.235 111 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.235 111 G C -0.278 174.623 174.900 0.003 0.000 1.018 111 G CA -0.577 44.564 45.100 0.068 0.000 0.728 111 G HN 0.471 nan 8.290 nan 0.000 0.508 112 F N 1.566 121.571 119.950 0.091 0.000 2.384 112 F HA 0.320 4.847 4.527 -0.001 0.000 0.359 112 F C 1.357 177.364 175.800 0.345 0.000 1.143 112 F CA -0.435 57.669 58.000 0.172 0.000 1.216 112 F CB 0.654 39.651 39.000 -0.005 0.000 1.512 112 F HN 0.216 nan 8.300 nan 0.000 0.573 113 N N 2.229 121.163 118.700 0.391 0.000 2.424 113 N HA -0.024 4.715 4.740 -0.001 0.000 0.178 113 N C -0.017 175.744 175.510 0.419 0.000 1.060 113 N CA 0.110 53.358 53.050 0.330 0.000 0.901 113 N CB 0.357 38.890 38.487 0.076 0.000 0.979 113 N HN 0.518 nan 8.380 nan 0.000 0.451 114 R N -1.525 119.223 120.500 0.412 0.000 2.680 114 R HA 0.495 4.835 4.340 -0.001 0.000 0.269 114 R C -3.237 173.023 176.300 -0.068 0.000 1.026 114 R CA -1.717 54.445 56.100 0.104 0.000 0.889 114 R CB 0.691 31.003 30.300 0.021 0.000 1.241 114 R HN -0.143 nan 8.270 nan 0.000 0.463 115 P HA -0.012 nan 4.420 nan 0.000 0.269 115 P C -0.157 177.102 177.300 -0.068 0.000 1.209 115 P CA -0.051 62.764 63.100 -0.475 0.000 0.776 115 P CB 0.872 32.224 31.700 -0.580 0.000 0.876 116 S N 1.512 117.257 115.700 0.075 0.000 2.645 116 S HA 0.208 4.678 4.470 -0.001 0.000 0.266 116 S C 1.283 175.908 174.600 0.041 0.000 1.258 116 S CA -0.596 57.647 58.200 0.071 0.000 0.990 116 S CB 0.834 64.103 63.200 0.117 0.000 0.967 116 S HN 0.312 nan 8.310 nan 0.000 0.556 117 K N -0.213 120.211 120.400 0.040 0.000 2.020 117 K HA -0.166 4.154 4.320 -0.001 0.000 0.212 117 K C 1.921 178.551 176.600 0.051 0.000 1.050 117 K CA 1.633 57.941 56.287 0.035 0.000 0.929 117 K CB -0.631 31.890 32.500 0.037 0.000 0.714 117 K HN 0.562 nan 8.250 nan 0.000 0.443 118 I N 2.000 122.614 120.570 0.073 0.000 2.226 118 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 118 I C 2.092 178.271 176.117 0.102 0.000 1.100 118 I CA 1.608 62.966 61.300 0.098 0.000 1.374 118 I CB -0.204 37.870 38.000 0.123 0.000 1.057 118 I HN 0.175 nan 8.210 nan 0.000 0.413 119 Q N 0.022 119.880 119.800 0.097 0.000 2.170 119 Q HA -0.223 4.117 4.340 -0.001 0.000 0.203 119 Q C 2.038 178.069 176.000 0.051 0.000 0.976 119 Q CA 1.595 57.457 55.803 0.098 0.000 0.858 119 Q CB -0.217 28.596 28.738 0.126 0.000 0.907 119 Q HN 0.621 nan 8.270 nan 0.000 0.433 120 E N 0.574 120.785 120.200 0.019 0.000 2.114 120 E HA -0.231 4.119 4.350 -0.001 0.000 0.199 120 E C 1.269 177.890 176.600 0.035 0.000 1.008 120 E CA 1.615 58.016 56.400 0.002 0.000 0.810 120 E CB -0.057 29.642 29.700 -0.000 0.000 0.739 120 E HN 0.459 nan 8.360 nan 0.000 0.456 121 N N -0.194 118.540 118.700 0.057 0.000 2.499 121 N HA 0.086 4.825 4.740 -0.001 0.000 0.182 121 N C 1.535 177.094 175.510 0.082 0.000 1.034 121 N CA 0.750 53.839 53.050 0.065 0.000 0.882 121 N CB -0.122 38.401 38.487 0.060 0.000 1.125 121 N HN 0.069 nan 8.380 nan 0.000 0.436 122 A N 1.376 124.261 122.820 0.108 0.000 1.908 122 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 122 A C 2.060 179.726 177.584 0.136 0.000 1.181 122 A CA 1.100 53.224 52.037 0.145 0.000 0.627 122 A CB -0.939 18.188 19.000 0.213 0.000 0.818 122 A HN 0.188 nan 8.150 nan 0.000 0.445 123 L N -0.550 120.746 121.223 0.123 0.000 1.989 123 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 123 L C -0.377 176.549 176.870 0.095 0.000 1.071 123 L CA 1.698 56.608 54.840 0.118 0.000 0.749 123 L CB -1.543 40.591 42.059 0.125 0.000 0.890 123 L HN 0.234 nan 8.230 nan 0.000 0.431 124 P HA -0.184 nan 4.420 nan 0.000 0.215 124 P C 1.938 179.267 177.300 0.049 0.000 1.153 124 P CA 1.458 64.597 63.100 0.064 0.000 0.853 124 P CB 0.023 31.762 31.700 0.065 0.000 0.788 125 L N -2.023 119.232 121.223 0.053 0.000 2.046 125 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 125 L C 2.542 179.443 176.870 0.052 0.000 1.077 125 L CA 1.642 56.507 54.840 0.042 0.000 0.747 125 L CB -0.855 41.232 42.059 0.046 0.000 0.896 125 L HN -0.032 nan 8.230 nan 0.000 0.432 126 M N -0.970 118.678 119.600 0.081 0.000 2.419 126 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 126 M C 1.804 178.150 176.300 0.075 0.000 1.082 126 M CA 1.296 56.651 55.300 0.093 0.000 1.119 126 M CB 0.028 32.712 32.600 0.141 0.000 1.398 126 M HN 0.241 nan 8.290 nan 0.000 0.453 127 L N -0.542 120.721 121.223 0.067 0.000 2.590 127 L HA 0.321 4.660 4.340 -0.001 0.000 0.227 127 L C 1.166 178.061 176.870 0.040 0.000 1.099 127 L CA -0.681 54.193 54.840 0.057 0.000 0.872 127 L CB -0.354 41.742 42.059 0.063 0.000 1.088 127 L HN 0.081 nan 8.230 nan 0.000 0.479 128 A N 1.217 124.056 122.820 0.031 0.000 2.586 128 A HA 0.057 4.377 4.320 -0.001 0.000 0.231 128 A C 0.175 177.767 177.584 0.013 0.000 1.055 128 A CA 0.435 52.480 52.037 0.013 0.000 0.756 128 A CB 0.039 19.037 19.000 -0.002 0.000 0.988 128 A HN 0.201 nan 8.150 nan 0.000 0.509 129 E N 1.891 122.095 120.200 0.007 0.000 2.171 129 E HA 0.502 4.852 4.350 -0.001 0.000 0.271 129 E C -2.355 174.245 176.600 -0.001 0.000 0.916 129 E CA -1.567 54.838 56.400 0.007 0.000 0.774 129 E CB 0.919 30.625 29.700 0.011 0.000 1.128 129 E HN 0.556 nan 8.360 nan 0.000 0.403 130 P HA 0.376 nan 4.420 nan 0.000 0.276 130 P C -2.607 174.697 177.300 0.006 0.000 1.261 130 P CA -1.551 61.552 63.100 0.005 0.000 0.800 130 P CB -0.431 31.271 31.700 0.003 0.000 1.066 131 P HA 0.184 nan 4.420 nan 0.000 0.272 131 P C -0.722 176.585 177.300 0.012 0.000 1.230 131 P CA -0.027 63.084 63.100 0.019 0.000 0.788 131 P CB 0.408 32.125 31.700 0.028 0.000 0.949 132 Q N 1.410 121.219 119.800 0.014 0.000 2.356 132 Q HA 0.361 4.701 4.340 -0.001 0.000 0.270 132 Q C -0.518 175.485 176.000 0.006 0.000 1.058 132 Q CA -0.771 55.035 55.803 0.004 0.000 0.802 132 Q CB 1.583 30.321 28.738 -0.000 0.000 1.303 132 Q HN 0.361 nan 8.270 nan 0.000 0.444 133 N N 1.417 120.112 118.700 -0.008 0.000 2.482 133 N HA 0.401 5.140 4.740 -0.001 0.000 0.260 133 N C -0.542 174.945 175.510 -0.037 0.000 1.236 133 N CA -0.256 52.782 53.050 -0.020 0.000 0.938 133 N CB 0.648 39.115 38.487 -0.034 0.000 1.128 133 N HN 0.431 nan 8.380 nan 0.000 0.448 134 L N 1.185 122.366 121.223 -0.070 0.000 2.436 134 L HA 0.588 4.927 4.340 -0.001 0.000 0.268 134 L C -1.429 175.330 176.870 -0.185 0.000 0.974 134 L CA -0.463 54.317 54.840 -0.100 0.000 0.826 134 L CB 1.387 43.401 42.059 -0.074 0.000 1.291 134 L HN 0.466 nan 8.230 nan 0.000 0.406 135 I N 4.793 125.285 120.570 -0.131 0.000 2.339 135 I HA 0.740 4.910 4.170 -0.001 0.000 0.290 135 I C -0.124 175.934 176.117 -0.098 0.000 0.994 135 I CA -0.490 60.741 61.300 -0.116 0.000 1.191 135 I CB 1.742 39.729 38.000 -0.022 0.000 1.343 135 I HN 0.797 nan 8.210 nan 0.000 0.458 136 A N 5.970 128.730 122.820 -0.100 0.000 2.357 136 A HA 0.485 4.805 4.320 -0.001 0.000 0.295 136 A C -0.620 177.151 177.584 0.311 0.000 1.121 136 A CA -0.546 51.521 52.037 0.051 0.000 0.742 136 A CB 1.221 20.254 19.000 0.056 0.000 1.181 136 A HN 0.723 nan 8.150 nan 0.000 0.454 137 Q N 2.073 122.056 119.800 0.306 0.000 2.288 137 Q HA 0.588 4.928 4.340 -0.001 0.000 0.258 137 Q C -0.273 175.903 176.000 0.294 0.000 0.957 137 Q CA 0.303 56.372 55.803 0.443 0.000 0.919 137 Q CB 0.579 29.524 28.738 0.345 0.000 1.185 137 Q HN 1.123 nan 8.270 nan 0.000 0.408 138 S N 2.407 118.280 115.700 0.289 0.000 2.558 138 S HA 0.236 4.705 4.470 -0.001 0.000 0.277 138 S C -1.075 173.630 174.600 0.175 0.000 1.143 138 S CA -1.124 57.203 58.200 0.211 0.000 0.865 138 S CB 1.093 64.429 63.200 0.228 0.000 1.102 138 S HN 0.742 nan 8.310 nan 0.000 0.454 139 Q N 2.103 121.978 119.800 0.125 0.000 2.330 139 Q HA 0.342 4.682 4.340 -0.001 0.000 0.279 139 Q C 0.601 176.660 176.000 0.098 0.000 1.024 139 Q CA 0.123 55.983 55.803 0.096 0.000 0.900 139 Q CB 0.574 29.354 28.738 0.070 0.000 1.221 139 Q HN 0.881 nan 8.270 nan 0.000 0.396 140 S N 0.927 116.680 115.700 0.088 0.000 2.579 140 S HA 0.645 5.114 4.470 -0.001 0.000 0.275 140 S C 0.335 174.965 174.600 0.051 0.000 1.345 140 S CA -0.092 58.155 58.200 0.078 0.000 1.031 140 S CB 1.235 64.481 63.200 0.078 0.000 0.892 140 S HN 0.842 nan 8.310 nan 0.000 0.529 141 G N 0.126 108.945 108.800 0.031 0.000 2.322 141 G HA2 0.387 4.347 3.960 -0.001 0.000 0.295 141 G HA3 0.387 4.347 3.960 -0.001 0.000 0.295 141 G C 0.165 175.067 174.900 0.002 0.000 1.369 141 G CA -0.148 44.964 45.100 0.021 0.000 0.821 141 G HN 0.581 nan 8.290 nan 0.000 0.536 142 T N 0.482 115.048 114.554 0.020 0.000 2.803 142 T HA -0.039 4.311 4.350 -0.001 0.000 0.269 142 T C 2.537 177.294 174.700 0.095 0.000 1.052 142 T CA 2.480 64.613 62.100 0.055 0.000 1.136 142 T CB -0.605 68.321 68.868 0.097 0.000 0.864 142 T HN 1.092 nan 8.240 nan 0.000 0.467 143 G N 1.914 110.773 108.800 0.099 0.000 2.545 143 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 143 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 143 G C 1.459 176.379 174.900 0.033 0.000 1.218 143 G CA 1.200 46.377 45.100 0.127 0.000 0.787 143 G HN 0.474 nan 8.290 nan 0.000 0.571 144 K N -0.156 120.228 120.400 -0.027 0.000 2.097 144 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 144 K C 2.557 178.909 176.600 -0.413 0.000 1.050 144 K CA 1.685 57.901 56.287 -0.118 0.000 0.938 144 K CB -0.383 32.094 32.500 -0.038 0.000 0.718 144 K HN 0.318 nan 8.250 nan 0.000 0.442 145 T N 0.921 115.185 114.554 -0.484 0.000 2.737 145 T HA -0.069 4.281 4.350 -0.001 0.000 0.265 145 T C 1.920 176.028 174.700 -0.986 0.000 1.038 145 T CA 1.364 62.841 62.100 -1.038 0.000 1.144 145 T CB -0.281 68.252 68.868 -0.560 0.000 0.866 145 T HN 0.399 nan 8.240 nan 0.000 0.434 146 A N 1.521 124.050 122.820 -0.485 0.000 1.940 146 A HA 0.108 4.428 4.320 -0.001 0.000 0.219 146 A C 2.616 179.982 177.584 -0.365 0.000 1.176 146 A CA 1.904 53.676 52.037 -0.441 0.000 0.631 146 A CB -1.131 17.596 19.000 -0.454 0.000 0.814 146 A HN 0.506 nan 8.150 nan 0.000 0.446 147 A N 0.212 122.881 122.820 -0.252 0.000 1.859 147 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 147 A C 2.010 179.554 177.584 -0.067 0.000 1.198 147 A CA 1.947 53.931 52.037 -0.088 0.000 0.629 147 A CB -1.033 17.971 19.000 0.008 0.000 0.830 147 A HN 1.157 nan 8.150 nan 0.000 0.446 148 F N -0.176 119.674 119.950 -0.167 0.000 2.325 148 F HA 0.063 4.589 4.527 -0.000 0.000 0.299 148 F C 1.757 177.509 175.800 -0.080 0.000 1.090 148 F CA 0.891 58.827 58.000 -0.107 0.000 1.392 148 F CB -1.138 37.720 39.000 -0.236 0.000 1.053 148 F HN -0.024 nan 8.300 nan 0.000 0.521 149 V N 1.153 120.903 119.914 -0.274 0.000 2.358 149 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 149 V C 2.528 178.579 176.094 -0.071 0.000 1.047 149 V CA 1.764 63.977 62.300 -0.145 0.000 1.035 149 V CB -0.708 30.930 31.823 -0.307 0.000 0.658 149 V HN 0.503 nan 8.190 nan 0.000 0.452 150 L N 1.048 122.204 121.223 -0.112 0.000 2.056 150 L HA -0.008 4.331 4.340 -0.001 0.000 0.207 150 L C 2.456 179.333 176.870 0.011 0.000 1.078 150 L CA 2.292 57.087 54.840 -0.074 0.000 0.749 150 L CB -1.114 40.877 42.059 -0.114 0.000 0.901 150 L HN 0.195 nan 8.230 nan 0.000 0.433 151 A N -0.271 122.585 122.820 0.061 0.000 1.873 151 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 151 A C 2.331 179.964 177.584 0.083 0.000 1.193 151 A CA 2.563 54.660 52.037 0.099 0.000 0.629 151 A CB -0.679 18.420 19.000 0.165 0.000 0.826 151 A HN 0.557 nan 8.150 nan 0.000 0.447 152 M N -0.889 118.766 119.600 0.093 0.000 2.065 152 M HA -0.159 4.321 4.480 -0.001 0.000 0.259 152 M C 2.247 178.562 176.300 0.023 0.000 1.069 152 M CA 1.714 57.053 55.300 0.064 0.000 1.110 152 M CB -0.560 32.085 32.600 0.075 0.000 1.328 152 M HN 0.410 nan 8.290 nan 0.000 0.405 153 L N -0.633 120.600 121.223 0.018 0.000 2.042 153 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 153 L C 2.532 179.421 176.870 0.032 0.000 1.076 153 L CA 1.134 55.981 54.840 0.012 0.000 0.749 153 L CB -0.759 41.347 42.059 0.078 0.000 0.893 153 L HN 0.288 nan 8.230 nan 0.000 0.432 154 S N -0.717 115.013 115.700 0.051 0.000 2.407 154 S HA -0.315 4.154 4.470 -0.001 0.000 0.235 154 S C 1.900 176.520 174.600 0.034 0.000 1.036 154 S CA 1.762 59.995 58.200 0.054 0.000 1.013 154 S CB -0.264 62.966 63.200 0.049 0.000 0.820 154 S HN 0.412 nan 8.310 nan 0.000 0.476 155 Q N 0.383 120.193 119.800 0.017 0.000 2.352 155 Q HA 0.224 4.564 4.340 -0.001 0.000 0.212 155 Q C -0.020 175.966 176.000 -0.024 0.000 0.888 155 Q CA 0.001 55.810 55.803 0.010 0.000 0.934 155 Q CB 0.357 29.112 28.738 0.027 0.000 1.093 155 Q HN 0.283 nan 8.270 nan 0.000 0.523 156 V N 1.915 121.789 119.914 -0.067 0.000 2.843 156 V HA 0.099 4.218 4.120 -0.001 0.000 0.305 156 V C 0.044 176.043 176.094 -0.159 0.000 1.065 156 V CA 0.052 62.272 62.300 -0.134 0.000 1.116 156 V CB 1.265 32.959 31.823 -0.215 0.000 0.968 156 V HN 0.219 nan 8.190 nan 0.000 0.487 157 E N 5.549 125.647 120.200 -0.170 0.000 2.593 157 E HA 0.393 4.743 4.350 -0.001 0.000 0.232 157 E C -2.204 174.275 176.600 -0.201 0.000 1.026 157 E CA -1.979 54.328 56.400 -0.155 0.000 0.772 157 E CB 1.651 31.285 29.700 -0.110 0.000 1.310 157 E HN 0.311 nan 8.360 nan 0.000 0.413 158 P HA -0.168 nan 4.420 nan 0.000 0.221 158 P C 0.874 178.084 177.300 -0.151 0.000 1.145 158 P CA 1.405 64.387 63.100 -0.197 0.000 0.795 158 P CB 0.280 31.872 31.700 -0.179 0.000 0.775 159 A N -0.152 122.596 122.820 -0.120 0.000 1.873 159 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 159 A C 1.151 178.659 177.584 -0.126 0.000 1.193 159 A CA 1.451 53.434 52.037 -0.090 0.000 0.629 159 A CB -1.365 17.601 19.000 -0.058 0.000 0.826 159 A HN 0.214 nan 8.150 nan 0.000 0.447 160 N N 1.180 119.751 118.700 -0.215 0.000 2.420 160 N HA 0.181 4.921 4.740 -0.001 0.000 0.262 160 N C -0.767 174.416 175.510 -0.545 0.000 1.144 160 N CA 0.183 53.008 53.050 -0.374 0.000 0.952 160 N CB 0.773 38.931 38.487 -0.549 0.000 1.081 160 N HN 0.353 nan 8.380 nan 0.000 0.480 161 K N 3.178 123.410 120.400 -0.279 0.000 2.307 161 K HA 0.125 4.444 4.320 -0.001 0.000 0.240 161 K C -0.888 175.701 176.600 -0.018 0.000 1.214 161 K CA -0.228 55.969 56.287 -0.149 0.000 1.149 161 K CB -0.476 32.006 32.500 -0.029 0.000 1.668 161 K HN 0.570 nan 8.250 nan 0.000 0.314 162 Y N -2.443 117.851 120.300 -0.009 0.000 2.687 162 Y HA 0.322 4.872 4.550 -0.000 0.000 0.338 162 Y C -3.326 172.581 175.900 0.012 0.000 1.189 162 Y CA -3.488 54.615 58.100 0.005 0.000 1.097 162 Y CB 0.233 38.699 38.460 0.010 0.000 1.342 162 Y HN 0.053 nan 8.280 nan 0.000 0.461 163 P HA 0.184 nan 4.420 nan 0.000 0.265 163 P C -0.530 176.902 177.300 0.220 0.000 1.193 163 P CA 0.447 63.656 63.100 0.180 0.000 0.765 163 P CB 0.849 32.663 31.700 0.191 0.000 0.823 164 Q N 0.369 120.233 119.800 0.106 0.000 2.254 164 Q HA 0.191 4.531 4.340 -0.001 0.000 0.259 164 Q C -0.343 175.705 176.000 0.081 0.000 0.815 164 Q CA 0.346 56.212 55.803 0.104 0.000 0.961 164 Q CB 0.704 29.458 28.738 0.026 0.000 1.140 164 Q HN 0.393 nan 8.270 nan 0.000 0.502 165 C N 1.525 120.859 119.300 0.057 0.000 2.369 165 C HA 0.660 5.119 4.460 -0.001 0.000 0.322 165 C C -1.089 173.936 174.990 0.058 0.000 1.258 165 C CA -0.791 58.260 59.018 0.055 0.000 1.487 165 C CB 0.917 28.669 27.740 0.020 0.000 2.165 165 C HN 0.300 nan 8.230 nan 0.000 0.483 166 L N 3.801 125.075 121.223 0.084 0.000 2.381 166 L HA 0.699 5.039 4.340 -0.001 0.000 0.274 166 L C -0.631 176.202 176.870 -0.061 0.000 0.988 166 L CA -0.180 54.704 54.840 0.074 0.000 0.824 166 L CB 1.286 43.474 42.059 0.216 0.000 1.263 166 L HN 0.849 nan 8.230 nan 0.000 0.410 167 C N 6.344 125.575 119.300 -0.114 0.000 2.396 167 C HA 0.630 5.090 4.460 -0.001 0.000 0.321 167 C C -0.655 174.213 174.990 -0.204 0.000 1.233 167 C CA -0.890 57.998 59.018 -0.216 0.000 1.440 167 C CB 0.266 27.939 27.740 -0.112 0.000 2.110 167 C HN 0.731 nan 8.230 nan 0.000 0.473 168 L N 6.113 127.162 121.223 -0.290 0.000 2.262 168 L HA 0.410 4.749 4.340 -0.001 0.000 0.288 168 L C 0.385 177.180 176.870 -0.126 0.000 1.035 168 L CA 0.161 54.894 54.840 -0.180 0.000 0.820 168 L CB 1.322 43.286 42.059 -0.158 0.000 1.204 168 L HN 0.667 nan 8.230 nan 0.000 0.424 169 S N 4.262 119.922 115.700 -0.067 0.000 2.578 169 S HA 0.347 4.816 4.470 -0.001 0.000 0.283 169 S C -1.491 173.125 174.600 0.027 0.000 1.195 169 S CA -1.048 57.145 58.200 -0.010 0.000 1.050 169 S CB 1.661 64.867 63.200 0.009 0.000 1.012 169 S HN 0.482 nan 8.310 nan 0.000 0.511 170 P HA 0.014 nan 4.420 nan 0.000 0.225 170 P C 0.489 177.894 177.300 0.176 0.000 1.156 170 P CA 0.843 64.035 63.100 0.153 0.000 0.787 170 P CB -0.071 31.694 31.700 0.109 0.000 0.802 171 T N -5.330 109.293 114.554 0.116 0.000 2.901 171 T HA 0.279 4.629 4.350 -0.001 0.000 0.293 171 T C 0.453 175.228 174.700 0.126 0.000 1.084 171 T CA -0.737 61.442 62.100 0.132 0.000 1.008 171 T CB 1.171 70.102 68.868 0.104 0.000 1.170 171 T HN -0.149 nan 8.240 nan 0.000 0.509 172 Y N 1.133 121.452 120.300 0.032 0.000 2.224 172 Y HA -0.016 4.533 4.550 -0.001 0.000 0.289 172 Y C 2.245 178.149 175.900 0.006 0.000 1.146 172 Y CA 1.989 60.097 58.100 0.013 0.000 1.182 172 Y CB -0.126 38.337 38.460 0.005 0.000 0.983 172 Y HN 0.850 nan 8.280 nan 0.000 0.524 173 E N -0.316 119.931 120.200 0.079 0.000 2.072 173 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 173 E C 2.083 178.655 176.600 -0.047 0.000 0.982 173 E CA 0.950 57.351 56.400 0.001 0.000 0.803 173 E CB -0.138 29.614 29.700 0.087 0.000 0.755 173 E HN 0.344 nan 8.360 nan 0.000 0.453 174 L N 0.717 121.939 121.223 -0.002 0.000 2.083 174 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 174 L C 2.441 179.306 176.870 -0.008 0.000 1.083 174 L CA 1.562 56.407 54.840 0.009 0.000 0.752 174 L CB -1.401 40.681 42.059 0.038 0.000 0.899 174 L HN 0.109 nan 8.230 nan 0.000 0.433 175 A N -0.094 122.701 122.820 -0.042 0.000 1.877 175 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 175 A C 2.333 179.911 177.584 -0.011 0.000 1.186 175 A CA 1.315 53.337 52.037 -0.024 0.000 0.620 175 A CB -0.607 18.364 19.000 -0.049 0.000 0.822 175 A HN 0.368 nan 8.150 nan 0.000 0.443 176 L N -0.696 120.422 121.223 -0.175 0.000 2.017 176 L HA -0.271 4.069 4.340 -0.001 0.000 0.208 176 L C 2.955 179.795 176.870 -0.051 0.000 1.073 176 L CA 2.047 56.773 54.840 -0.190 0.000 0.745 176 L CB -0.811 41.017 42.059 -0.386 0.000 0.894 176 L HN 0.688 nan 8.230 nan 0.000 0.432 177 Q N 0.059 119.830 119.800 -0.049 0.000 2.030 177 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 177 Q C 2.020 178.023 176.000 0.005 0.000 0.986 177 Q CA 2.599 58.392 55.803 -0.016 0.000 0.843 177 Q CB -0.123 28.608 28.738 -0.012 0.000 0.904 177 Q HN 0.360 nan 8.270 nan 0.000 0.420 178 T N -0.020 114.548 114.554 0.023 0.000 2.833 178 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 178 T C 1.568 176.288 174.700 0.034 0.000 1.054 178 T CA 1.041 63.158 62.100 0.029 0.000 1.135 178 T CB -0.630 68.298 68.868 0.101 0.000 0.869 178 T HN 0.628 nan 8.240 nan 0.000 0.466 179 G N 1.749 110.601 108.800 0.086 0.000 2.446 179 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 179 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 179 G C 1.588 176.536 174.900 0.081 0.000 1.168 179 G CA 0.725 45.903 45.100 0.131 0.000 0.771 179 G HN 0.420 nan 8.290 nan 0.000 0.551 180 K N -0.080 120.357 120.400 0.062 0.000 2.020 180 K HA -0.119 4.201 4.320 -0.001 0.000 0.212 180 K C 2.611 179.209 176.600 -0.004 0.000 1.050 180 K CA 1.528 57.830 56.287 0.025 0.000 0.929 180 K CB -0.525 31.980 32.500 0.008 0.000 0.714 180 K HN 0.231 nan 8.250 nan 0.000 0.443 181 V N 1.923 121.824 119.914 -0.021 0.000 2.282 181 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 181 V C 2.245 178.291 176.094 -0.079 0.000 1.057 181 V CA 1.816 64.081 62.300 -0.059 0.000 1.032 181 V CB -0.509 31.251 31.823 -0.104 0.000 0.645 181 V HN 0.287 nan 8.190 nan 0.000 0.447 182 I N -0.213 120.320 120.570 -0.062 0.000 2.113 182 I HA -0.265 3.905 4.170 -0.001 0.000 0.238 182 I C 2.603 178.691 176.117 -0.047 0.000 1.070 182 I CA 1.881 63.145 61.300 -0.059 0.000 1.332 182 I CB -0.522 37.448 38.000 -0.050 0.000 1.044 182 I HN 0.331 nan 8.210 nan 0.000 0.402 183 E N 0.351 120.532 120.200 -0.032 0.000 2.070 183 E HA -0.272 4.078 4.350 -0.001 0.000 0.197 183 E C 2.298 178.863 176.600 -0.058 0.000 1.004 183 E CA 1.229 57.610 56.400 -0.031 0.000 0.805 183 E CB -0.068 29.630 29.700 -0.003 0.000 0.744 183 E HN 0.410 nan 8.360 nan 0.000 0.451 184 Q N -0.009 119.758 119.800 -0.056 0.000 1.985 184 Q HA -0.211 4.129 4.340 -0.001 0.000 0.207 184 Q C 2.221 178.164 176.000 -0.095 0.000 0.996 184 Q CA 1.459 57.219 55.803 -0.071 0.000 0.851 184 Q CB -0.324 28.393 28.738 -0.034 0.000 0.921 184 Q HN 0.382 nan 8.270 nan 0.000 0.418 185 M N -0.678 118.869 119.600 -0.088 0.000 2.460 185 M HA -0.069 4.411 4.480 -0.001 0.000 0.263 185 M C 1.339 177.612 176.300 -0.046 0.000 1.071 185 M CA 1.144 56.384 55.300 -0.100 0.000 1.096 185 M CB 0.008 32.510 32.600 -0.163 0.000 1.408 185 M HN 0.183 nan 8.290 nan 0.000 0.463 186 G N -0.067 108.721 108.800 -0.020 0.000 3.233 186 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.234 186 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.234 186 G C 1.270 176.169 174.900 -0.002 0.000 1.137 186 G CA -0.189 44.971 45.100 0.100 0.000 0.763 186 G HN 0.540 nan 8.290 nan 0.000 0.549 187 K N 0.184 120.457 120.400 -0.212 0.000 2.160 187 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 187 K C 1.187 177.499 176.600 -0.480 0.000 1.047 187 K CA 1.119 57.160 56.287 -0.410 0.000 0.930 187 K CB -0.478 31.657 32.500 -0.609 0.000 0.720 187 K HN 0.271 nan 8.250 nan 0.000 0.450 188 F N 0.112 120.014 119.950 -0.080 0.000 2.797 188 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 188 F C 0.121 175.835 175.800 -0.144 0.000 1.130 188 F CA -0.478 57.448 58.000 -0.123 0.000 1.387 188 F CB -0.282 38.612 39.000 -0.177 0.000 1.107 188 F HN -0.127 nan 8.300 nan 0.000 0.577 189 Y N 3.223 123.549 120.300 0.043 0.000 2.504 189 Y HA 0.224 4.773 4.550 -0.000 0.000 0.351 189 Y C -1.139 174.753 175.900 -0.013 0.000 0.988 189 Y CA -3.546 54.562 58.100 0.013 0.000 1.239 189 Y CB 0.201 38.652 38.460 -0.014 0.000 1.128 189 Y HN -0.101 nan 8.280 nan 0.000 0.525 190 P HA -0.123 nan 4.420 nan 0.000 0.216 190 P C 0.309 177.638 177.300 0.050 0.000 1.153 190 P CA 1.462 64.612 63.100 0.082 0.000 0.844 190 P CB 0.554 32.298 31.700 0.072 0.000 0.787 191 E N -0.662 119.564 120.200 0.044 0.000 2.479 191 E HA 0.127 4.477 4.350 -0.001 0.000 0.193 191 E C 0.689 177.268 176.600 -0.034 0.000 1.049 191 E CA -0.415 55.984 56.400 -0.001 0.000 0.870 191 E CB -0.004 29.690 29.700 -0.011 0.000 0.944 191 E HN 0.210 nan 8.360 nan 0.000 0.492 192 L N 1.835 123.037 121.223 -0.035 0.000 2.331 192 L HA 0.215 4.555 4.340 -0.001 0.000 0.278 192 L C -0.613 176.223 176.870 -0.057 0.000 1.106 192 L CA -0.095 54.692 54.840 -0.089 0.000 0.824 192 L CB 0.373 42.344 42.059 -0.145 0.000 1.142 192 L HN -0.223 nan 8.230 nan 0.000 0.443 193 K N 5.560 125.919 120.400 -0.069 0.000 2.435 193 K HA 0.523 4.842 4.320 -0.001 0.000 0.251 193 K C -1.676 174.880 176.600 -0.074 0.000 0.954 193 K CA -0.952 55.303 56.287 -0.053 0.000 0.820 193 K CB 2.736 35.216 32.500 -0.033 0.000 1.292 193 K HN 0.483 nan 8.250 nan 0.000 0.436 194 L N 1.224 122.393 121.223 -0.090 0.000 2.349 194 L HA 0.575 4.915 4.340 -0.001 0.000 0.278 194 L C -1.090 175.631 176.870 -0.249 0.000 0.996 194 L CA -0.179 54.551 54.840 -0.182 0.000 0.825 194 L CB 1.588 43.502 42.059 -0.241 0.000 1.243 194 L HN 0.789 nan 8.230 nan 0.000 0.412 195 A N 4.226 126.929 122.820 -0.195 0.000 2.304 195 A HA 0.643 4.963 4.320 -0.001 0.000 0.301 195 A C -1.498 175.928 177.584 -0.263 0.000 1.132 195 A CA -0.241 51.759 52.037 -0.062 0.000 0.819 195 A CB 0.300 19.419 19.000 0.197 0.000 1.094 195 A HN 0.673 nan 8.150 nan 0.000 0.492 196 Y N 0.875 121.220 120.300 0.075 0.000 2.334 196 Y HA 0.478 5.028 4.550 -0.001 0.000 0.336 196 Y C 0.738 176.474 175.900 -0.272 0.000 0.960 196 Y CA -0.295 57.763 58.100 -0.070 0.000 1.164 196 Y CB 1.752 40.195 38.460 -0.029 0.000 1.155 196 Y HN 0.725 nan 8.280 nan 0.000 0.478 197 A N 4.548 127.042 122.820 -0.542 0.000 3.056 197 A HA 0.558 4.878 4.320 -0.001 0.000 0.274 197 A C -0.246 177.059 177.584 -0.464 0.000 1.661 197 A CA -0.293 51.022 52.037 -1.203 0.000 1.363 197 A CB -1.167 17.030 19.000 -1.338 0.000 1.139 197 A HN 0.558 nan 8.150 nan 0.000 0.598 198 V N -1.675 118.171 119.914 -0.113 0.000 3.126 198 V HA 0.618 4.738 4.120 -0.001 0.000 0.314 198 V C -0.016 176.173 176.094 0.159 0.000 1.138 198 V CA -1.675 60.680 62.300 0.092 0.000 1.034 198 V CB 1.196 33.193 31.823 0.291 0.000 1.075 198 V HN 0.495 nan 8.190 nan 0.000 0.442 199 R N 0.846 121.431 120.500 0.141 0.000 2.484 199 R HA 0.450 4.790 4.340 -0.001 0.000 0.293 199 R C 1.142 177.481 176.300 0.065 0.000 1.023 199 R CA 1.286 57.434 56.100 0.079 0.000 1.037 199 R CB 0.083 30.379 30.300 -0.007 0.000 0.951 199 R HN 1.504 nan 8.270 nan 0.000 0.418 200 G N 3.326 112.182 108.800 0.094 0.000 2.905 200 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.199 200 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.199 200 G C 0.034 175.025 174.900 0.151 0.000 1.370 200 G CA -0.436 44.718 45.100 0.090 0.000 0.966 200 G HN 0.549 nan 8.290 nan 0.000 0.522 201 N N 2.426 121.263 118.700 0.228 0.000 2.475 201 N HA 0.494 5.234 4.740 -0.001 0.000 0.267 201 N C 0.127 175.818 175.510 0.302 0.000 1.169 201 N CA 0.617 53.830 53.050 0.271 0.000 0.947 201 N CB 0.690 39.403 38.487 0.377 0.000 1.061 201 N HN 0.815 nan 8.380 nan 0.000 0.466 202 K N 1.704 122.213 120.400 0.181 0.000 2.350 202 K HA 0.768 5.088 4.320 -0.001 0.000 0.241 202 K C -1.106 175.507 176.600 0.021 0.000 0.994 202 K CA -0.834 55.541 56.287 0.148 0.000 0.839 202 K CB 1.747 34.313 32.500 0.109 0.000 1.244 202 K HN 0.254 nan 8.250 nan 0.000 0.443 203 L N 0.188 121.430 121.223 0.032 0.000 2.720 203 L HA 0.332 4.672 4.340 -0.001 0.000 0.261 203 L C -0.899 176.030 176.870 0.098 0.000 1.046 203 L CA -1.159 53.609 54.840 -0.121 0.000 0.886 203 L CB 2.566 44.167 42.059 -0.764 0.000 1.493 203 L HN 0.749 nan 8.230 nan 0.000 0.407 204 E N -0.121 120.101 120.200 0.037 0.000 2.349 204 E HA 0.286 4.636 4.350 -0.001 0.000 0.262 204 E C 0.082 176.813 176.600 0.219 0.000 1.088 204 E CA -0.480 55.981 56.400 0.101 0.000 0.899 204 E CB 1.272 30.993 29.700 0.035 0.000 1.044 204 E HN 0.380 nan 8.360 nan 0.000 0.420 205 R N 1.073 121.659 120.500 0.143 0.000 2.189 205 R HA -0.061 4.278 4.340 -0.001 0.000 0.218 205 R C 2.014 178.377 176.300 0.105 0.000 1.074 205 R CA 0.940 57.110 56.100 0.116 0.000 0.991 205 R CB -0.191 30.108 30.300 -0.000 0.000 0.883 205 R HN 0.706 nan 8.270 nan 0.000 0.457 206 G N 0.718 109.561 108.800 0.072 0.000 2.418 206 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 206 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 206 G C 0.416 175.343 174.900 0.045 0.000 1.158 206 G CA 0.154 45.278 45.100 0.040 0.000 0.771 206 G HN 0.294 nan 8.290 nan 0.000 0.545 207 Q N 1.020 120.843 119.800 0.038 0.000 2.295 207 Q HA 0.234 4.574 4.340 -0.001 0.000 0.259 207 Q C -0.272 175.719 176.000 -0.015 0.000 0.976 207 Q CA -0.296 55.494 55.803 -0.023 0.000 0.923 207 Q CB 1.148 29.825 28.738 -0.101 0.000 1.185 207 Q HN 0.081 nan 8.270 nan 0.000 0.410 208 K N 2.968 123.368 120.400 -0.000 0.000 2.326 208 K HA 0.164 4.484 4.320 -0.001 0.000 0.275 208 K C 0.358 176.920 176.600 -0.064 0.000 1.018 208 K CA -0.107 56.184 56.287 0.006 0.000 0.962 208 K CB 0.473 32.987 32.500 0.023 0.000 0.953 208 K HN 0.598 nan 8.250 nan 0.000 0.475 209 I N -1.006 119.516 120.570 -0.081 0.000 2.662 209 I HA 0.071 4.240 4.170 -0.001 0.000 0.291 209 I C 0.821 176.940 176.117 0.002 0.000 1.046 209 I CA -0.115 61.123 61.300 -0.103 0.000 1.361 209 I CB 1.153 39.069 38.000 -0.139 0.000 1.429 209 I HN 0.310 nan 8.210 nan 0.000 0.558 210 S N 1.358 117.051 115.700 -0.011 0.000 2.486 210 S HA 0.074 4.544 4.470 -0.001 0.000 0.220 210 S C 0.422 175.025 174.600 0.004 0.000 1.011 210 S CA 0.086 58.292 58.200 0.010 0.000 0.921 210 S CB -0.345 62.848 63.200 -0.012 0.000 0.785 210 S HN 0.701 nan 8.310 nan 0.000 0.517 211 E N 1.554 121.759 120.200 0.008 0.000 2.408 211 E HA 0.154 4.504 4.350 -0.001 0.000 0.259 211 E C 0.711 177.302 176.600 -0.015 0.000 1.110 211 E CA 0.187 56.581 56.400 -0.010 0.000 0.929 211 E CB 0.347 30.049 29.700 0.005 0.000 0.971 211 E HN 0.182 nan 8.360 nan 0.000 0.438 212 Q N 0.359 120.122 119.800 -0.062 0.000 2.392 212 Q HA 0.328 4.668 4.340 -0.001 0.000 0.219 212 Q C -0.071 175.897 176.000 -0.053 0.000 0.895 212 Q CA 0.358 56.106 55.803 -0.091 0.000 0.929 212 Q CB 0.603 29.239 28.738 -0.170 0.000 1.077 212 Q HN 0.419 nan 8.270 nan 0.000 0.532 213 I N 0.726 121.261 120.570 -0.059 0.000 2.474 213 I HA 0.412 4.582 4.170 -0.001 0.000 0.294 213 I C -0.968 175.115 176.117 -0.057 0.000 1.005 213 I CA -1.242 60.027 61.300 -0.052 0.000 1.113 213 I CB 2.175 40.127 38.000 -0.080 0.000 1.289 213 I HN -0.241 nan 8.210 nan 0.000 0.436 214 V N 6.798 126.692 119.914 -0.033 0.000 2.604 214 V HA 0.530 4.649 4.120 -0.001 0.000 0.305 214 V C -0.419 175.605 176.094 -0.115 0.000 1.043 214 V CA -0.647 61.620 62.300 -0.055 0.000 0.888 214 V CB 2.455 34.314 31.823 0.059 0.000 0.995 214 V HN 0.554 nan 8.190 nan 0.000 0.429 215 I N 2.666 123.116 120.570 -0.201 0.000 2.647 215 I HA 0.912 5.082 4.170 -0.001 0.000 0.295 215 I C 0.148 176.177 176.117 -0.146 0.000 1.078 215 I CA 0.099 61.306 61.300 -0.155 0.000 1.048 215 I CB 2.050 39.980 38.000 -0.116 0.000 1.239 215 I HN 0.826 nan 8.210 nan 0.000 0.421 216 G N 3.625 112.346 108.800 -0.132 0.000 2.500 216 G HA2 0.382 4.342 3.960 -0.001 0.000 0.299 216 G HA3 0.382 4.342 3.960 -0.001 0.000 0.299 216 G C -1.191 173.646 174.900 -0.106 0.000 1.242 216 G CA -0.153 44.872 45.100 -0.125 0.000 0.859 216 G HN 0.576 nan 8.290 nan 0.000 0.481 217 T N -0.174 114.316 114.554 -0.106 0.000 2.907 217 T HA 0.591 4.941 4.350 -0.001 0.000 0.284 217 T C -1.887 172.697 174.700 -0.193 0.000 1.004 217 T CA -1.422 60.605 62.100 -0.122 0.000 1.063 217 T CB 2.360 71.198 68.868 -0.050 0.000 0.992 217 T HN 0.163 nan 8.240 nan 0.000 0.483 218 P HA -0.004 nan 4.420 nan 0.000 0.216 218 P C 1.936 179.144 177.300 -0.153 0.000 1.153 218 P CA 1.125 64.109 63.100 -0.194 0.000 0.848 218 P CB -0.394 31.172 31.700 -0.223 0.000 0.787 219 G N -0.451 108.231 108.800 -0.197 0.000 2.529 219 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.219 219 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.219 219 G C 1.470 176.345 174.900 -0.042 0.000 1.177 219 G CA 1.943 46.994 45.100 -0.082 0.000 0.773 219 G HN 0.210 nan 8.290 nan 0.000 0.573 220 T N 0.511 115.021 114.554 -0.073 0.000 2.904 220 T HA -0.019 4.331 4.350 -0.001 0.000 0.267 220 T C 2.541 177.128 174.700 -0.189 0.000 1.059 220 T CA 0.977 63.031 62.100 -0.077 0.000 1.137 220 T CB -0.108 68.687 68.868 -0.123 0.000 0.879 220 T HN 0.081 nan 8.240 nan 0.000 0.467 221 V N 1.678 121.466 119.914 -0.211 0.000 2.295 221 V HA -0.105 4.015 4.120 -0.001 0.000 0.246 221 V C 2.388 178.505 176.094 0.038 0.000 1.049 221 V CA 1.202 63.413 62.300 -0.147 0.000 1.024 221 V CB -0.719 31.044 31.823 -0.101 0.000 0.648 221 V HN 0.314 nan 8.190 nan 0.000 0.447 222 L N 0.619 121.856 121.223 0.023 0.000 1.989 222 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 222 L C 2.126 179.039 176.870 0.072 0.000 1.071 222 L CA 2.163 57.030 54.840 0.045 0.000 0.749 222 L CB -1.128 40.942 42.059 0.018 0.000 0.890 222 L HN 0.301 nan 8.230 nan 0.000 0.431 223 D N -0.948 119.502 120.400 0.083 0.000 2.127 223 D HA -0.266 4.374 4.640 -0.001 0.000 0.190 223 D C 1.892 178.283 176.300 0.151 0.000 1.000 223 D CA 1.885 55.949 54.000 0.106 0.000 0.839 223 D CB -0.531 40.365 40.800 0.160 0.000 0.955 223 D HN 0.421 nan 8.370 nan 0.000 0.446 224 W N 1.030 122.299 121.300 -0.053 0.000 2.301 224 W HA -0.217 4.443 4.660 -0.001 0.000 0.325 224 W C 2.966 179.452 176.519 -0.056 0.000 1.250 224 W CA 0.507 57.827 57.345 -0.042 0.000 1.261 224 W CB -1.460 28.107 29.460 0.178 0.000 1.157 224 W HN 0.098 nan 8.180 nan 0.000 0.473 225 C N -0.206 119.241 119.300 0.245 0.000 2.413 225 C HA -0.190 4.269 4.460 -0.001 0.000 0.276 225 C C 2.810 177.827 174.990 0.046 0.000 1.248 225 C CA 2.100 61.198 59.018 0.134 0.000 1.742 225 C CB -1.497 26.306 27.740 0.105 0.000 2.017 225 C HN 0.490 nan 8.230 nan 0.000 0.481 226 S N -1.370 114.341 115.700 0.018 0.000 2.575 226 S HA 0.086 4.555 4.470 -0.001 0.000 0.230 226 S C 1.558 176.128 174.600 -0.050 0.000 1.062 226 S CA 0.081 58.270 58.200 -0.017 0.000 0.913 226 S CB -0.282 62.913 63.200 -0.009 0.000 0.837 226 S HN 0.636 nan 8.310 nan 0.000 0.487 227 K N 0.929 121.288 120.400 -0.069 0.000 2.242 227 K HA 0.352 4.671 4.320 -0.001 0.000 0.200 227 K C 1.182 177.666 176.600 -0.192 0.000 1.050 227 K CA 0.532 56.760 56.287 -0.098 0.000 0.981 227 K CB 0.061 32.520 32.500 -0.068 0.000 0.795 227 K HN 0.371 nan 8.250 nan 0.000 0.477 228 L N 0.631 121.648 121.223 -0.343 0.000 2.766 228 L HA 0.180 4.520 4.340 -0.001 0.000 0.242 228 L C -0.250 176.247 176.870 -0.621 0.000 1.136 228 L CA -0.267 54.167 54.840 -0.676 0.000 0.933 228 L CB 0.585 41.826 42.059 -1.363 0.000 1.241 228 L HN -0.017 nan 8.230 nan 0.000 0.522 229 K N 0.321 120.545 120.400 -0.293 0.000 3.156 229 K HA -0.226 4.094 4.320 -0.001 0.000 0.266 229 K C 0.351 176.982 176.600 0.050 0.000 0.966 229 K CA 0.584 56.813 56.287 -0.096 0.000 0.719 229 K CB -1.934 30.535 32.500 -0.053 0.000 1.333 229 K HN 0.194 nan 8.250 nan 0.000 0.468 230 F N -0.363 119.536 119.950 -0.085 0.000 2.530 230 F HA 0.270 4.797 4.527 -0.000 0.000 0.292 230 F C 1.295 177.077 175.800 -0.030 0.000 1.109 230 F CA -0.035 57.872 58.000 -0.156 0.000 1.450 230 F CB 0.416 39.160 39.000 -0.425 0.000 1.114 230 F HN 0.026 nan 8.300 nan 0.000 0.560 231 I N 0.280 120.993 120.570 0.239 0.000 2.499 231 I HA 0.163 4.333 4.170 -0.001 0.000 0.288 231 I C -0.911 175.271 176.117 0.109 0.000 1.048 231 I CA -0.938 60.484 61.300 0.202 0.000 1.062 231 I CB 1.976 40.147 38.000 0.285 0.000 1.238 231 I HN -0.296 nan 8.210 nan 0.000 0.426 232 D N 9.173 129.608 120.400 0.059 0.000 2.365 232 D HA 0.207 4.846 4.640 -0.001 0.000 0.237 232 D C -1.422 174.889 176.300 0.018 0.000 1.190 232 D CA -2.242 51.761 54.000 0.006 0.000 0.867 232 D CB 1.434 42.195 40.800 -0.065 0.000 1.050 232 D HN 0.230 nan 8.370 nan 0.000 0.491 233 P HA -0.136 nan 4.420 nan 0.000 0.220 233 P C 0.652 177.950 177.300 -0.003 0.000 1.148 233 P CA 0.810 63.921 63.100 0.017 0.000 0.803 233 P CB 0.325 32.024 31.700 -0.002 0.000 0.782 234 K N -0.073 120.315 120.400 -0.019 0.000 2.574 234 K HA -0.023 4.297 4.320 -0.001 0.000 0.193 234 K C 1.608 178.196 176.600 -0.020 0.000 1.035 234 K CA 0.708 56.979 56.287 -0.027 0.000 0.982 234 K CB -0.101 32.377 32.500 -0.038 0.000 0.795 234 K HN 0.176 nan 8.250 nan 0.000 0.491 235 K N 0.308 120.704 120.400 -0.007 0.000 2.413 235 K HA 0.177 4.497 4.320 -0.001 0.000 0.204 235 K C -0.348 176.316 176.600 0.106 0.000 1.041 235 K CA -0.160 56.143 56.287 0.027 0.000 1.082 235 K CB 0.793 33.250 32.500 -0.071 0.000 0.871 235 K HN -0.033 nan 8.250 nan 0.000 0.535 236 I N 2.898 123.517 120.570 0.081 0.000 2.371 236 I HA 0.022 4.192 4.170 -0.001 0.000 0.290 236 I C 1.228 177.394 176.117 0.081 0.000 1.028 236 I CA 0.331 61.691 61.300 0.100 0.000 1.345 236 I CB 1.224 39.283 38.000 0.100 0.000 1.407 236 I HN 0.155 nan 8.210 nan 0.000 0.501 237 K N 4.563 125.015 120.400 0.087 0.000 2.367 237 K HA 0.268 4.588 4.320 -0.001 0.000 0.195 237 K C -0.053 176.596 176.600 0.082 0.000 1.060 237 K CA 0.233 56.562 56.287 0.070 0.000 1.022 237 K CB 0.673 33.209 32.500 0.059 0.000 0.894 237 K HN 0.321 nan 8.250 nan 0.000 0.540 238 V N 1.998 121.974 119.914 0.103 0.000 2.656 238 V HA 0.435 4.554 4.120 -0.001 0.000 0.307 238 V C -1.702 174.504 176.094 0.186 0.000 1.051 238 V CA -0.903 61.470 62.300 0.121 0.000 0.893 238 V CB 1.687 33.563 31.823 0.089 0.000 0.999 238 V HN 0.232 nan 8.190 nan 0.000 0.426 239 F N 5.220 125.173 119.950 0.006 0.000 2.553 239 F HA 0.737 5.264 4.527 -0.000 0.000 0.335 239 F C -0.694 175.088 175.800 -0.031 0.000 1.148 239 F CA -0.561 57.431 58.000 -0.013 0.000 0.963 239 F CB 1.512 40.501 39.000 -0.020 0.000 1.217 239 F HN 0.274 nan 8.300 nan 0.000 0.441 240 V N 7.332 126.890 119.914 -0.594 0.000 2.427 240 V HA 0.414 4.533 4.120 -0.001 0.000 0.286 240 V C -0.488 175.105 176.094 -0.834 0.000 1.034 240 V CA -0.760 61.179 62.300 -0.602 0.000 0.893 240 V CB 1.644 33.109 31.823 -0.596 0.000 0.982 240 V HN 0.744 nan 8.190 nan 0.000 0.452 241 L N 3.888 124.776 121.223 -0.559 0.000 2.353 241 L HA 0.570 4.910 4.340 -0.001 0.000 0.270 241 L C -0.818 175.976 176.870 -0.127 0.000 1.003 241 L CA -0.252 54.379 54.840 -0.347 0.000 0.862 241 L CB 1.228 43.173 42.059 -0.191 0.000 1.221 241 L HN 0.680 nan 8.230 nan 0.000 0.430 242 D N 3.974 124.290 120.400 -0.140 0.000 2.177 242 D HA 0.193 4.833 4.640 -0.001 0.000 0.247 242 D C -0.075 176.259 176.300 0.058 0.000 1.063 242 D CA 0.364 54.341 54.000 -0.038 0.000 0.867 242 D CB 0.981 41.716 40.800 -0.108 0.000 1.168 242 D HN 0.550 nan 8.370 nan 0.000 0.445 243 E N 1.587 121.854 120.200 0.112 0.000 2.389 243 E HA -0.272 4.078 4.350 -0.001 0.000 0.243 243 E C 0.597 177.231 176.600 0.057 0.000 1.154 243 E CA 0.474 56.922 56.400 0.080 0.000 0.723 243 E CB -1.403 28.338 29.700 0.069 0.000 1.261 243 E HN 0.533 nan 8.360 nan 0.000 0.390 244 A N 0.904 123.766 122.820 0.070 0.000 2.032 244 A HA -0.280 4.040 4.320 -0.001 0.000 0.221 244 A C 1.801 179.414 177.584 0.048 0.000 1.165 244 A CA 2.238 54.352 52.037 0.127 0.000 0.645 244 A CB -0.316 18.824 19.000 0.233 0.000 0.807 244 A HN 0.545 nan 8.150 nan 0.000 0.453 245 D N 0.234 120.605 120.400 -0.048 0.000 2.088 245 D HA -0.157 4.483 4.640 -0.001 0.000 0.191 245 D C 1.599 177.878 176.300 -0.035 0.000 0.992 245 D CA 1.647 55.610 54.000 -0.062 0.000 0.831 245 D CB -1.213 39.528 40.800 -0.098 0.000 0.973 245 D HN 0.195 nan 8.370 nan 0.000 0.447 246 V N 0.151 120.053 119.914 -0.019 0.000 2.380 246 V HA -0.307 3.812 4.120 -0.001 0.000 0.251 246 V C 2.579 178.660 176.094 -0.021 0.000 1.063 246 V CA 2.031 64.322 62.300 -0.015 0.000 1.055 246 V CB -0.723 31.104 31.823 0.007 0.000 0.657 246 V HN 0.161 nan 8.190 nan 0.000 0.455 247 M N 0.898 120.505 119.600 0.011 0.000 2.115 247 M HA -0.173 4.307 4.480 -0.001 0.000 0.258 247 M C 1.903 178.175 176.300 -0.047 0.000 1.071 247 M CA 2.337 57.664 55.300 0.045 0.000 1.100 247 M CB -0.549 32.101 32.600 0.084 0.000 1.292 247 M HN 0.477 nan 8.290 nan 0.000 0.415 248 I N -1.919 118.568 120.570 -0.138 0.000 3.646 248 I HA 0.234 4.403 4.170 -0.001 0.000 0.301 248 I C 1.492 177.518 176.117 -0.151 0.000 1.276 248 I CA 0.679 61.842 61.300 -0.228 0.000 1.254 248 I CB -0.628 37.119 38.000 -0.421 0.000 1.020 248 I HN 0.269 nan 8.210 nan 0.000 0.473 249 A N 1.178 123.927 122.820 -0.119 0.000 2.132 249 A HA 0.110 4.430 4.320 -0.001 0.000 0.213 249 A C 1.420 178.923 177.584 -0.135 0.000 1.154 249 A CA 0.894 52.870 52.037 -0.101 0.000 0.753 249 A CB -0.569 18.388 19.000 -0.072 0.000 0.826 249 A HN 0.603 nan 8.150 nan 0.000 0.469 250 T N -2.144 112.283 114.554 -0.211 0.000 2.922 250 T HA 0.404 4.754 4.350 -0.001 0.000 0.285 250 T C -0.043 174.473 174.700 -0.308 0.000 1.005 250 T CA -0.600 61.307 62.100 -0.322 0.000 1.061 250 T CB 0.877 69.398 68.868 -0.578 0.000 1.007 250 T HN 0.339 nan 8.240 nan 0.000 0.502 251 Q N 0.655 120.319 119.800 -0.227 0.000 2.263 251 Q HA 0.301 4.641 4.340 -0.001 0.000 0.289 251 Q C 1.541 177.525 176.000 -0.026 0.000 1.061 251 Q CA 1.347 57.086 55.803 -0.107 0.000 0.927 251 Q CB -0.335 28.364 28.738 -0.064 0.000 1.154 251 Q HN 1.285 nan 8.270 nan 0.000 0.378 252 G N 3.332 112.141 108.800 0.015 0.000 2.257 252 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.267 252 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.267 252 G C 0.599 175.581 174.900 0.136 0.000 0.984 252 G CA 0.727 45.871 45.100 0.074 0.000 0.626 252 G HN 0.955 nan 8.290 nan 0.000 0.540 253 H N -0.313 118.722 119.070 -0.059 0.000 2.389 253 H HA -0.034 4.521 4.556 -0.001 0.000 0.299 253 H C 2.592 177.858 175.328 -0.104 0.000 1.081 253 H CA 1.235 57.247 56.048 -0.060 0.000 1.345 253 H CB 0.072 29.795 29.762 -0.064 0.000 1.393 253 H HN 0.520 nan 8.280 nan 0.000 0.520 254 Q N 0.921 120.681 119.800 -0.066 0.000 2.014 254 Q HA -0.182 4.157 4.340 -0.001 0.000 0.207 254 Q C 1.496 177.444 176.000 -0.087 0.000 0.993 254 Q CA 1.764 57.395 55.803 -0.287 0.000 0.850 254 Q CB 0.032 28.556 28.738 -0.356 0.000 0.916 254 Q HN 0.521 nan 8.270 nan 0.000 0.417 255 D N -0.080 120.305 120.400 -0.025 0.000 2.178 255 D HA -0.140 4.500 4.640 -0.001 0.000 0.202 255 D C 2.009 178.331 176.300 0.037 0.000 0.974 255 D CA 0.933 54.944 54.000 0.020 0.000 0.841 255 D CB -0.040 40.767 40.800 0.012 0.000 0.953 255 D HN 0.397 nan 8.370 nan 0.000 0.478 256 Q N 0.522 120.341 119.800 0.031 0.000 2.050 256 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 256 Q C 2.388 178.422 176.000 0.057 0.000 0.980 256 Q CA 1.339 57.156 55.803 0.023 0.000 0.840 256 Q CB -0.037 28.688 28.738 -0.022 0.000 0.898 256 Q HN 0.095 nan 8.270 nan 0.000 0.424 257 S N 0.965 116.726 115.700 0.102 0.000 2.353 257 S HA -0.158 4.312 4.470 -0.001 0.000 0.222 257 S C 2.005 176.726 174.600 0.201 0.000 1.035 257 S CA 1.163 59.493 58.200 0.217 0.000 1.025 257 S CB -0.351 63.066 63.200 0.361 0.000 0.902 257 S HN 0.268 nan 8.310 nan 0.000 0.440 258 I N 1.239 121.939 120.570 0.216 0.000 2.194 258 I HA -0.251 3.919 4.170 -0.001 0.000 0.246 258 I C 2.679 178.819 176.117 0.038 0.000 1.093 258 I CA 1.370 62.756 61.300 0.142 0.000 1.355 258 I CB -0.279 37.813 38.000 0.153 0.000 1.046 258 I HN 0.189 nan 8.210 nan 0.000 0.413 259 R N 0.184 120.704 120.500 0.034 0.000 2.153 259 R HA 0.008 4.348 4.340 -0.001 0.000 0.218 259 R C 2.254 178.540 176.300 -0.023 0.000 1.072 259 R CA 0.952 57.053 56.100 0.002 0.000 0.990 259 R CB -0.083 30.222 30.300 0.009 0.000 0.889 259 R HN 0.390 nan 8.270 nan 0.000 0.452 260 I N 0.503 121.063 120.570 -0.017 0.000 2.233 260 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 260 I C 2.819 178.813 176.117 -0.205 0.000 1.093 260 I CA 0.991 62.258 61.300 -0.055 0.000 1.380 260 I CB -0.298 37.723 38.000 0.034 0.000 1.067 260 I HN 0.144 nan 8.210 nan 0.000 0.413 261 Q N 1.733 121.358 119.800 -0.292 0.000 2.084 261 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 261 Q C 2.279 178.112 176.000 -0.278 0.000 0.978 261 Q CA 1.630 57.138 55.803 -0.491 0.000 0.844 261 Q CB -0.367 28.125 28.738 -0.409 0.000 0.898 261 Q HN 0.378 nan 8.270 nan 0.000 0.426 262 R N -0.268 120.136 120.500 -0.160 0.000 2.140 262 R HA -0.173 4.167 4.340 -0.001 0.000 0.250 262 R C 2.362 178.598 176.300 -0.106 0.000 1.150 262 R CA 1.999 58.034 56.100 -0.108 0.000 0.966 262 R CB -0.228 30.033 30.300 -0.065 0.000 0.869 262 R HN 0.334 nan 8.270 nan 0.000 0.445 263 M N 0.605 120.139 119.600 -0.110 0.000 2.296 263 M HA -0.057 4.423 4.480 -0.001 0.000 0.265 263 M C 0.485 176.729 176.300 -0.093 0.000 1.064 263 M CA 0.822 56.071 55.300 -0.085 0.000 1.109 263 M CB 0.040 32.602 32.600 -0.063 0.000 1.396 263 M HN 0.070 nan 8.290 nan 0.000 0.430 264 L N 0.401 121.538 121.223 -0.143 0.000 2.464 264 L HA 0.194 4.533 4.340 -0.001 0.000 0.264 264 L C -2.020 174.796 176.870 -0.091 0.000 1.199 264 L CA -2.068 52.697 54.840 -0.126 0.000 0.818 264 L CB -0.547 41.387 42.059 -0.207 0.000 1.102 264 L HN -0.100 nan 8.230 nan 0.000 0.473 265 P HA 0.216 nan 4.420 nan 0.000 0.274 265 P C 0.103 177.377 177.300 -0.045 0.000 1.256 265 P CA -0.524 62.550 63.100 -0.043 0.000 0.795 265 P CB 0.588 32.273 31.700 -0.025 0.000 1.038 266 R N 0.917 121.395 120.500 -0.036 0.000 2.083 266 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 266 R C 1.424 177.707 176.300 -0.027 0.000 1.137 266 R CA 2.103 58.182 56.100 -0.035 0.000 0.951 266 R CB -0.757 29.526 30.300 -0.028 0.000 0.851 266 R HN 0.624 nan 8.270 nan 0.000 0.434 267 N N 0.063 118.754 118.700 -0.016 0.000 2.398 267 N HA -0.051 4.689 4.740 -0.001 0.000 0.188 267 N C 0.215 175.727 175.510 0.004 0.000 1.122 267 N CA -0.139 52.907 53.050 -0.006 0.000 0.866 267 N CB -0.417 38.069 38.487 -0.001 0.000 0.970 267 N HN 0.105 nan 8.380 nan 0.000 0.462 268 C N 1.188 120.488 119.300 -0.000 0.000 2.634 268 C HA 0.073 4.532 4.460 -0.001 0.000 0.417 268 C C 0.722 175.730 174.990 0.030 0.000 1.334 268 C CA -0.497 58.532 59.018 0.018 0.000 1.829 268 C CB -0.835 26.907 27.740 0.002 0.000 2.665 268 C HN 0.622 nan 8.230 nan 0.000 0.614 269 Q N 4.467 124.302 119.800 0.059 0.000 2.314 269 Q HA 0.453 4.792 4.340 -0.001 0.000 0.257 269 Q C -0.808 175.256 176.000 0.107 0.000 0.975 269 Q CA -0.268 55.574 55.803 0.065 0.000 0.933 269 Q CB 0.635 29.411 28.738 0.064 0.000 1.195 269 Q HN 0.803 nan 8.270 nan 0.000 0.426 270 M N 4.670 124.320 119.600 0.084 0.000 2.108 270 M HA 0.380 4.859 4.480 -0.001 0.000 0.354 270 M C -1.348 174.977 176.300 0.041 0.000 1.229 270 M CA 0.044 55.422 55.300 0.131 0.000 1.081 270 M CB 1.134 33.777 32.600 0.073 0.000 1.606 270 M HN 0.543 nan 8.290 nan 0.000 0.467 271 L N 5.216 126.446 121.223 0.011 0.000 2.404 271 L HA 0.627 4.966 4.340 -0.001 0.000 0.272 271 L C -1.181 175.511 176.870 -0.296 0.000 0.980 271 L CA -0.452 54.307 54.840 -0.135 0.000 0.836 271 L CB 1.504 43.582 42.059 0.031 0.000 1.238 271 L HN 0.596 nan 8.230 nan 0.000 0.408 272 L N 3.121 124.065 121.223 -0.466 0.000 2.346 272 L HA 0.713 5.052 4.340 -0.001 0.000 0.276 272 L C -1.497 175.006 176.870 -0.613 0.000 1.006 272 L CA -0.177 54.446 54.840 -0.362 0.000 0.817 272 L CB 1.673 43.647 42.059 -0.142 0.000 1.272 272 L HN 0.341 nan 8.230 nan 0.000 0.421 273 F N 2.957 122.943 119.950 0.061 0.000 2.547 273 F HA 0.618 5.145 4.527 -0.001 0.000 0.316 273 F C -0.031 175.816 175.800 0.080 0.000 1.121 273 F CA -0.525 57.552 58.000 0.128 0.000 0.911 273 F CB 2.286 41.360 39.000 0.123 0.000 1.179 273 F HN 0.339 nan 8.300 nan 0.000 0.443 274 S N 0.942 116.781 115.700 0.230 0.000 2.546 274 S HA 0.666 5.136 4.470 -0.001 0.000 0.272 274 S C 0.392 175.003 174.600 0.017 0.000 1.140 274 S CA 0.001 58.164 58.200 -0.061 0.000 0.920 274 S CB 1.552 64.364 63.200 -0.646 0.000 1.083 274 S HN 0.814 nan 8.310 nan 0.000 0.476 275 A N 2.822 125.651 122.820 0.014 0.000 1.902 275 A HA 0.172 4.492 4.320 -0.001 0.000 0.217 275 A C 1.234 178.846 177.584 0.046 0.000 1.181 275 A CA 1.973 54.045 52.037 0.059 0.000 0.623 275 A CB -0.845 18.181 19.000 0.043 0.000 0.818 275 A HN 1.178 nan 8.150 nan 0.000 0.443 276 T N -5.193 109.317 114.554 -0.074 0.000 2.916 276 T HA 0.658 5.007 4.350 -0.001 0.000 0.292 276 T C -0.989 173.590 174.700 -0.201 0.000 1.055 276 T CA -0.630 61.453 62.100 -0.028 0.000 1.009 276 T CB 1.472 70.336 68.868 -0.008 0.000 1.118 276 T HN 0.083 nan 8.240 nan 0.000 0.497 277 F N 1.077 121.074 119.950 0.078 0.000 2.824 277 F HA 0.388 4.915 4.527 -0.001 0.000 0.375 277 F C 0.412 176.267 175.800 0.092 0.000 1.190 277 F CA -0.712 57.355 58.000 0.112 0.000 1.180 277 F CB 1.284 40.338 39.000 0.090 0.000 1.477 277 F HN 0.639 nan 8.300 nan 0.000 0.542 278 E N 1.241 121.570 120.200 0.215 0.000 2.280 278 E HA 0.117 4.466 4.350 -0.001 0.000 0.264 278 E C 0.172 176.917 176.600 0.242 0.000 1.064 278 E CA -0.666 55.838 56.400 0.173 0.000 0.900 278 E CB 1.052 30.814 29.700 0.102 0.000 1.123 278 E HN 0.360 nan 8.360 nan 0.000 0.418 279 D N 0.990 121.508 120.400 0.195 0.000 2.160 279 D HA -0.231 4.409 4.640 -0.001 0.000 0.189 279 D C 2.006 178.460 176.300 0.257 0.000 1.003 279 D CA 2.301 56.441 54.000 0.233 0.000 0.846 279 D CB -0.509 40.383 40.800 0.154 0.000 0.949 279 D HN 0.435 nan 8.370 nan 0.000 0.446 280 S N 0.472 116.280 115.700 0.180 0.000 2.369 280 S HA -0.204 4.266 4.470 -0.001 0.000 0.225 280 S C 2.381 177.119 174.600 0.230 0.000 1.043 280 S CA 1.782 60.077 58.200 0.158 0.000 1.074 280 S CB -1.031 62.224 63.200 0.092 0.000 0.962 280 S HN 0.154 nan 8.310 nan 0.000 0.433 281 V N 1.172 121.235 119.914 0.247 0.000 2.287 281 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 281 V C 2.217 178.602 176.094 0.486 0.000 1.053 281 V CA 2.074 64.563 62.300 0.314 0.000 1.027 281 V CB -1.110 30.799 31.823 0.142 0.000 0.646 281 V HN 0.735 nan 8.190 nan 0.000 0.447 282 W N 1.204 122.715 121.300 0.351 0.000 2.381 282 W HA -0.161 4.499 4.660 -0.000 0.000 0.301 282 W C 2.344 178.967 176.519 0.172 0.000 1.205 282 W CA 1.645 59.183 57.345 0.322 0.000 1.285 282 W CB -0.099 29.495 29.460 0.224 0.000 1.133 282 W HN 0.239 nan 8.180 nan 0.000 0.521 283 K N -0.203 120.250 120.400 0.087 0.000 2.063 283 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 283 K C 1.981 178.566 176.600 -0.025 0.000 1.048 283 K CA 1.988 58.248 56.287 -0.046 0.000 0.928 283 K CB -0.991 31.558 32.500 0.082 0.000 0.713 283 K HN 0.079 nan 8.250 nan 0.000 0.442 284 F N 2.036 121.967 119.950 -0.031 0.000 2.046 284 F HA -0.233 4.294 4.527 -0.001 0.000 0.297 284 F C 2.229 177.996 175.800 -0.056 0.000 1.123 284 F CA 1.492 59.479 58.000 -0.022 0.000 1.199 284 F CB -0.867 38.148 39.000 0.025 0.000 0.972 284 F HN -0.003 nan 8.300 nan 0.000 0.474 285 A N 0.042 122.638 122.820 -0.373 0.000 1.917 285 A HA -0.303 4.017 4.320 -0.001 0.000 0.219 285 A C 2.176 179.461 177.584 -0.499 0.000 1.182 285 A CA 2.145 53.898 52.037 -0.473 0.000 0.633 285 A CB -1.095 17.893 19.000 -0.020 0.000 0.819 285 A HN 0.667 nan 8.150 nan 0.000 0.448 286 Q N -0.996 118.466 119.800 -0.563 0.000 2.167 286 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 286 Q C 2.159 177.961 176.000 -0.330 0.000 0.970 286 Q CA 1.644 57.136 55.803 -0.518 0.000 0.855 286 Q CB -0.125 28.234 28.738 -0.633 0.000 0.911 286 Q HN 0.742 nan 8.270 nan 0.000 0.438 287 K N 0.049 120.279 120.400 -0.282 0.000 2.148 287 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 287 K C 1.649 178.129 176.600 -0.200 0.000 1.050 287 K CA 0.973 57.152 56.287 -0.182 0.000 0.942 287 K CB 0.283 32.736 32.500 -0.079 0.000 0.724 287 K HN 0.045 nan 8.250 nan 0.000 0.446 288 V N 0.532 120.256 119.914 -0.317 0.000 2.649 288 V HA -0.020 4.100 4.120 -0.001 0.000 0.248 288 V C 0.570 176.553 176.094 -0.185 0.000 1.054 288 V CA 0.622 62.759 62.300 -0.272 0.000 1.073 288 V CB 0.949 32.501 31.823 -0.451 0.000 0.699 288 V HN -0.004 nan 8.190 nan 0.000 0.463 289 V N 2.463 122.253 119.914 -0.207 0.000 2.340 289 V HA 0.384 4.504 4.120 -0.001 0.000 0.277 289 V C -2.591 173.415 176.094 -0.147 0.000 1.017 289 V CA -1.751 60.461 62.300 -0.147 0.000 0.820 289 V CB 1.031 32.763 31.823 -0.151 0.000 1.028 289 V HN 0.282 nan 8.190 nan 0.000 0.436 290 P HA 0.216 nan 4.420 nan 0.000 0.272 290 P C 0.034 177.286 177.300 -0.080 0.000 1.230 290 P CA 0.024 63.065 63.100 -0.098 0.000 0.788 290 P CB 0.341 31.994 31.700 -0.078 0.000 0.949 291 D N -1.382 118.976 120.400 -0.070 0.000 2.692 291 D HA -0.135 4.505 4.640 -0.001 0.000 0.233 291 D C -1.904 174.369 176.300 -0.044 0.000 1.172 291 D CA 0.595 54.565 54.000 -0.049 0.000 0.636 291 D CB -1.225 39.552 40.800 -0.038 0.000 1.028 291 D HN 0.334 nan 8.370 nan 0.000 0.419 292 P HA 0.158 nan 4.420 nan 0.000 0.278 292 P C 0.110 177.396 177.300 -0.022 0.000 1.258 292 P CA -0.448 62.623 63.100 -0.048 0.000 0.811 292 P CB 0.938 32.595 31.700 -0.072 0.000 1.063 293 N N 0.065 118.752 118.700 -0.021 0.000 2.455 293 N HA 0.259 4.998 4.740 -0.001 0.000 0.280 293 N C -0.777 174.727 175.510 -0.008 0.000 1.055 293 N CA -0.273 52.771 53.050 -0.009 0.000 0.961 293 N CB 1.121 39.604 38.487 -0.006 0.000 1.121 293 N HN 0.135 nan 8.380 nan 0.000 0.476 294 V N 4.288 124.204 119.914 0.003 0.000 2.384 294 V HA 0.528 4.648 4.120 -0.001 0.000 0.287 294 V C 0.389 176.465 176.094 -0.030 0.000 1.020 294 V CA -0.749 61.545 62.300 -0.009 0.000 0.850 294 V CB 1.038 32.871 31.823 0.016 0.000 0.987 294 V HN 0.518 nan 8.190 nan 0.000 0.436 295 I N 1.909 122.462 120.570 -0.029 0.000 2.769 295 I HA 0.812 4.982 4.170 -0.001 0.000 0.298 295 I C -0.992 175.129 176.117 0.005 0.000 1.128 295 I CA -0.910 60.388 61.300 -0.003 0.000 1.031 295 I CB 2.351 40.374 38.000 0.038 0.000 1.235 295 I HN 0.614 nan 8.210 nan 0.000 0.423 296 K N 5.689 126.097 120.400 0.013 0.000 2.513 296 K HA 0.616 4.936 4.320 -0.001 0.000 0.251 296 K C -2.051 174.581 176.600 0.054 0.000 0.939 296 K CA -0.690 55.621 56.287 0.039 0.000 0.793 296 K CB 2.377 34.873 32.500 -0.007 0.000 1.241 296 K HN 0.831 nan 8.250 nan 0.000 0.431 297 L N 5.204 126.475 121.223 0.081 0.000 2.334 297 L HA 0.375 4.715 4.340 -0.001 0.000 0.277 297 L C -0.189 176.715 176.870 0.057 0.000 1.075 297 L CA -0.377 54.505 54.840 0.070 0.000 0.804 297 L CB 1.351 43.461 42.059 0.086 0.000 1.174 297 L HN 0.955 nan 8.230 nan 0.000 0.438 298 K N 0.000 120.425 120.400 0.041 0.000 2.780 298 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 298 K CA 0.000 56.306 56.287 0.032 0.000 0.838 298 K CB 0.000 32.521 32.500 0.035 0.000 1.064 298 K HN 0.000 nan 8.250 nan 0.000 0.543