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 2hak_1_G DATA FIRST_RESID 48 DATA SEQUENCE PHIGNYRLQK TIGKGNFAKV KLARHVLTGR EVAVKIIDKT QLNPTSLQKL DATA SEQUENCE FREVRIMKIL NHPNIVKLFE VIETEKTLYL VMEYASGGEV FDYLVAHGRM DATA SEQUENCE KEKEARAKFR QIVSAVQYCH QKYIVHRDLK AENLLLDGDM NIKIADFGFS DATA SEQUENCE NEFTVXXXXX XXXXSPPYAA PXXXXXXXXX GPEVDVWSLG VILYTLVSGS DATA SEQUENCE LPFDGQNLKE LRERVLRGKY RIPFYMSTDC ENLLKKLLVL NPXXRGSLEQ DATA SEQUENCE IMKDRWMNVG HEEEELKPYT EPDPDFNDTK RIDIMVTMGF ARDEINDALI DATA SEQUENCE NQKYDEVMAT YILLGRK 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 48 P HA 0.000 nan 4.420 nan 0.000 0.216 48 P C 0.000 177.260 177.300 -0.066 0.000 1.155 48 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 48 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 49 H N 1.102 120.181 119.070 0.015 0.000 2.670 49 H HA 0.649 5.205 4.556 -0.000 0.000 0.361 49 H C -0.813 174.514 175.328 -0.002 0.000 1.169 49 H CA -0.773 55.283 56.048 0.013 0.000 1.198 49 H CB 3.272 33.030 29.762 -0.008 0.000 1.700 49 H HN 0.211 nan 8.280 nan 0.000 0.542 50 I N 1.453 122.110 120.570 0.145 0.000 2.497 50 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 50 I C 0.721 176.899 176.117 0.101 0.000 1.060 50 I CA 0.612 61.909 61.300 -0.006 0.000 1.071 50 I CB 0.446 38.274 38.000 -0.286 0.000 1.216 50 I HN 0.947 nan 8.210 nan 0.000 0.442 51 G N 7.129 115.950 108.800 0.034 0.000 2.634 51 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.309 51 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.309 51 G C 0.578 175.471 174.900 -0.012 0.000 1.265 51 G CA 0.591 45.714 45.100 0.039 0.000 0.998 51 G HN 0.686 nan 8.290 nan 0.000 0.551 52 N N 1.038 119.630 118.700 -0.181 0.000 2.413 52 N HA 0.173 4.912 4.740 -0.000 0.000 0.207 52 N C -0.606 174.594 175.510 -0.518 0.000 1.206 52 N CA 0.554 53.361 53.050 -0.405 0.000 0.832 52 N CB -0.084 38.095 38.487 -0.513 0.000 1.037 52 N HN 0.461 nan 8.380 nan 0.000 0.467 53 Y N 0.230 120.621 120.300 0.151 0.000 2.376 53 Y HA 0.302 4.852 4.550 -0.000 0.000 0.326 53 Y C 0.604 176.523 175.900 0.031 0.000 0.970 53 Y CA -0.939 57.228 58.100 0.112 0.000 1.248 53 Y CB 1.225 39.740 38.460 0.092 0.000 1.117 53 Y HN -0.236 nan 8.280 nan 0.000 0.476 54 R N 4.870 125.375 120.500 0.007 0.000 2.288 54 R HA 0.285 4.625 4.340 -0.000 0.000 0.330 54 R C -0.955 175.270 176.300 -0.125 0.000 1.069 54 R CA -0.266 55.615 56.100 -0.365 0.000 0.941 54 R CB 0.156 30.255 30.300 -0.335 0.000 0.998 54 R HN 0.765 nan 8.270 nan 0.000 0.452 55 L N 5.363 126.517 121.223 -0.116 0.000 2.410 55 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 55 L C 0.736 177.570 176.870 -0.060 0.000 1.144 55 L CA 0.090 54.901 54.840 -0.048 0.000 0.863 55 L CB 0.814 42.861 42.059 -0.020 0.000 1.140 55 L HN 0.625 nan 8.230 nan 0.000 0.463 56 Q N 2.655 122.424 119.800 -0.051 0.000 2.915 56 Q HA 0.340 4.680 4.340 -0.000 0.000 0.186 56 Q C -0.489 175.490 176.000 -0.035 0.000 1.106 56 Q CA -1.050 54.724 55.803 -0.049 0.000 0.700 56 Q CB 0.310 29.013 28.738 -0.058 0.000 4.029 56 Q HN 0.374 nan 8.270 nan 0.000 0.362 57 K N 1.253 121.635 120.400 -0.030 0.000 2.558 57 K HA -0.110 4.210 4.320 -0.000 0.000 0.269 57 K C -0.550 176.042 176.600 -0.014 0.000 0.999 57 K CA 0.407 56.683 56.287 -0.018 0.000 1.103 57 K CB -0.552 31.939 32.500 -0.015 0.000 0.800 57 K HN 0.300 nan 8.250 nan 0.000 0.475 58 T N 2.605 117.159 114.554 0.001 0.000 2.916 58 T HA 0.161 4.510 4.350 -0.000 0.000 0.303 58 T C 1.569 176.280 174.700 0.019 0.000 1.025 58 T CA -0.241 61.865 62.100 0.010 0.000 1.142 58 T CB 0.230 69.107 68.868 0.015 0.000 0.947 58 T HN 0.635 nan 8.240 nan 0.000 0.544 59 I N 0.525 121.112 120.570 0.029 0.000 3.565 59 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 59 I C 1.111 177.262 176.117 0.056 0.000 1.193 59 I CA -0.371 60.962 61.300 0.055 0.000 1.402 59 I CB 0.218 38.273 38.000 0.092 0.000 1.284 59 I HN 0.563 nan 8.210 nan 0.000 0.454 60 G N 2.359 111.188 108.800 0.049 0.000 2.487 60 G HA2 0.518 4.478 3.960 -0.000 0.000 0.314 60 G HA3 0.518 4.478 3.960 -0.000 0.000 0.314 60 G C -1.295 173.627 174.900 0.038 0.000 1.267 60 G CA -0.411 44.718 45.100 0.049 0.000 0.937 60 G HN 0.040 nan 8.290 nan 0.000 0.481 61 K N 1.587 122.007 120.400 0.032 0.000 2.376 61 K HA 0.669 4.989 4.320 -0.000 0.000 0.257 61 K C -0.200 176.410 176.600 0.016 0.000 0.939 61 K CA -0.579 55.719 56.287 0.018 0.000 0.809 61 K CB 1.987 34.492 32.500 0.008 0.000 1.121 61 K HN 0.640 nan 8.250 nan 0.000 0.425 62 G N 1.736 110.542 108.800 0.009 0.000 2.680 62 G HA2 0.106 4.066 3.960 -0.000 0.000 0.290 62 G HA3 0.106 4.066 3.960 -0.000 0.000 0.290 62 G C 0.219 175.065 174.900 -0.090 0.000 1.355 62 G CA -0.537 44.563 45.100 -0.001 0.000 0.903 62 G HN 0.552 nan 8.290 nan 0.000 0.474 63 N N -0.635 117.939 118.700 -0.210 0.000 2.037 63 N HA -0.117 4.623 4.740 -0.000 0.000 0.196 63 N C 1.481 176.598 175.510 -0.655 0.000 1.034 63 N CA 1.700 54.393 53.050 -0.595 0.000 0.861 63 N CB -0.256 37.575 38.487 -1.094 0.000 1.039 63 N HN 0.470 nan 8.380 nan 0.000 0.427 64 F N -1.165 118.809 119.950 0.041 0.000 2.727 64 F HA 0.497 5.024 4.527 -0.000 0.000 0.302 64 F C 0.619 176.474 175.800 0.091 0.000 1.107 64 F CA -0.308 57.735 58.000 0.072 0.000 1.277 64 F CB 0.252 39.309 39.000 0.095 0.000 1.079 64 F HN -0.108 nan 8.300 nan 0.000 0.594 65 A N 0.815 123.771 122.820 0.227 0.000 2.371 65 A HA 0.650 4.970 4.320 -0.000 0.000 0.311 65 A C -0.724 176.905 177.584 0.074 0.000 1.068 65 A CA -0.614 51.514 52.037 0.152 0.000 0.744 65 A CB 1.472 20.598 19.000 0.209 0.000 1.239 65 A HN 0.039 nan 8.150 nan 0.000 0.435 66 K N 1.546 121.967 120.400 0.036 0.000 2.259 66 K HA 0.704 5.024 4.320 -0.000 0.000 0.249 66 K C -1.587 175.027 176.600 0.023 0.000 0.942 66 K CA -0.489 55.815 56.287 0.027 0.000 0.816 66 K CB 2.033 34.544 32.500 0.019 0.000 1.155 66 K HN 0.478 nan 8.250 nan 0.000 0.428 67 V N 3.423 123.355 119.914 0.031 0.000 2.487 67 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 67 V C -0.655 175.454 176.094 0.025 0.000 1.028 67 V CA -0.891 61.426 62.300 0.030 0.000 0.860 67 V CB 1.536 33.385 31.823 0.043 0.000 0.991 67 V HN 0.703 nan 8.190 nan 0.000 0.427 68 K N 3.053 123.462 120.400 0.014 0.000 2.270 68 K HA 0.604 4.923 4.320 -0.000 0.000 0.255 68 K C -1.008 175.565 176.600 -0.044 0.000 0.936 68 K CA -0.947 55.338 56.287 -0.003 0.000 0.809 68 K CB 2.069 34.577 32.500 0.014 0.000 1.131 68 K HN 0.530 nan 8.250 nan 0.000 0.427 69 L N 3.319 124.486 121.223 -0.093 0.000 2.433 69 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 69 L C -0.736 176.063 176.870 -0.119 0.000 1.128 69 L CA 0.581 55.301 54.840 -0.199 0.000 0.875 69 L CB 0.206 42.078 42.059 -0.312 0.000 1.171 69 L HN 0.724 nan 8.230 nan 0.000 0.463 70 A N 5.340 128.114 122.820 -0.077 0.000 2.350 70 A HA 0.864 5.183 4.320 -0.000 0.000 0.318 70 A C -0.715 176.920 177.584 0.086 0.000 1.132 70 A CA -0.868 51.186 52.037 0.027 0.000 0.811 70 A CB 1.095 20.152 19.000 0.095 0.000 1.313 70 A HN 0.717 nan 8.150 nan 0.000 0.454 71 R N 0.664 121.241 120.500 0.128 0.000 2.387 71 R HA 0.305 4.645 4.340 -0.000 0.000 0.314 71 R C -0.638 175.801 176.300 0.232 0.000 0.958 71 R CA -0.298 55.888 56.100 0.144 0.000 0.846 71 R CB 0.517 30.848 30.300 0.053 0.000 1.147 71 R HN 0.879 nan 8.270 nan 0.000 0.447 72 H N 5.628 124.786 119.070 0.147 0.000 2.944 72 H HA 0.061 4.617 4.556 -0.000 0.000 0.278 72 H C 1.018 176.299 175.328 -0.079 0.000 1.083 72 H CA 0.304 56.313 56.048 -0.065 0.000 1.479 72 H CB 1.260 31.002 29.762 -0.032 0.000 1.486 72 H HN 0.645 nan 8.280 nan 0.000 0.493 73 V N 4.550 124.244 119.914 -0.365 0.000 2.515 73 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 73 V C 2.203 178.150 176.094 -0.246 0.000 1.058 73 V CA 1.098 63.275 62.300 -0.206 0.000 1.064 73 V CB -0.612 31.154 31.823 -0.096 0.000 0.675 73 V HN 0.697 nan 8.190 nan 0.000 0.461 74 L N 1.659 122.603 121.223 -0.465 0.000 2.013 74 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 74 L C 2.738 179.586 176.870 -0.038 0.000 1.073 74 L CA 2.505 57.199 54.840 -0.245 0.000 0.753 74 L CB -1.351 40.568 42.059 -0.234 0.000 0.890 74 L HN 0.695 nan 8.230 nan 0.000 0.432 75 T N -5.409 109.192 114.554 0.080 0.000 2.975 75 T HA 0.308 4.658 4.350 -0.000 0.000 0.257 75 T C 1.423 176.171 174.700 0.080 0.000 1.003 75 T CA 0.478 62.655 62.100 0.129 0.000 0.932 75 T CB 0.967 69.953 68.868 0.196 0.000 1.087 75 T HN 0.427 nan 8.240 nan 0.000 0.512 76 G N 1.976 110.821 108.800 0.075 0.000 2.168 76 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 76 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 76 G C 0.150 175.095 174.900 0.076 0.000 0.977 76 G CA 0.053 45.188 45.100 0.058 0.000 0.659 76 G HN 0.667 nan 8.290 nan 0.000 0.533 77 R N 1.123 121.679 120.500 0.093 0.000 2.590 77 R HA 0.438 4.777 4.340 -0.000 0.000 0.274 77 R C 0.571 176.944 176.300 0.121 0.000 1.061 77 R CA -0.006 56.137 56.100 0.072 0.000 1.081 77 R CB 0.391 30.678 30.300 -0.022 0.000 0.984 77 R HN 0.319 nan 8.270 nan 0.000 0.448 78 E N 2.023 122.296 120.200 0.123 0.000 2.283 78 E HA 0.284 4.634 4.350 -0.000 0.000 0.278 78 E C -0.321 176.385 176.600 0.176 0.000 1.027 78 E CA -0.321 56.143 56.400 0.106 0.000 0.843 78 E CB 1.268 31.011 29.700 0.073 0.000 1.062 78 E HN 0.377 nan 8.360 nan 0.000 0.401 79 V N -1.681 118.307 119.914 0.124 0.000 3.159 79 V HA 0.894 5.014 4.120 -0.000 0.000 0.308 79 V C -0.743 175.383 176.094 0.054 0.000 1.190 79 V CA -1.226 61.202 62.300 0.214 0.000 1.037 79 V CB 1.845 33.827 31.823 0.264 0.000 1.060 79 V HN 0.636 nan 8.190 nan 0.000 0.437 80 A N 1.387 124.265 122.820 0.097 0.000 2.317 80 A HA 0.870 5.190 4.320 -0.000 0.000 0.327 80 A C -0.626 176.944 177.584 -0.023 0.000 1.178 80 A CA -0.653 51.406 52.037 0.036 0.000 0.817 80 A CB 1.370 20.441 19.000 0.118 0.000 1.189 80 A HN 1.538 nan 8.150 nan 0.000 0.489 81 V N 3.220 123.111 119.914 -0.038 0.000 2.376 81 V HA 0.319 4.439 4.120 -0.000 0.000 0.287 81 V C 0.049 176.143 176.094 0.001 0.000 1.015 81 V CA -0.709 61.565 62.300 -0.043 0.000 0.834 81 V CB 1.375 33.174 31.823 -0.040 0.000 1.001 81 V HN 0.878 nan 8.190 nan 0.000 0.428 82 K N 4.636 125.025 120.400 -0.018 0.000 2.262 82 K HA 0.559 4.879 4.320 -0.000 0.000 0.282 82 K C -0.849 175.705 176.600 -0.077 0.000 1.066 82 K CA -0.478 55.787 56.287 -0.037 0.000 0.901 82 K CB 0.936 33.396 32.500 -0.066 0.000 1.089 82 K HN 0.586 nan 8.250 nan 0.000 0.476 83 I N 5.666 126.185 120.570 -0.085 0.000 2.304 83 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 83 I C -0.284 175.708 176.117 -0.207 0.000 1.018 83 I CA -0.548 60.618 61.300 -0.224 0.000 1.260 83 I CB 0.810 38.724 38.000 -0.142 0.000 1.390 83 I HN 0.363 nan 8.210 nan 0.000 0.475 84 I N 5.979 126.371 120.570 -0.297 0.000 2.321 84 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 84 I C 0.221 176.232 176.117 -0.177 0.000 0.998 84 I CA -0.165 61.012 61.300 -0.205 0.000 1.227 84 I CB 1.086 38.896 38.000 -0.317 0.000 1.368 84 I HN 0.414 nan 8.210 nan 0.000 0.466 85 D N 6.420 126.785 120.400 -0.057 0.000 2.508 85 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 85 D C 1.043 177.351 176.300 0.013 0.000 1.171 85 D CA 0.126 54.110 54.000 -0.027 0.000 1.006 85 D CB 0.442 41.257 40.800 0.025 0.000 1.073 85 D HN 0.374 nan 8.370 nan 0.000 0.513 86 K N 0.846 121.237 120.400 -0.016 0.000 2.442 86 K HA -0.111 4.208 4.320 -0.000 0.000 0.199 86 K C 1.570 178.196 176.600 0.043 0.000 1.044 86 K CA 0.909 57.208 56.287 0.020 0.000 0.941 86 K CB 0.168 32.684 32.500 0.026 0.000 0.759 86 K HN 0.487 nan 8.250 nan 0.000 0.472 87 T N 1.176 115.755 114.554 0.042 0.000 2.413 87 T HA -0.332 4.018 4.350 -0.000 0.000 0.244 87 T C 1.717 176.450 174.700 0.055 0.000 1.300 87 T CA 1.791 63.918 62.100 0.046 0.000 1.251 87 T CB -0.737 68.159 68.868 0.047 0.000 0.865 87 T HN 0.411 nan 8.240 nan 0.000 0.395 88 Q N 1.451 121.296 119.800 0.075 0.000 2.561 88 Q HA 0.050 4.390 4.340 -0.000 0.000 0.217 88 Q C 0.503 176.539 176.000 0.061 0.000 0.980 88 Q CA 0.438 56.291 55.803 0.085 0.000 0.927 88 Q CB -0.568 28.247 28.738 0.129 0.000 0.980 88 Q HN 0.374 nan 8.270 nan 0.000 0.525 89 L N 2.127 123.376 121.223 0.044 0.000 2.472 89 L HA 0.191 4.530 4.340 -0.000 0.000 0.260 89 L C 0.159 177.028 176.870 -0.001 0.000 1.209 89 L CA 0.013 54.857 54.840 0.005 0.000 0.817 89 L CB 0.335 42.416 42.059 0.038 0.000 1.106 89 L HN 0.528 nan 8.230 nan 0.000 0.479 90 N N 0.386 119.072 118.700 -0.025 0.000 2.319 90 N HA 0.396 5.136 4.740 -0.000 0.000 0.305 90 N C -2.332 173.175 175.510 -0.005 0.000 1.103 90 N CA -1.761 51.278 53.050 -0.018 0.000 0.815 90 N CB 1.249 39.714 38.487 -0.037 0.000 1.288 90 N HN 0.100 nan 8.380 nan 0.000 0.493 91 P HA -0.203 nan 4.420 nan 0.000 0.218 91 P C 0.663 177.966 177.300 0.004 0.000 1.147 91 P CA 1.603 64.704 63.100 0.002 0.000 0.827 91 P CB 0.253 31.948 31.700 -0.008 0.000 0.778 92 T N -3.535 111.015 114.554 -0.007 0.000 2.969 92 T HA 0.120 4.469 4.350 -0.000 0.000 0.250 92 T C 1.750 176.436 174.700 -0.023 0.000 1.021 92 T CA 0.288 62.380 62.100 -0.013 0.000 1.003 92 T CB -0.507 68.346 68.868 -0.025 0.000 1.040 92 T HN -0.121 nan 8.240 nan 0.000 0.492 93 S N 0.489 116.161 115.700 -0.046 0.000 2.547 93 S HA 0.209 4.679 4.470 -0.000 0.000 0.235 93 S C 1.487 176.102 174.600 0.024 0.000 0.980 93 S CA 0.475 58.624 58.200 -0.085 0.000 0.941 93 S CB -0.203 62.894 63.200 -0.171 0.000 0.763 93 S HN 0.477 nan 8.310 nan 0.000 0.532 94 L N -0.140 121.126 121.223 0.071 0.000 2.609 94 L HA 0.202 4.542 4.340 -0.000 0.000 0.230 94 L C 2.774 179.773 176.870 0.215 0.000 1.087 94 L CA 0.828 55.766 54.840 0.164 0.000 0.874 94 L CB -0.401 41.747 42.059 0.149 0.000 1.114 94 L HN 0.360 nan 8.230 nan 0.000 0.488 95 Q N 0.480 120.347 119.800 0.112 0.000 2.079 95 Q HA -0.264 4.076 4.340 -0.000 0.000 0.200 95 Q C 2.032 178.085 176.000 0.088 0.000 0.974 95 Q CA 2.014 57.869 55.803 0.087 0.000 0.840 95 Q CB -0.494 28.257 28.738 0.023 0.000 0.898 95 Q HN 0.362 nan 8.270 nan 0.000 0.430 96 K N 0.192 120.631 120.400 0.064 0.000 1.980 96 K HA -0.167 4.153 4.320 -0.000 0.000 0.223 96 K C 1.929 178.568 176.600 0.065 0.000 1.052 96 K CA 1.823 58.143 56.287 0.055 0.000 0.974 96 K CB -0.854 31.685 32.500 0.065 0.000 0.734 96 K HN 0.418 nan 8.250 nan 0.000 0.447 97 L N -0.219 121.098 121.223 0.157 0.000 2.151 97 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 97 L C 1.873 178.522 176.870 -0.369 0.000 1.084 97 L CA 1.866 56.574 54.840 -0.219 0.000 0.764 97 L CB -0.348 41.471 42.059 -0.400 0.000 0.891 97 L HN 0.343 nan 8.230 nan 0.000 0.435 98 F N -1.629 118.239 119.950 -0.137 0.000 2.714 98 F HA 0.175 4.701 4.527 -0.000 0.000 0.294 98 F C 2.517 178.226 175.800 -0.151 0.000 1.120 98 F CA 0.795 58.708 58.000 -0.144 0.000 1.398 98 F CB -0.533 38.408 39.000 -0.099 0.000 1.120 98 F HN -0.005 nan 8.300 nan 0.000 0.589 99 R N 0.722 121.222 120.500 -0.001 0.000 2.062 99 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 99 R C 1.879 178.033 176.300 -0.243 0.000 1.136 99 R CA 1.895 57.944 56.100 -0.086 0.000 0.948 99 R CB -1.456 28.798 30.300 -0.078 0.000 0.845 99 R HN 0.356 nan 8.270 nan 0.000 0.430 100 E N 0.188 120.145 120.200 -0.406 0.000 2.055 100 E HA -0.216 4.134 4.350 -0.000 0.000 0.209 100 E C 2.166 178.500 176.600 -0.443 0.000 1.036 100 E CA 2.020 57.989 56.400 -0.717 0.000 0.849 100 E CB -0.488 28.796 29.700 -0.694 0.000 0.767 100 E HN 0.310 nan 8.360 nan 0.000 0.461 101 V N 0.905 120.610 119.914 -0.349 0.000 2.282 101 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 101 V C 2.780 178.755 176.094 -0.198 0.000 1.057 101 V CA 2.746 64.879 62.300 -0.279 0.000 1.032 101 V CB -1.222 30.410 31.823 -0.318 0.000 0.645 101 V HN 0.425 nan 8.190 nan 0.000 0.447 102 R N -0.198 120.226 120.500 -0.127 0.000 2.117 102 R HA -0.166 4.173 4.340 -0.000 0.000 0.243 102 R C 2.040 178.291 176.300 -0.081 0.000 1.143 102 R CA 2.294 58.353 56.100 -0.068 0.000 0.968 102 R CB -1.245 29.042 30.300 -0.022 0.000 0.863 102 R HN 0.656 nan 8.270 nan 0.000 0.444 103 I N -0.034 120.449 120.570 -0.146 0.000 2.193 103 I HA -0.217 3.952 4.170 -0.000 0.000 0.240 103 I C 2.796 178.872 176.117 -0.068 0.000 1.084 103 I CA 1.666 62.874 61.300 -0.153 0.000 1.365 103 I CB -0.331 37.470 38.000 -0.331 0.000 1.064 103 I HN 0.277 nan 8.210 nan 0.000 0.410 104 M N 0.417 119.983 119.600 -0.058 0.000 2.260 104 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 104 M C 2.111 178.374 176.300 -0.061 0.000 1.066 104 M CA 1.701 56.985 55.300 -0.026 0.000 1.082 104 M CB -0.466 32.094 32.600 -0.066 0.000 1.388 104 M HN 0.144 nan 8.290 nan 0.000 0.419 105 K N 0.481 120.814 120.400 -0.111 0.000 2.148 105 K HA -0.097 4.222 4.320 -0.000 0.000 0.204 105 K C 1.678 178.359 176.600 0.135 0.000 1.050 105 K CA 1.248 57.488 56.287 -0.079 0.000 0.942 105 K CB -0.189 32.229 32.500 -0.137 0.000 0.724 105 K HN 0.458 nan 8.250 nan 0.000 0.446 106 I N 0.598 121.237 120.570 0.115 0.000 2.585 106 I HA -0.063 4.107 4.170 -0.000 0.000 0.254 106 I C 0.768 177.034 176.117 0.250 0.000 1.129 106 I CA 0.122 61.532 61.300 0.183 0.000 1.455 106 I CB -0.302 37.797 38.000 0.166 0.000 1.111 106 I HN -0.102 nan 8.210 nan 0.000 0.433 107 L N 3.432 124.792 121.223 0.228 0.000 2.584 107 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 107 L C -0.132 176.852 176.870 0.189 0.000 1.195 107 L CA 0.468 55.471 54.840 0.272 0.000 0.920 107 L CB -0.560 41.594 42.059 0.158 0.000 1.173 107 L HN 0.310 nan 8.230 nan 0.000 0.489 108 N N 2.939 121.768 118.700 0.216 0.000 2.707 108 N HA 0.233 4.972 4.740 -0.000 0.000 0.249 108 N C -1.205 174.350 175.510 0.074 0.000 1.299 108 N CA -0.475 52.675 53.050 0.167 0.000 0.769 108 N CB 0.509 39.157 38.487 0.268 0.000 1.236 108 N HN 0.639 nan 8.380 nan 0.000 0.524 109 H N 1.566 120.452 119.070 -0.306 0.000 2.679 109 H HA 0.396 4.952 4.556 -0.000 0.000 0.360 109 H C -1.741 173.387 175.328 -0.332 0.000 1.105 109 H CA -2.398 53.350 56.048 -0.498 0.000 1.196 109 H CB 2.153 31.390 29.762 -0.875 0.000 1.636 109 H HN 0.175 nan 8.280 nan 0.000 0.531 110 P HA -0.138 nan 4.420 nan 0.000 0.221 110 P C -0.250 176.887 177.300 -0.272 0.000 1.141 110 P CA 1.293 64.352 63.100 -0.069 0.000 0.794 110 P CB 0.173 31.846 31.700 -0.045 0.000 0.764 111 N N -1.356 116.939 118.700 -0.675 0.000 2.238 111 N HA 0.189 4.929 4.740 -0.000 0.000 0.235 111 N C 0.014 175.177 175.510 -0.577 0.000 1.209 111 N CA -0.151 52.491 53.050 -0.681 0.000 0.879 111 N CB 0.579 38.596 38.487 -0.782 0.000 1.136 111 N HN 0.093 nan 8.380 nan 0.000 0.517 112 I N 0.718 121.021 120.570 -0.444 0.000 2.693 112 I HA 0.321 4.491 4.170 -0.000 0.000 0.303 112 I C 0.330 176.330 176.117 -0.194 0.000 1.025 112 I CA -1.391 59.746 61.300 -0.271 0.000 1.086 112 I CB 1.884 39.755 38.000 -0.216 0.000 1.268 112 I HN -0.220 nan 8.210 nan 0.000 0.440 113 V N 1.949 121.763 119.914 -0.168 0.000 2.370 113 V HA 0.227 4.347 4.120 -0.000 0.000 0.257 113 V C 0.618 176.584 176.094 -0.214 0.000 1.064 113 V CA -0.663 61.527 62.300 -0.182 0.000 0.975 113 V CB -0.105 31.619 31.823 -0.166 0.000 1.067 113 V HN 0.623 nan 8.190 nan 0.000 0.485 114 K N 3.777 124.034 120.400 -0.238 0.000 2.511 114 K HA -0.005 4.314 4.320 -0.000 0.000 0.277 114 K C -0.036 176.290 176.600 -0.457 0.000 1.025 114 K CA 0.111 56.246 56.287 -0.254 0.000 1.112 114 K CB 0.461 32.876 32.500 -0.142 0.000 0.859 114 K HN 0.798 nan 8.250 nan 0.000 0.485 115 L N 3.870 124.974 121.223 -0.198 0.000 2.485 115 L HA -0.059 4.281 4.340 -0.000 0.000 0.275 115 L C 0.571 177.476 176.870 0.057 0.000 1.207 115 L CA 1.021 55.776 54.840 -0.142 0.000 0.855 115 L CB 0.112 42.092 42.059 -0.133 0.000 1.114 115 L HN 0.534 nan 8.230 nan 0.000 0.485 116 F N 0.967 121.025 119.950 0.180 0.000 2.640 116 F HA 0.378 4.905 4.527 -0.000 0.000 0.285 116 F C 0.655 176.609 175.800 0.257 0.000 1.031 116 F CA -0.248 57.866 58.000 0.190 0.000 1.240 116 F CB 0.107 39.162 39.000 0.092 0.000 1.011 116 F HN 0.501 nan 8.300 nan 0.000 0.656 117 E N -0.137 120.312 120.200 0.414 0.000 2.366 117 E HA 0.547 4.897 4.350 -0.000 0.000 0.278 117 E C -1.785 174.937 176.600 0.203 0.000 0.923 117 E CA -0.484 56.123 56.400 0.346 0.000 0.761 117 E CB 3.049 32.958 29.700 0.347 0.000 1.231 117 E HN -0.259 nan 8.360 nan 0.000 0.443 118 V N 4.556 124.593 119.914 0.204 0.000 2.409 118 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 118 V C -0.361 175.833 176.094 0.167 0.000 1.020 118 V CA -0.506 61.867 62.300 0.120 0.000 0.848 118 V CB 1.241 33.111 31.823 0.079 0.000 0.990 118 V HN 0.531 nan 8.190 nan 0.000 0.430 119 I N 4.266 124.953 120.570 0.194 0.000 2.378 119 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 119 I C -0.055 176.243 176.117 0.301 0.000 0.992 119 I CA -0.219 61.212 61.300 0.218 0.000 1.154 119 I CB 1.722 39.803 38.000 0.134 0.000 1.315 119 I HN 0.606 nan 8.210 nan 0.000 0.448 120 E N 5.192 125.527 120.200 0.225 0.000 2.255 120 E HA 0.323 4.673 4.350 -0.000 0.000 0.256 120 E C -0.561 176.143 176.600 0.174 0.000 0.887 120 E CA -0.456 56.058 56.400 0.191 0.000 0.782 120 E CB 1.394 31.192 29.700 0.163 0.000 1.214 120 E HN 0.726 nan 8.360 nan 0.000 0.417 121 T N 0.433 115.098 114.554 0.186 0.000 2.888 121 T HA 0.304 4.654 4.350 -0.000 0.000 0.283 121 T C 0.964 175.726 174.700 0.103 0.000 1.013 121 T CA -0.237 61.947 62.100 0.139 0.000 0.938 121 T CB 1.202 70.165 68.868 0.158 0.000 1.298 121 T HN 0.408 nan 8.240 nan 0.000 0.580 122 E N 0.166 120.415 120.200 0.081 0.000 2.021 122 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 122 E C 2.151 178.785 176.600 0.057 0.000 0.980 122 E CA 1.097 57.537 56.400 0.067 0.000 0.803 122 E CB -0.148 29.582 29.700 0.051 0.000 0.766 122 E HN 0.825 nan 8.360 nan 0.000 0.449 123 K N 0.227 120.659 120.400 0.054 0.000 2.144 123 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 123 K C 0.598 177.205 176.600 0.010 0.000 1.047 123 K CA 1.756 58.067 56.287 0.040 0.000 0.927 123 K CB -0.102 32.427 32.500 0.049 0.000 0.716 123 K HN 0.041 nan 8.250 nan 0.000 0.454 124 T N -0.676 113.880 114.554 0.003 0.000 3.041 124 T HA 0.436 4.786 4.350 -0.000 0.000 0.321 124 T C -2.017 172.581 174.700 -0.171 0.000 1.184 124 T CA -1.005 61.017 62.100 -0.129 0.000 1.050 124 T CB 1.119 69.854 68.868 -0.222 0.000 1.159 124 T HN 0.250 nan 8.240 nan 0.000 0.469 125 L N 5.241 126.288 121.223 -0.293 0.000 2.307 125 L HA 0.751 5.091 4.340 -0.000 0.000 0.284 125 L C -1.789 174.814 176.870 -0.444 0.000 1.023 125 L CA -0.424 54.267 54.840 -0.248 0.000 0.810 125 L CB 0.816 42.708 42.059 -0.277 0.000 1.231 125 L HN 0.705 nan 8.230 nan 0.000 0.423 126 Y N 5.482 125.742 120.300 -0.066 0.000 2.328 126 Y HA 0.558 5.108 4.550 -0.000 0.000 0.336 126 Y C -0.640 175.205 175.900 -0.093 0.000 0.960 126 Y CA -0.693 57.366 58.100 -0.067 0.000 1.134 126 Y CB 1.386 39.834 38.460 -0.020 0.000 1.166 126 Y HN 0.388 nan 8.280 nan 0.000 0.464 127 L N 4.694 125.911 121.223 -0.010 0.000 2.272 127 L HA 0.596 4.936 4.340 -0.000 0.000 0.289 127 L C -0.734 176.106 176.870 -0.051 0.000 1.032 127 L CA -1.015 53.791 54.840 -0.056 0.000 0.810 127 L CB 1.117 43.097 42.059 -0.131 0.000 1.205 127 L HN 0.326 nan 8.230 nan 0.000 0.422 128 V N 5.176 125.062 119.914 -0.046 0.000 2.350 128 V HA 0.511 4.631 4.120 -0.000 0.000 0.276 128 V C 0.293 176.376 176.094 -0.018 0.000 1.028 128 V CA -0.352 61.896 62.300 -0.087 0.000 0.860 128 V CB 1.136 32.839 31.823 -0.200 0.000 0.990 128 V HN 0.816 nan 8.190 nan 0.000 0.453 129 M N 1.617 121.167 119.600 -0.084 0.000 2.704 129 M HA 0.702 5.182 4.480 -0.000 0.000 0.284 129 M C -0.413 175.705 176.300 -0.304 0.000 1.275 129 M CA -0.935 54.140 55.300 -0.375 0.000 0.811 129 M CB 1.901 34.339 32.600 -0.270 0.000 1.741 129 M HN 0.386 nan 8.290 nan 0.000 0.458 130 E N 0.951 120.768 120.200 -0.640 0.000 2.452 130 E HA 0.002 4.351 4.350 -0.000 0.000 0.261 130 E C -1.870 174.770 176.600 0.067 0.000 0.987 130 E CA 0.126 56.426 56.400 -0.167 0.000 0.926 130 E CB 0.586 30.142 29.700 -0.241 0.000 0.934 130 E HN 0.496 nan 8.360 nan 0.000 0.452 131 Y N 3.026 123.361 120.300 0.058 0.000 2.335 131 Y HA 0.484 5.034 4.550 -0.000 0.000 0.339 131 Y C -0.910 175.001 175.900 0.018 0.000 0.987 131 Y CA -1.286 56.837 58.100 0.040 0.000 1.140 131 Y CB 1.160 39.666 38.460 0.077 0.000 1.173 131 Y HN 0.442 nan 8.280 nan 0.000 0.486 132 A N 4.501 127.066 122.820 -0.425 0.000 2.412 132 A HA 0.398 4.718 4.320 -0.000 0.000 0.334 132 A C 0.828 177.947 177.584 -0.775 0.000 1.419 132 A CA 0.005 51.750 52.037 -0.486 0.000 0.930 132 A CB -0.332 18.518 19.000 -0.249 0.000 1.149 132 A HN 0.960 nan 8.150 nan 0.000 0.515 133 S N 1.877 116.991 115.700 -0.976 0.000 2.474 133 S HA -0.071 4.398 4.470 -0.000 0.000 0.235 133 S C 1.666 176.120 174.600 -0.243 0.000 0.997 133 S CA 1.151 58.927 58.200 -0.707 0.000 0.949 133 S CB -0.253 62.750 63.200 -0.328 0.000 0.766 133 S HN 0.966 nan 8.310 nan 0.000 0.517 134 G N 1.245 109.914 108.800 -0.218 0.000 2.559 134 G HA2 0.396 4.355 3.960 -0.000 0.000 0.216 134 G HA3 0.396 4.355 3.960 -0.000 0.000 0.216 134 G C 0.951 175.840 174.900 -0.018 0.000 1.126 134 G CA 0.146 45.183 45.100 -0.106 0.000 0.778 134 G HN 1.172 nan 8.290 nan 0.000 0.543 135 G N -0.185 108.591 108.800 -0.039 0.000 2.750 135 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.228 135 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.228 135 G C -0.204 174.705 174.900 0.016 0.000 1.367 135 G CA -0.191 44.922 45.100 0.023 0.000 0.871 135 G HN 0.538 nan 8.290 nan 0.000 0.560 136 E N -0.978 119.257 120.200 0.059 0.000 2.392 136 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 136 E C 1.543 178.189 176.600 0.075 0.000 1.108 136 E CA -0.224 56.213 56.400 0.061 0.000 0.916 136 E CB 1.337 31.105 29.700 0.114 0.000 0.989 136 E HN 0.377 nan 8.360 nan 0.000 0.432 137 V N 1.638 121.558 119.914 0.010 0.000 2.295 137 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 137 V C 1.662 177.739 176.094 -0.029 0.000 1.049 137 V CA 1.728 63.988 62.300 -0.067 0.000 1.024 137 V CB -0.510 31.184 31.823 -0.215 0.000 0.648 137 V HN 0.627 nan 8.190 nan 0.000 0.447 138 F N 0.379 120.361 119.950 0.052 0.000 2.126 138 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 138 F C 2.349 178.213 175.800 0.107 0.000 1.096 138 F CA 1.839 59.886 58.000 0.079 0.000 1.255 138 F CB -0.574 38.465 39.000 0.065 0.000 0.997 138 F HN 0.199 nan 8.300 nan 0.000 0.479 139 D N -1.136 119.436 120.400 0.287 0.000 2.144 139 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 139 D C 1.967 178.385 176.300 0.196 0.000 0.984 139 D CA 1.148 55.270 54.000 0.203 0.000 0.834 139 D CB -0.614 40.285 40.800 0.165 0.000 0.955 139 D HN 0.342 nan 8.370 nan 0.000 0.465 140 Y N 1.278 121.643 120.300 0.108 0.000 2.200 140 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 140 Y C 2.158 178.158 175.900 0.168 0.000 1.137 140 Y CA 1.194 59.390 58.100 0.160 0.000 1.163 140 Y CB -0.299 38.194 38.460 0.055 0.000 0.988 140 Y HN -0.104 nan 8.280 nan 0.000 0.518 141 L N -1.121 120.244 121.223 0.236 0.000 2.017 141 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 141 L C 2.368 179.272 176.870 0.056 0.000 1.073 141 L CA 1.232 56.146 54.840 0.123 0.000 0.745 141 L CB -0.904 41.217 42.059 0.103 0.000 0.894 141 L HN 0.068 nan 8.230 nan 0.000 0.432 142 V N -0.013 119.956 119.914 0.092 0.000 2.688 142 V HA -0.285 3.835 4.120 -0.000 0.000 0.256 142 V C 2.367 178.443 176.094 -0.031 0.000 1.084 142 V CA 1.831 64.165 62.300 0.057 0.000 1.103 142 V CB -0.577 31.297 31.823 0.085 0.000 0.688 142 V HN 0.516 nan 8.190 nan 0.000 0.480 143 A N -2.664 120.094 122.820 -0.104 0.000 2.140 143 A HA 0.070 4.390 4.320 -0.000 0.000 0.209 143 A C 1.838 179.154 177.584 -0.448 0.000 1.181 143 A CA 0.390 52.267 52.037 -0.266 0.000 0.824 143 A CB -0.076 18.732 19.000 -0.320 0.000 0.879 143 A HN 0.620 nan 8.150 nan 0.000 0.480 144 H N -1.196 117.691 119.070 -0.305 0.000 3.170 144 H HA 0.335 4.891 4.556 -0.000 0.000 0.264 144 H C 1.132 176.339 175.328 -0.202 0.000 1.113 144 H CA 0.615 56.461 56.048 -0.337 0.000 1.194 144 H CB 0.885 30.217 29.762 -0.717 0.000 1.553 144 H HN 0.620 nan 8.280 nan 0.000 0.538 145 G N 2.363 111.142 108.800 -0.035 0.000 2.728 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.294 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.294 145 G C 0.015 174.915 174.900 0.001 0.000 1.342 145 G CA -0.388 44.702 45.100 -0.016 0.000 0.866 145 G HN 0.415 nan 8.290 nan 0.000 0.534 146 R N -0.585 119.901 120.500 -0.023 0.000 2.811 146 R HA 0.375 4.715 4.340 -0.000 0.000 0.265 146 R C 0.482 176.767 176.300 -0.025 0.000 1.026 146 R CA 0.258 56.337 56.100 -0.036 0.000 1.142 146 R CB 0.040 30.286 30.300 -0.091 0.000 1.027 146 R HN 0.609 nan 8.270 nan 0.000 0.465 147 M N 1.520 121.112 119.600 -0.012 0.000 2.404 147 M HA 0.353 4.833 4.480 -0.000 0.000 0.338 147 M C 0.071 176.351 176.300 -0.034 0.000 1.150 147 M CA -0.866 54.431 55.300 -0.004 0.000 1.016 147 M CB 1.741 34.354 32.600 0.022 0.000 1.672 147 M HN 0.403 nan 8.290 nan 0.000 0.448 148 K N 1.444 121.817 120.400 -0.045 0.000 2.505 148 K HA -0.094 4.225 4.320 -0.000 0.000 0.272 148 K C 0.634 177.240 176.600 0.009 0.000 0.963 148 K CA 0.431 56.691 56.287 -0.045 0.000 0.932 148 K CB 0.582 33.056 32.500 -0.043 0.000 0.924 148 K HN 0.725 nan 8.250 nan 0.000 0.520 149 E N 1.521 121.747 120.200 0.044 0.000 2.072 149 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 149 E C 1.915 178.547 176.600 0.052 0.000 0.985 149 E CA 1.084 57.576 56.400 0.154 0.000 0.801 149 E CB 0.067 29.933 29.700 0.277 0.000 0.750 149 E HN 0.394 nan 8.360 nan 0.000 0.452 150 K N 0.906 121.283 120.400 -0.037 0.000 2.059 150 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 150 K C 2.127 178.678 176.600 -0.082 0.000 1.050 150 K CA 1.623 57.848 56.287 -0.103 0.000 0.927 150 K CB -0.017 32.437 32.500 -0.076 0.000 0.714 150 K HN 0.083 nan 8.250 nan 0.000 0.447 151 E N -0.585 119.592 120.200 -0.038 0.000 2.112 151 E HA -0.124 4.225 4.350 -0.000 0.000 0.190 151 E C 1.862 178.458 176.600 -0.006 0.000 0.979 151 E CA 0.665 57.046 56.400 -0.032 0.000 0.814 151 E CB -0.007 29.676 29.700 -0.029 0.000 0.762 151 E HN 0.378 nan 8.360 nan 0.000 0.460 152 A N 1.867 124.712 122.820 0.043 0.000 1.903 152 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 152 A C 2.166 179.848 177.584 0.163 0.000 1.191 152 A CA 2.090 54.207 52.037 0.133 0.000 0.638 152 A CB -0.662 18.500 19.000 0.271 0.000 0.823 152 A HN 0.219 nan 8.150 nan 0.000 0.451 153 R N -0.674 119.808 120.500 -0.030 0.000 2.062 153 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 153 R C 2.362 178.636 176.300 -0.044 0.000 1.128 153 R CA 1.423 57.361 56.100 -0.270 0.000 0.960 153 R CB -0.491 29.402 30.300 -0.679 0.000 0.855 153 R HN 0.422 nan 8.270 nan 0.000 0.432 154 A N 1.634 124.427 122.820 -0.045 0.000 1.849 154 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 154 A C 2.041 179.620 177.584 -0.008 0.000 1.202 154 A CA 2.102 54.127 52.037 -0.021 0.000 0.629 154 A CB -0.578 18.399 19.000 -0.038 0.000 0.834 154 A HN 0.322 nan 8.150 nan 0.000 0.447 155 K N -1.377 119.018 120.400 -0.008 0.000 2.218 155 K HA -0.130 4.189 4.320 -0.000 0.000 0.205 155 K C 1.511 178.152 176.600 0.069 0.000 1.046 155 K CA 1.548 57.826 56.287 -0.015 0.000 0.933 155 K CB -0.418 32.053 32.500 -0.049 0.000 0.728 155 K HN 0.539 nan 8.250 nan 0.000 0.454 156 F N 0.841 120.781 119.950 -0.017 0.000 2.179 156 F HA 0.044 4.571 4.527 -0.000 0.000 0.292 156 F C 1.928 177.739 175.800 0.018 0.000 1.089 156 F CA 0.761 58.781 58.000 0.033 0.000 1.295 156 F CB -0.048 39.069 39.000 0.194 0.000 1.041 156 F HN -0.174 nan 8.300 nan 0.000 0.487 157 R N 0.384 120.924 120.500 0.066 0.000 2.223 157 R HA -0.314 4.026 4.340 -0.000 0.000 0.229 157 R C 2.183 178.422 176.300 -0.102 0.000 1.105 157 R CA 2.701 58.785 56.100 -0.027 0.000 0.880 157 R CB -1.052 29.258 30.300 0.017 0.000 0.853 157 R HN 0.373 nan 8.270 nan 0.000 0.429 158 Q N -0.074 119.671 119.800 -0.092 0.000 2.124 158 Q HA -0.267 4.072 4.340 -0.000 0.000 0.215 158 Q C 2.194 178.063 176.000 -0.219 0.000 1.015 158 Q CA 2.189 57.898 55.803 -0.156 0.000 0.890 158 Q CB -0.429 28.203 28.738 -0.175 0.000 0.966 158 Q HN 0.430 nan 8.270 nan 0.000 0.412 159 I N 0.002 120.431 120.570 -0.234 0.000 2.076 159 I HA -0.251 3.919 4.170 -0.000 0.000 0.237 159 I C 2.397 178.332 176.117 -0.303 0.000 1.059 159 I CA 1.311 62.437 61.300 -0.290 0.000 1.317 159 I CB -1.302 36.519 38.000 -0.299 0.000 1.037 159 I HN 0.112 nan 8.210 nan 0.000 0.398 160 V N 0.771 120.439 119.914 -0.409 0.000 2.261 160 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 160 V C 2.768 178.811 176.094 -0.085 0.000 1.047 160 V CA 2.239 64.357 62.300 -0.303 0.000 1.015 160 V CB -0.695 30.854 31.823 -0.458 0.000 0.642 160 V HN 0.490 nan 8.190 nan 0.000 0.446 161 S N -0.684 114.996 115.700 -0.033 0.000 2.484 161 S HA -0.184 4.286 4.470 -0.000 0.000 0.250 161 S C 1.690 176.462 174.600 0.286 0.000 0.995 161 S CA 1.714 59.977 58.200 0.105 0.000 0.967 161 S CB -0.160 63.103 63.200 0.105 0.000 0.752 161 S HN 0.645 nan 8.310 nan 0.000 0.517 162 A N -0.375 122.575 122.820 0.217 0.000 2.026 162 A HA 0.367 4.687 4.320 -0.000 0.000 0.201 162 A C 2.023 179.708 177.584 0.167 0.000 1.318 162 A CA 0.545 52.732 52.037 0.250 0.000 0.857 162 A CB -0.227 18.608 19.000 -0.275 0.000 0.939 162 A HN 0.390 nan 8.150 nan 0.000 0.476 163 V N 1.072 121.001 119.914 0.025 0.000 2.626 163 V HA -0.219 3.900 4.120 -0.000 0.000 0.252 163 V C 2.684 178.922 176.094 0.241 0.000 1.067 163 V CA 2.092 64.400 62.300 0.013 0.000 1.081 163 V CB -0.493 31.241 31.823 -0.148 0.000 0.686 163 V HN 0.744 nan 8.190 nan 0.000 0.468 164 Q N -0.413 119.516 119.800 0.214 0.000 2.137 164 Q HA -0.192 4.147 4.340 -0.000 0.000 0.198 164 Q C 2.113 178.269 176.000 0.259 0.000 0.960 164 Q CA 1.432 57.375 55.803 0.234 0.000 0.847 164 Q CB -0.384 28.437 28.738 0.139 0.000 0.915 164 Q HN 0.639 nan 8.270 nan 0.000 0.448 165 Y N 1.357 121.751 120.300 0.157 0.000 1.844 165 Y HA -0.467 4.083 4.550 -0.000 0.000 0.223 165 Y C 2.784 178.782 175.900 0.162 0.000 1.102 165 Y CA 2.613 60.816 58.100 0.171 0.000 1.022 165 Y CB -0.895 37.699 38.460 0.222 0.000 0.874 165 Y HN 0.307 nan 8.280 nan 0.000 0.522 166 C N -0.179 119.435 119.300 0.522 0.000 2.381 166 C HA -0.345 4.115 4.460 -0.000 0.000 0.273 166 C C 2.632 177.471 174.990 -0.253 0.000 1.160 166 C CA 1.664 60.821 59.018 0.233 0.000 1.817 166 C CB -1.642 26.282 27.740 0.306 0.000 2.123 166 C HN 0.671 nan 8.230 nan 0.000 0.464 167 H N 0.323 119.372 119.070 -0.036 0.000 2.357 167 H HA -0.102 4.453 4.556 -0.000 0.000 0.301 167 H C 2.386 177.642 175.328 -0.120 0.000 1.082 167 H CA 2.141 58.108 56.048 -0.135 0.000 1.342 167 H CB -0.411 29.336 29.762 -0.026 0.000 1.389 167 H HN 0.750 nan 8.280 nan 0.000 0.511 168 Q N 1.025 120.855 119.800 0.050 0.000 2.119 168 Q HA -0.068 4.271 4.340 -0.000 0.000 0.201 168 Q C 1.421 177.423 176.000 0.003 0.000 0.972 168 Q CA 1.409 57.215 55.803 0.005 0.000 0.847 168 Q CB -0.100 28.623 28.738 -0.024 0.000 0.903 168 Q HN 0.131 nan 8.270 nan 0.000 0.433 169 K N -0.101 120.323 120.400 0.039 0.000 2.437 169 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 169 K C -1.147 175.640 176.600 0.312 0.000 1.024 169 K CA -0.121 56.253 56.287 0.144 0.000 1.148 169 K CB 0.189 32.796 32.500 0.178 0.000 0.860 169 K HN 0.401 nan 8.250 nan 0.000 0.515 170 Y N -3.891 116.422 120.300 0.022 0.000 2.673 170 Y HA 0.181 4.731 4.550 -0.000 0.000 0.357 170 Y C -1.359 174.504 175.900 -0.061 0.000 1.211 170 Y CA -1.332 56.770 58.100 0.004 0.000 1.307 170 Y CB 0.127 38.614 38.460 0.046 0.000 1.384 170 Y HN -0.168 nan 8.280 nan 0.000 0.499 171 I N 4.378 124.958 120.570 0.017 0.000 2.577 171 I HA 0.113 4.283 4.170 -0.000 0.000 0.299 171 I C -0.143 175.779 176.117 -0.326 0.000 1.157 171 I CA -0.107 61.089 61.300 -0.173 0.000 1.418 171 I CB -0.172 37.744 38.000 -0.139 0.000 1.467 171 I HN 0.417 nan 8.210 nan 0.000 0.624 172 V N 6.785 126.397 119.914 -0.504 0.000 2.508 172 V HA 0.011 4.130 4.120 -0.000 0.000 0.281 172 V C 1.189 177.072 176.094 -0.353 0.000 1.041 172 V CA -0.115 61.866 62.300 -0.531 0.000 1.016 172 V CB 0.700 31.909 31.823 -1.023 0.000 0.984 172 V HN 0.629 nan 8.190 nan 0.000 0.478 173 H N 4.237 123.283 119.070 -0.041 0.000 2.506 173 H HA 0.206 4.762 4.556 -0.000 0.000 0.289 173 H C 1.136 176.483 175.328 0.030 0.000 1.009 173 H CA 0.473 56.532 56.048 0.019 0.000 1.303 173 H CB 0.757 30.552 29.762 0.054 0.000 1.453 173 H HN 0.577 nan 8.280 nan 0.000 0.526 174 R N 0.996 121.586 120.500 0.149 0.000 3.107 174 R HA 0.309 4.649 4.340 -0.000 0.000 0.220 174 R C -0.589 175.791 176.300 0.132 0.000 1.602 174 R CA -0.571 55.606 56.100 0.130 0.000 1.005 174 R CB 0.155 30.539 30.300 0.139 0.000 2.057 174 R HN -0.024 nan 8.270 nan 0.000 0.531 175 D N 0.604 121.125 120.400 0.201 0.000 2.342 175 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 175 D C -0.175 176.357 176.300 0.386 0.000 1.019 175 D CA -0.940 53.237 54.000 0.294 0.000 0.864 175 D CB 1.921 42.870 40.800 0.249 0.000 1.315 175 D HN 0.043 nan 8.370 nan 0.000 0.468 176 L N 1.776 123.305 121.223 0.511 0.000 2.706 176 L HA -0.109 4.230 4.340 -0.000 0.000 0.282 176 L C 0.257 177.244 176.870 0.195 0.000 1.219 176 L CA 0.919 55.925 54.840 0.277 0.000 0.935 176 L CB -0.530 41.528 42.059 -0.002 0.000 1.204 176 L HN 0.221 nan 8.230 nan 0.000 0.491 177 K N 3.561 124.044 120.400 0.138 0.000 2.258 177 K HA 0.555 4.875 4.320 -0.000 0.000 0.236 177 K C 0.730 177.267 176.600 -0.106 0.000 1.008 177 K CA -0.037 56.324 56.287 0.124 0.000 0.869 177 K CB 1.614 34.235 32.500 0.201 0.000 1.171 177 K HN 0.593 nan 8.250 nan 0.000 0.447 178 A N 1.294 123.991 122.820 -0.204 0.000 1.845 178 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 178 A C 1.341 178.941 177.584 0.026 0.000 1.195 178 A CA 1.843 53.778 52.037 -0.170 0.000 0.616 178 A CB -0.530 18.390 19.000 -0.133 0.000 0.832 178 A HN 0.772 nan 8.150 nan 0.000 0.443 179 E N 1.141 121.375 120.200 0.057 0.000 2.461 179 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 179 E C 0.370 176.987 176.600 0.028 0.000 1.129 179 E CA 0.647 57.082 56.400 0.058 0.000 0.902 179 E CB -1.278 28.466 29.700 0.073 0.000 0.963 179 E HN 0.789 nan 8.360 nan 0.000 0.503 180 N N 0.153 118.856 118.700 0.004 0.000 2.280 180 N HA 0.116 4.855 4.740 -0.000 0.000 0.192 180 N C -0.411 175.047 175.510 -0.087 0.000 1.109 180 N CA -0.095 52.933 53.050 -0.035 0.000 0.855 180 N CB 0.391 38.859 38.487 -0.033 0.000 0.974 180 N HN 0.063 nan 8.380 nan 0.000 0.482 181 L N 2.151 123.333 121.223 -0.069 0.000 2.324 181 L HA 0.453 4.793 4.340 -0.000 0.000 0.274 181 L C -0.739 176.075 176.870 -0.093 0.000 1.012 181 L CA -0.185 54.590 54.840 -0.107 0.000 0.859 181 L CB 1.147 43.136 42.059 -0.117 0.000 1.224 181 L HN -0.107 nan 8.230 nan 0.000 0.429 182 L N 3.130 124.279 121.223 -0.122 0.000 2.303 182 L HA 0.684 5.024 4.340 -0.000 0.000 0.266 182 L C -0.581 176.190 176.870 -0.165 0.000 1.011 182 L CA -0.826 53.944 54.840 -0.117 0.000 0.818 182 L CB 1.998 43.992 42.059 -0.108 0.000 1.326 182 L HN 0.345 nan 8.230 nan 0.000 0.435 183 L N 0.700 121.815 121.223 -0.181 0.000 2.342 183 L HA 0.455 4.794 4.340 -0.000 0.000 0.271 183 L C -0.833 175.904 176.870 -0.222 0.000 1.008 183 L CA -0.705 53.998 54.840 -0.228 0.000 0.818 183 L CB 2.035 43.910 42.059 -0.307 0.000 1.296 183 L HN 0.665 nan 8.230 nan 0.000 0.427 184 D N 0.879 121.151 120.400 -0.213 0.000 2.487 184 D HA 0.209 4.849 4.640 -0.000 0.000 0.262 184 D C 1.152 177.349 176.300 -0.173 0.000 1.130 184 D CA -0.381 53.493 54.000 -0.209 0.000 1.038 184 D CB 1.057 41.761 40.800 -0.161 0.000 1.142 184 D HN 0.502 nan 8.370 nan 0.000 0.575 185 G N -0.908 107.810 108.800 -0.137 0.000 2.485 185 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.221 185 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.221 185 G C 0.555 175.412 174.900 -0.072 0.000 1.115 185 G CA 0.623 45.675 45.100 -0.080 0.000 0.751 185 G HN 0.622 nan 8.290 nan 0.000 0.567 186 D N 0.475 120.827 120.400 -0.080 0.000 2.460 186 D HA 0.151 4.791 4.640 -0.000 0.000 0.229 186 D C 1.024 177.257 176.300 -0.111 0.000 1.170 186 D CA -0.220 53.734 54.000 -0.077 0.000 0.827 186 D CB 0.286 41.051 40.800 -0.058 0.000 0.973 186 D HN 0.015 nan 8.370 nan 0.000 0.496 187 M N 0.582 120.090 119.600 -0.153 0.000 2.576 187 M HA -0.196 4.284 4.480 -0.000 0.000 0.200 187 M C -0.708 175.473 176.300 -0.198 0.000 0.487 187 M CA 0.558 55.728 55.300 -0.217 0.000 0.553 187 M CB -2.160 30.309 32.600 -0.218 0.000 2.042 187 M HN 0.084 nan 8.290 nan 0.000 0.758 188 N N 0.442 119.039 118.700 -0.173 0.000 2.473 188 N HA 0.494 5.233 4.740 -0.000 0.000 0.291 188 N C 0.234 175.629 175.510 -0.193 0.000 1.083 188 N CA -0.545 52.406 53.050 -0.165 0.000 0.951 188 N CB 1.415 39.820 38.487 -0.137 0.000 1.164 188 N HN 0.234 nan 8.380 nan 0.000 0.480 189 I N 1.607 122.055 120.570 -0.204 0.000 2.662 189 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 189 I C 0.318 176.290 176.117 -0.242 0.000 1.046 189 I CA 0.122 61.289 61.300 -0.222 0.000 1.361 189 I CB 0.494 38.361 38.000 -0.222 0.000 1.429 189 I HN 0.170 nan 8.210 nan 0.000 0.558 190 K N 6.127 126.389 120.400 -0.229 0.000 2.740 190 K HA 0.422 4.742 4.320 -0.000 0.000 0.246 190 K C -0.841 175.632 176.600 -0.212 0.000 1.021 190 K CA -0.522 55.628 56.287 -0.228 0.000 1.021 190 K CB 1.452 33.841 32.500 -0.186 0.000 1.233 190 K HN 0.356 nan 8.250 nan 0.000 0.497 191 I N 1.685 122.112 120.570 -0.239 0.000 2.779 191 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 191 I C 0.318 176.342 176.117 -0.154 0.000 1.134 191 I CA 0.178 61.356 61.300 -0.203 0.000 1.398 191 I CB 0.987 38.841 38.000 -0.243 0.000 1.404 191 I HN 0.592 nan 8.210 nan 0.000 0.587 192 A N 3.338 126.083 122.820 -0.125 0.000 2.459 192 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 192 A C -0.632 176.856 177.584 -0.159 0.000 1.039 192 A CA -0.488 51.475 52.037 -0.122 0.000 0.698 192 A CB 0.914 19.863 19.000 -0.085 0.000 1.261 192 A HN 0.770 nan 8.150 nan 0.000 0.405 193 D N -0.163 120.019 120.400 -0.363 0.000 2.907 193 D HA -0.164 4.476 4.640 -0.000 0.000 0.226 193 D C -0.366 175.583 176.300 -0.585 0.000 1.141 193 D CA 1.290 54.858 54.000 -0.720 0.000 0.779 193 D CB -1.447 39.258 40.800 -0.158 0.000 1.095 193 D HN 0.618 nan 8.370 nan 0.000 0.430 194 F N 1.109 120.711 119.950 -0.580 0.000 2.512 194 F HA 0.442 4.968 4.527 -0.000 0.000 0.350 194 F C 1.523 177.261 175.800 -0.103 0.000 1.212 194 F CA 0.724 58.586 58.000 -0.230 0.000 1.099 194 F CB -0.062 38.870 39.000 -0.114 0.000 1.238 194 F HN 0.222 nan 8.300 nan 0.000 0.600 195 G N 5.068 113.818 108.800 -0.082 0.000 2.316 195 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.203 195 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.203 195 G C 0.377 175.467 174.900 0.317 0.000 0.999 195 G CA -0.385 44.719 45.100 0.006 0.000 0.649 195 G HN 0.514 nan 8.290 nan 0.000 0.489 196 F N 2.183 122.208 119.950 0.125 0.000 2.496 196 F HA 0.473 5.000 4.527 -0.000 0.000 0.344 196 F C 1.542 177.397 175.800 0.092 0.000 1.155 196 F CA -0.033 58.031 58.000 0.107 0.000 1.302 196 F CB 0.987 40.045 39.000 0.097 0.000 1.159 196 F HN 0.157 nan 8.300 nan 0.000 0.595 197 S N 1.836 117.682 115.700 0.243 0.000 2.559 197 S HA -0.142 4.328 4.470 -0.000 0.000 0.282 197 S C 1.089 175.756 174.600 0.112 0.000 1.336 197 S CA -0.199 58.065 58.200 0.106 0.000 1.037 197 S CB 0.296 63.489 63.200 -0.012 0.000 0.853 197 S HN 0.705 nan 8.310 nan 0.000 0.523 198 N N 2.086 120.824 118.700 0.063 0.000 2.094 198 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 198 N C 1.839 177.362 175.510 0.023 0.000 1.023 198 N CA 2.037 55.124 53.050 0.061 0.000 0.857 198 N CB -0.303 38.210 38.487 0.043 0.000 1.013 198 N HN 0.867 nan 8.380 nan 0.000 0.426 199 E N -0.969 119.162 120.200 -0.115 0.000 2.331 199 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 199 E C 1.055 177.506 176.600 -0.248 0.000 1.008 199 E CA 1.032 57.290 56.400 -0.236 0.000 0.843 199 E CB -0.496 28.869 29.700 -0.559 0.000 0.761 199 E HN 0.577 nan 8.360 nan 0.000 0.507 200 F N 1.157 121.158 119.950 0.084 0.000 2.656 200 F HA 0.103 4.630 4.527 -0.000 0.000 0.291 200 F C 1.654 177.510 175.800 0.094 0.000 1.122 200 F CA -0.174 57.873 58.000 0.077 0.000 1.427 200 F CB 0.278 39.286 39.000 0.014 0.000 1.125 200 F HN -0.127 nan 8.300 nan 0.000 0.583 201 T N 0.950 115.653 114.554 0.249 0.000 2.589 201 T HA -0.014 4.336 4.350 -0.000 0.000 0.376 201 T C -0.052 174.736 174.700 0.147 0.000 1.060 201 T CA 0.383 62.587 62.100 0.173 0.000 1.096 201 T CB 0.420 69.368 68.868 0.134 0.000 1.016 201 T HN -0.067 nan 8.240 nan 0.000 0.543 213 P HA 0.569 nan 4.420 nan 0.000 0.299 213 P C -2.598 174.311 177.300 -0.652 0.000 1.323 213 P CA -1.815 60.926 63.100 -0.598 0.000 0.896 213 P CB 0.623 31.692 31.700 -1.052 0.000 1.081 214 P HA -0.102 nan 4.420 nan 0.000 0.235 214 P C -0.163 177.157 177.300 0.033 0.000 1.166 214 P CA 1.180 64.198 63.100 -0.137 0.000 0.760 214 P CB -0.699 30.979 31.700 -0.038 0.000 0.815 215 Y N -4.826 115.537 120.300 0.103 0.000 2.777 215 Y HA 0.711 5.261 4.550 -0.000 0.000 0.248 215 Y C -0.003 176.077 175.900 0.301 0.000 1.127 215 Y CA -1.315 56.911 58.100 0.210 0.000 1.149 215 Y CB -0.201 38.333 38.460 0.122 0.000 1.230 215 Y HN -0.207 nan 8.280 nan 0.000 0.586 216 A N 1.201 124.145 122.820 0.206 0.000 2.337 216 A HA 0.903 5.223 4.320 -0.000 0.000 0.329 216 A C 0.661 178.168 177.584 -0.128 0.000 1.146 216 A CA -0.254 51.869 52.037 0.145 0.000 0.800 216 A CB 0.807 19.795 19.000 -0.019 0.000 1.220 216 A HN 0.624 nan 8.150 nan 0.000 0.472 217 A N 2.989 125.600 122.820 -0.348 0.000 2.464 217 A HA 0.497 4.817 4.320 -0.000 0.000 0.274 217 A C -1.192 175.985 177.584 -0.678 0.000 1.633 217 A CA -0.019 51.421 52.037 -0.996 0.000 1.015 217 A CB -1.641 17.038 19.000 -0.534 0.000 1.454 217 A HN 0.731 nan 8.150 nan 0.000 0.665 229 P HA 0.458 nan 4.420 nan 0.000 0.267 229 P C 0.317 177.473 177.300 -0.239 0.000 1.289 229 P CA 1.374 64.390 63.100 -0.139 0.000 0.866 229 P CB 1.139 32.763 31.700 -0.127 0.000 1.309 230 E N -0.921 119.244 120.200 -0.057 0.000 3.053 230 E HA 0.085 4.435 4.350 -0.000 0.000 0.107 230 E C 0.321 176.968 176.600 0.079 0.000 0.870 230 E CA 0.385 56.787 56.400 0.003 0.000 1.570 230 E CB -1.029 28.662 29.700 -0.016 0.000 0.948 230 E HN -0.010 nan 8.360 nan 0.000 0.337 231 V N -0.296 119.677 119.914 0.099 0.000 3.306 231 V HA -0.030 4.090 4.120 -0.000 0.000 0.264 231 V C 1.464 177.690 176.094 0.219 0.000 1.149 231 V CA 2.141 64.520 62.300 0.130 0.000 1.143 231 V CB 0.192 32.071 31.823 0.093 0.000 0.767 231 V HN 0.564 nan 8.190 nan 0.000 0.476 232 D N 0.243 120.774 120.400 0.218 0.000 2.078 232 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 232 D C 2.234 178.671 176.300 0.228 0.000 0.990 232 D CA 1.799 55.944 54.000 0.240 0.000 0.827 232 D CB -0.516 40.433 40.800 0.248 0.000 0.975 232 D HN 0.364 nan 8.370 nan 0.000 0.451 233 V N 1.313 121.341 119.914 0.190 0.000 2.317 233 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 233 V C 2.122 178.363 176.094 0.244 0.000 1.065 233 V CA 1.687 64.097 62.300 0.183 0.000 1.049 233 V CB -0.493 31.416 31.823 0.143 0.000 0.651 233 V HN 0.406 nan 8.190 nan 0.000 0.450 234 W N 0.734 122.086 121.300 0.086 0.000 2.304 234 W HA -0.304 4.356 4.660 -0.000 0.000 0.328 234 W C 2.693 179.285 176.519 0.122 0.000 1.242 234 W CA 2.384 59.780 57.345 0.086 0.000 1.243 234 W CB -0.745 28.756 29.460 0.067 0.000 1.170 234 W HN 0.309 nan 8.180 nan 0.000 0.460 235 S N 0.919 116.903 115.700 0.474 0.000 2.429 235 S HA -0.277 4.193 4.470 -0.000 0.000 0.251 235 S C 1.687 176.401 174.600 0.189 0.000 1.104 235 S CA 2.117 60.518 58.200 0.336 0.000 1.130 235 S CB -0.846 62.554 63.200 0.333 0.000 1.000 235 S HN 0.219 nan 8.310 nan 0.000 0.449 236 L N 0.572 121.895 121.223 0.167 0.000 2.450 236 L HA -0.036 4.303 4.340 -0.000 0.000 0.224 236 L C 2.370 179.367 176.870 0.212 0.000 1.149 236 L CA 1.574 56.543 54.840 0.216 0.000 0.816 236 L CB -2.062 40.128 42.059 0.218 0.000 0.932 236 L HN 0.449 nan 8.230 nan 0.000 0.449 237 G N -0.907 107.892 108.800 -0.001 0.000 2.490 237 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.211 237 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.211 237 G C 1.630 176.390 174.900 -0.232 0.000 1.159 237 G CA 0.421 45.409 45.100 -0.187 0.000 0.819 237 G HN 0.173 nan 8.290 nan 0.000 0.539 238 V N 1.303 121.082 119.914 -0.225 0.000 2.439 238 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 238 V C 2.658 178.822 176.094 0.116 0.000 1.074 238 V CA 1.575 63.859 62.300 -0.026 0.000 1.076 238 V CB -0.394 31.533 31.823 0.174 0.000 0.664 238 V HN 0.377 nan 8.190 nan 0.000 0.461 239 I N -1.264 119.357 120.570 0.085 0.000 2.296 239 I HA -0.148 4.021 4.170 -0.000 0.000 0.242 239 I C 2.332 178.397 176.117 -0.087 0.000 1.087 239 I CA 1.037 62.336 61.300 -0.003 0.000 1.393 239 I CB -0.237 37.795 38.000 0.053 0.000 1.093 239 I HN 0.210 nan 8.210 nan 0.000 0.421 240 L N 0.026 121.151 121.223 -0.163 0.000 1.997 240 L HA -0.332 4.008 4.340 -0.000 0.000 0.216 240 L C 2.746 179.423 176.870 -0.322 0.000 1.074 240 L CA 2.042 56.590 54.840 -0.487 0.000 0.763 240 L CB -0.507 41.058 42.059 -0.824 0.000 0.890 240 L HN 0.314 nan 8.230 nan 0.000 0.434 241 Y N -0.553 119.538 120.300 -0.347 0.000 2.293 241 Y HA -0.246 4.304 4.550 -0.000 0.000 0.291 241 Y C 2.615 178.401 175.900 -0.189 0.000 1.137 241 Y CA 2.084 60.000 58.100 -0.307 0.000 1.202 241 Y CB -0.276 37.964 38.460 -0.367 0.000 0.990 241 Y HN 0.078 nan 8.280 nan 0.000 0.537 242 T N 0.089 114.681 114.554 0.062 0.000 3.014 242 T HA -0.005 4.345 4.350 -0.000 0.000 0.263 242 T C 1.935 176.581 174.700 -0.091 0.000 1.078 242 T CA 0.890 63.019 62.100 0.049 0.000 1.135 242 T CB -0.280 68.694 68.868 0.177 0.000 0.895 242 T HN 0.340 nan 8.240 nan 0.000 0.480 243 L N 0.928 122.065 121.223 -0.143 0.000 1.994 243 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 243 L C 2.703 179.511 176.870 -0.104 0.000 1.071 243 L CA 1.595 56.366 54.840 -0.114 0.000 0.745 243 L CB -0.605 41.397 42.059 -0.094 0.000 0.892 243 L HN 0.251 nan 8.230 nan 0.000 0.431 244 V N -2.131 117.677 119.914 -0.176 0.000 2.871 244 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 244 V C 2.162 178.196 176.094 -0.100 0.000 1.082 244 V CA 1.902 64.117 62.300 -0.143 0.000 1.105 244 V CB 0.244 31.966 31.823 -0.169 0.000 0.713 244 V HN 0.567 nan 8.190 nan 0.000 0.473 245 S N -1.341 114.227 115.700 -0.220 0.000 2.520 245 S HA 0.424 4.894 4.470 -0.000 0.000 0.219 245 S C 1.758 176.331 174.600 -0.044 0.000 1.028 245 S CA 0.900 59.021 58.200 -0.131 0.000 0.921 245 S CB 0.725 63.624 63.200 -0.503 0.000 0.844 245 S HN 1.801 nan 8.310 nan 0.000 0.495 246 G N 1.154 109.925 108.800 -0.049 0.000 2.157 246 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 246 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 246 G C 0.127 175.068 174.900 0.068 0.000 0.979 246 G CA 0.384 45.494 45.100 0.016 0.000 0.650 246 G HN 1.670 nan 8.290 nan 0.000 0.529 247 S N -1.231 114.528 115.700 0.099 0.000 2.685 247 S HA 0.821 5.290 4.470 -0.000 0.000 0.282 247 S C -0.303 174.469 174.600 0.286 0.000 1.159 247 S CA -1.045 57.259 58.200 0.173 0.000 0.833 247 S CB 1.946 65.229 63.200 0.138 0.000 1.151 247 S HN 0.750 nan 8.310 nan 0.000 0.485 248 L N 1.787 123.159 121.223 0.248 0.000 2.426 248 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 248 L C -1.312 175.561 176.870 0.006 0.000 1.169 248 L CA -1.577 53.390 54.840 0.212 0.000 0.836 248 L CB 0.289 42.450 42.059 0.171 0.000 1.112 248 L HN 0.585 nan 8.230 nan 0.000 0.465 249 P HA -0.042 nan 4.420 nan 0.000 0.225 249 P C -0.340 176.423 177.300 -0.894 0.000 1.156 249 P CA 1.048 63.457 63.100 -1.152 0.000 0.787 249 P CB 0.206 30.738 31.700 -1.946 0.000 0.802 250 F N -0.550 119.349 119.950 -0.086 0.000 2.518 250 F HA 0.528 5.055 4.527 -0.000 0.000 0.323 250 F C 0.566 176.378 175.800 0.020 0.000 1.129 250 F CA -0.579 57.422 58.000 0.001 0.000 0.920 250 F CB 1.759 40.793 39.000 0.057 0.000 1.160 250 F HN -0.242 nan 8.300 nan 0.000 0.440 251 D N 0.091 120.596 120.400 0.175 0.000 4.604 251 D HA 0.563 5.203 4.640 -0.000 0.000 0.312 251 D C -0.165 176.184 176.300 0.081 0.000 1.721 251 D CA 0.733 54.797 54.000 0.108 0.000 0.977 251 D CB 0.668 41.517 40.800 0.082 0.000 1.490 251 D HN 0.856 nan 8.370 nan 0.000 0.681 252 G N 0.280 109.115 108.800 0.059 0.000 2.819 252 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.682 252 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.682 252 G C 0.456 175.376 174.900 0.033 0.000 1.481 252 G CA 0.560 45.687 45.100 0.045 0.000 0.904 252 G HN 0.509 nan 8.290 nan 0.000 0.563 253 Q N 0.613 120.428 119.800 0.025 0.000 1.807 253 Q HA -0.258 4.082 4.340 -0.000 0.000 0.426 253 Q C 1.639 177.644 176.000 0.009 0.000 1.040 253 Q CA 3.106 58.919 55.803 0.016 0.000 0.868 253 Q CB -0.409 28.337 28.738 0.012 0.000 0.956 253 Q HN 1.194 nan 8.270 nan 0.000 0.419 254 N N -2.871 115.832 118.700 0.005 0.000 2.525 254 N HA 0.497 5.237 4.740 -0.000 0.000 0.288 254 N C 0.563 176.067 175.510 -0.011 0.000 1.242 254 N CA 0.275 53.323 53.050 -0.004 0.000 0.905 254 N CB -0.078 38.407 38.487 -0.004 0.000 1.258 254 N HN 0.226 nan 8.380 nan 0.000 0.551 255 L N -1.960 119.251 121.223 -0.021 0.000 2.450 255 L HA 0.047 4.387 4.340 -0.000 0.000 0.224 255 L C 2.439 179.292 176.870 -0.028 0.000 1.149 255 L CA 2.408 57.229 54.840 -0.031 0.000 0.816 255 L CB -2.604 39.432 42.059 -0.039 0.000 0.932 255 L HN 0.868 nan 8.230 nan 0.000 0.449 256 K N -0.826 119.563 120.400 -0.019 0.000 2.078 256 K HA -0.004 4.315 4.320 -0.000 0.000 0.203 256 K C 2.071 178.667 176.600 -0.008 0.000 1.043 256 K CA 0.907 57.184 56.287 -0.016 0.000 0.960 256 K CB -0.618 31.875 32.500 -0.012 0.000 0.761 256 K HN 0.725 nan 8.250 nan 0.000 0.448 257 E N 0.221 120.421 120.200 0.000 0.000 2.031 257 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 257 E C 2.554 179.167 176.600 0.022 0.000 0.994 257 E CA 1.543 57.951 56.400 0.012 0.000 0.800 257 E CB -0.517 29.193 29.700 0.017 0.000 0.752 257 E HN 0.401 nan 8.360 nan 0.000 0.447 258 L N 1.183 122.416 121.223 0.017 0.000 1.976 258 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 258 L C 2.794 179.666 176.870 0.004 0.000 1.071 258 L CA 3.025 57.882 54.840 0.027 0.000 0.746 258 L CB -2.372 39.695 42.059 0.013 0.000 0.890 258 L HN 0.291 nan 8.230 nan 0.000 0.432 259 R N -0.036 120.446 120.500 -0.031 0.000 2.103 259 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 259 R C 2.452 178.719 176.300 -0.055 0.000 1.142 259 R CA 3.445 59.508 56.100 -0.063 0.000 0.960 259 R CB -2.032 28.227 30.300 -0.067 0.000 0.858 259 R HN 1.103 nan 8.270 nan 0.000 0.439 260 E N 1.397 121.581 120.200 -0.027 0.000 2.070 260 E HA -0.255 4.094 4.350 -0.000 0.000 0.197 260 E C 2.255 178.856 176.600 0.002 0.000 1.004 260 E CA 1.689 58.081 56.400 -0.013 0.000 0.805 260 E CB -0.524 29.177 29.700 0.001 0.000 0.744 260 E HN 0.780 nan 8.360 nan 0.000 0.451 261 R N -0.409 120.112 120.500 0.034 0.000 2.062 261 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 261 R C 2.681 179.022 176.300 0.068 0.000 1.128 261 R CA 1.236 57.395 56.100 0.099 0.000 0.960 261 R CB -0.621 29.778 30.300 0.164 0.000 0.855 261 R HN 0.391 nan 8.270 nan 0.000 0.432 262 V N 2.044 121.924 119.914 -0.056 0.000 2.370 262 V HA -0.311 3.808 4.120 -0.000 0.000 0.252 262 V C 3.020 178.899 176.094 -0.357 0.000 1.068 262 V CA 2.300 64.374 62.300 -0.377 0.000 1.061 262 V CB -1.320 30.332 31.823 -0.285 0.000 0.656 262 V HN 0.395 nan 8.190 nan 0.000 0.455 263 L N -0.098 121.012 121.223 -0.188 0.000 2.005 263 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 263 L C 2.685 179.505 176.870 -0.084 0.000 1.072 263 L CA 2.783 57.531 54.840 -0.153 0.000 0.744 263 L CB -1.547 40.449 42.059 -0.105 0.000 0.895 263 L HN 0.356 nan 8.230 nan 0.000 0.433 264 R N -0.212 120.276 120.500 -0.020 0.000 2.165 264 R HA -0.175 4.165 4.340 -0.000 0.000 0.254 264 R C 1.739 178.096 176.300 0.095 0.000 1.153 264 R CA 1.892 58.017 56.100 0.042 0.000 0.971 264 R CB -0.582 29.763 30.300 0.075 0.000 0.878 264 R HN 1.217 nan 8.270 nan 0.000 0.449 265 G N -0.230 108.655 108.800 0.141 0.000 2.131 265 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.223 265 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.223 265 G C -0.246 174.991 174.900 0.562 0.000 0.990 265 G CA 0.321 45.598 45.100 0.295 0.000 0.671 265 G HN 0.367 nan 8.290 nan 0.000 0.521 266 K N 0.335 121.070 120.400 0.558 0.000 2.265 266 K HA 0.664 4.984 4.320 -0.000 0.000 0.267 266 K C -0.217 176.520 176.600 0.230 0.000 0.994 266 K CA -1.034 55.434 56.287 0.302 0.000 0.860 266 K CB 0.641 33.216 32.500 0.126 0.000 1.099 266 K HN 0.457 nan 8.250 nan 0.000 0.448 267 Y N -0.158 120.079 120.300 -0.105 0.000 2.499 267 Y HA 0.565 5.115 4.550 -0.000 0.000 0.347 267 Y C -0.647 175.145 175.900 -0.182 0.000 0.987 267 Y CA -1.374 56.497 58.100 -0.381 0.000 1.044 267 Y CB 1.210 39.162 38.460 -0.847 0.000 1.245 267 Y HN 0.224 nan 8.280 nan 0.000 0.461 268 R N 3.107 123.544 120.500 -0.105 0.000 2.207 268 R HA 0.337 4.677 4.340 -0.000 0.000 0.334 268 R C -0.990 175.383 176.300 0.123 0.000 1.013 268 R CA -0.897 55.170 56.100 -0.055 0.000 0.858 268 R CB 0.831 31.111 30.300 -0.034 0.000 1.094 268 R HN 0.604 nan 8.270 nan 0.000 0.457 269 I N 6.294 126.900 120.570 0.060 0.000 2.828 269 I HA -0.047 4.122 4.170 -0.000 0.000 0.292 269 I C -1.416 174.625 176.117 -0.126 0.000 1.206 269 I CA -2.132 59.172 61.300 0.007 0.000 1.420 269 I CB -0.259 37.705 38.000 -0.061 0.000 1.368 269 I HN 0.439 nan 8.210 nan 0.000 0.556 270 P HA 0.026 nan 4.420 nan 0.000 0.271 270 P C 0.912 177.875 177.300 -0.561 0.000 1.218 270 P CA -0.249 62.560 63.100 -0.484 0.000 0.780 270 P CB 0.272 31.416 31.700 -0.926 0.000 0.901 271 F N 1.791 121.525 119.950 -0.359 0.000 2.236 271 F HA -0.246 4.281 4.527 -0.000 0.000 0.302 271 F C 1.810 177.500 175.800 -0.183 0.000 1.073 271 F CA 0.800 58.675 58.000 -0.209 0.000 1.336 271 F CB -1.619 37.332 39.000 -0.081 0.000 1.040 271 F HN 0.282 nan 8.300 nan 0.000 0.507 272 Y N 0.113 119.694 120.300 -1.197 0.000 2.516 272 Y HA 0.179 4.729 4.550 -0.000 0.000 0.291 272 Y C 1.546 177.239 175.900 -0.346 0.000 1.131 272 Y CA -0.638 56.986 58.100 -0.793 0.000 1.281 272 Y CB -1.252 36.684 38.460 -0.874 0.000 1.013 272 Y HN 0.226 nan 8.280 nan 0.000 0.554 273 M N 3.077 122.424 119.600 -0.420 0.000 2.268 273 M HA 0.126 4.605 4.480 -0.000 0.000 0.349 273 M C 0.490 176.713 176.300 -0.127 0.000 1.485 273 M CA 0.071 55.240 55.300 -0.219 0.000 1.094 273 M CB 0.472 32.864 32.600 -0.346 0.000 1.843 273 M HN 0.454 nan 8.290 nan 0.000 0.460 274 S N 3.259 118.930 115.700 -0.048 0.000 2.596 274 S HA 0.096 4.566 4.470 -0.000 0.000 0.260 274 S C 1.175 175.753 174.600 -0.038 0.000 1.336 274 S CA 0.004 58.203 58.200 -0.002 0.000 0.993 274 S CB 0.768 64.015 63.200 0.078 0.000 0.923 274 S HN 0.842 nan 8.310 nan 0.000 0.567 275 T N -1.573 112.979 114.554 -0.004 0.000 2.896 275 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 275 T C 1.074 175.761 174.700 -0.021 0.000 1.050 275 T CA 1.081 63.169 62.100 -0.020 0.000 1.140 275 T CB -0.817 68.048 68.868 -0.005 0.000 0.877 275 T HN 0.603 nan 8.240 nan 0.000 0.457 276 D N 1.044 121.466 120.400 0.038 0.000 2.126 276 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 276 D C 2.319 178.566 176.300 -0.089 0.000 1.001 276 D CA 1.390 55.437 54.000 0.079 0.000 0.841 276 D CB -1.157 39.789 40.800 0.245 0.000 0.949 276 D HN 0.483 nan 8.370 nan 0.000 0.446 277 C N 1.292 120.396 119.300 -0.328 0.000 2.403 277 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 277 C C 2.517 177.208 174.990 -0.499 0.000 1.248 277 C CA 1.166 59.639 59.018 -0.909 0.000 1.762 277 C CB -0.981 26.207 27.740 -0.920 0.000 2.014 277 C HN 0.319 nan 8.230 nan 0.000 0.486 278 E N -0.233 119.812 120.200 -0.260 0.000 2.158 278 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 278 E C 1.811 178.356 176.600 -0.091 0.000 0.982 278 E CA 0.950 57.261 56.400 -0.150 0.000 0.823 278 E CB -0.255 29.389 29.700 -0.093 0.000 0.766 278 E HN 0.767 nan 8.360 nan 0.000 0.468 279 N N 0.382 119.038 118.700 -0.072 0.000 2.270 279 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 279 N C 2.011 177.509 175.510 -0.021 0.000 1.016 279 N CA 0.230 53.266 53.050 -0.023 0.000 0.870 279 N CB 0.105 38.597 38.487 0.009 0.000 0.979 279 N HN 0.129 nan 8.380 nan 0.000 0.431 280 L N 1.083 122.265 121.223 -0.068 0.000 2.027 280 L HA -0.086 4.253 4.340 -0.000 0.000 0.206 280 L C 1.710 178.525 176.870 -0.091 0.000 1.074 280 L CA 0.988 55.792 54.840 -0.060 0.000 0.745 280 L CB -0.143 41.851 42.059 -0.108 0.000 0.898 280 L HN 0.230 nan 8.230 nan 0.000 0.433 281 L N -0.358 120.767 121.223 -0.163 0.000 2.651 281 L HA -0.224 4.116 4.340 -0.000 0.000 0.236 281 L C 1.974 178.834 176.870 -0.016 0.000 1.173 281 L CA 0.830 55.590 54.840 -0.133 0.000 0.843 281 L CB -0.387 41.595 42.059 -0.130 0.000 0.964 281 L HN 0.228 nan 8.230 nan 0.000 0.454 282 K N -0.022 120.386 120.400 0.012 0.000 2.361 282 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 282 K C 0.913 177.548 176.600 0.058 0.000 1.032 282 K CA 0.214 56.534 56.287 0.055 0.000 1.048 282 K CB 0.492 33.017 32.500 0.042 0.000 0.842 282 K HN 0.158 nan 8.250 nan 0.000 0.526 283 K N 0.556 120.984 120.400 0.045 0.000 2.576 283 K HA 0.237 4.556 4.320 -0.000 0.000 0.209 283 K C 0.325 176.967 176.600 0.070 0.000 1.049 283 K CA 0.078 56.404 56.287 0.065 0.000 1.140 283 K CB 0.750 33.293 32.500 0.071 0.000 0.871 283 K HN 0.054 nan 8.250 nan 0.000 0.479 284 L N -1.107 120.142 121.223 0.043 0.000 2.481 284 L HA 0.099 4.439 4.340 -0.000 0.000 0.253 284 L C 1.031 177.875 176.870 -0.044 0.000 1.071 284 L CA -0.192 54.663 54.840 0.026 0.000 1.189 284 L CB 0.112 42.155 42.059 -0.026 0.000 2.356 284 L HN 0.080 nan 8.230 nan 0.000 0.545 285 L N 2.790 123.933 121.223 -0.133 0.000 2.629 285 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 285 L C 0.885 177.859 176.870 0.174 0.000 1.151 285 L CA 0.325 54.969 54.840 -0.327 0.000 0.924 285 L CB 0.112 41.851 42.059 -0.534 0.000 1.137 285 L HN 0.102 nan 8.230 nan 0.000 0.457 286 V N -1.461 118.603 119.914 0.250 0.000 2.790 286 V HA -0.165 3.954 4.120 -0.000 0.000 0.304 286 V C 1.509 177.875 176.094 0.453 0.000 1.142 286 V CA 0.292 62.769 62.300 0.296 0.000 1.282 286 V CB 0.509 32.451 31.823 0.199 0.000 0.877 286 V HN 0.285 nan 8.190 nan 0.000 0.504 287 L N 2.155 123.561 121.223 0.305 0.000 2.313 287 L HA 0.180 4.520 4.340 -0.000 0.000 0.214 287 L C 1.064 177.947 176.870 0.023 0.000 1.119 287 L CA 1.317 56.257 54.840 0.166 0.000 0.809 287 L CB -0.094 42.024 42.059 0.099 0.000 0.933 287 L HN 1.017 nan 8.230 nan 0.000 0.449 288 N N -0.630 118.110 118.700 0.068 0.000 2.549 288 N HA 0.293 5.033 4.740 -0.000 0.000 0.290 288 N C -2.534 173.008 175.510 0.052 0.000 1.122 288 N CA -1.321 51.745 53.050 0.027 0.000 0.885 288 N CB 1.382 39.880 38.487 0.018 0.000 1.455 288 N HN -0.239 nan 8.380 nan 0.000 0.521 293 G N 0.844 109.688 108.800 0.073 0.000 3.299 293 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.251 293 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.251 293 G C -0.512 174.414 174.900 0.043 0.000 1.741 293 G CA 0.400 45.530 45.100 0.050 0.000 1.151 293 G HN 0.943 nan 8.290 nan 0.000 0.561 294 S N 1.226 116.952 115.700 0.044 0.000 2.422 294 S HA 0.606 5.076 4.470 -0.000 0.000 0.308 294 S C 1.746 176.373 174.600 0.045 0.000 1.097 294 S CA 0.214 58.434 58.200 0.035 0.000 1.099 294 S CB 0.916 64.133 63.200 0.029 0.000 0.976 294 S HN 0.894 nan 8.310 nan 0.000 0.471 295 L N 3.713 124.957 121.223 0.035 0.000 2.127 295 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 295 L C 2.328 179.222 176.870 0.040 0.000 1.089 295 L CA 1.336 56.197 54.840 0.035 0.000 0.757 295 L CB -0.591 41.485 42.059 0.027 0.000 0.899 295 L HN 0.537 nan 8.230 nan 0.000 0.434 296 E N -0.157 120.065 120.200 0.037 0.000 2.106 296 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 296 E C 2.253 178.880 176.600 0.044 0.000 0.984 296 E CA 0.921 57.343 56.400 0.037 0.000 0.806 296 E CB -0.096 29.620 29.700 0.027 0.000 0.750 296 E HN 0.478 nan 8.360 nan 0.000 0.458 297 Q N 0.031 119.860 119.800 0.048 0.000 1.984 297 Q HA -0.006 4.334 4.340 -0.000 0.000 0.196 297 Q C 2.177 178.223 176.000 0.076 0.000 0.975 297 Q CA 1.046 56.883 55.803 0.057 0.000 0.827 297 Q CB -0.106 28.666 28.738 0.056 0.000 0.894 297 Q HN 0.229 nan 8.270 nan 0.000 0.438 298 I N 0.412 121.035 120.570 0.088 0.000 2.229 298 I HA -0.394 3.776 4.170 -0.000 0.000 0.250 298 I C 2.337 178.529 176.117 0.125 0.000 1.096 298 I CA 1.298 62.673 61.300 0.125 0.000 1.358 298 I CB -0.278 37.802 38.000 0.133 0.000 1.047 298 I HN 0.354 nan 8.210 nan 0.000 0.422 299 M N 0.345 119.996 119.600 0.085 0.000 2.159 299 M HA -0.225 4.255 4.480 -0.000 0.000 0.263 299 M C 2.739 179.089 176.300 0.083 0.000 1.063 299 M CA 2.228 57.575 55.300 0.078 0.000 1.110 299 M CB -0.324 32.311 32.600 0.058 0.000 1.374 299 M HN 0.307 nan 8.290 nan 0.000 0.411 300 K N 0.097 120.542 120.400 0.076 0.000 2.288 300 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 300 K C 0.487 177.136 176.600 0.081 0.000 1.048 300 K CA 1.294 57.622 56.287 0.069 0.000 0.956 300 K CB -1.137 31.396 32.500 0.055 0.000 0.746 300 K HN 0.536 nan 8.250 nan 0.000 0.461 301 D N -0.485 119.979 120.400 0.107 0.000 2.429 301 D HA -0.051 4.589 4.640 -0.000 0.000 0.233 301 D C 1.312 177.689 176.300 0.128 0.000 1.202 301 D CA 0.308 54.384 54.000 0.127 0.000 0.879 301 D CB 0.711 41.614 40.800 0.171 0.000 1.212 301 D HN 0.377 nan 8.370 nan 0.000 0.465 302 R N 1.792 122.370 120.500 0.131 0.000 2.055 302 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 302 R C 2.072 178.447 176.300 0.125 0.000 1.143 302 R CA 1.188 57.351 56.100 0.106 0.000 0.945 302 R CB -0.626 29.733 30.300 0.098 0.000 0.841 302 R HN 0.654 nan 8.270 nan 0.000 0.429 303 W N 1.863 123.167 121.300 0.007 0.000 2.333 303 W HA -0.124 4.536 4.660 -0.000 0.000 0.316 303 W C 2.063 178.588 176.519 0.009 0.000 1.215 303 W CA 1.282 58.622 57.345 -0.009 0.000 1.278 303 W CB -0.116 29.329 29.460 -0.024 0.000 1.154 303 W HN -0.076 nan 8.180 nan 0.000 0.486 304 M N 0.468 120.222 119.600 0.258 0.000 2.337 304 M HA -0.229 4.250 4.480 -0.000 0.000 0.261 304 M C 0.624 176.891 176.300 -0.055 0.000 1.067 304 M CA 1.584 56.971 55.300 0.146 0.000 1.074 304 M CB -0.997 31.772 32.600 0.282 0.000 1.395 304 M HN 0.188 nan 8.290 nan 0.000 0.431 305 N N -0.322 118.333 118.700 -0.075 0.000 2.235 305 N HA 0.106 4.845 4.740 -0.000 0.000 0.231 305 N C -0.548 174.826 175.510 -0.227 0.000 1.177 305 N CA -0.030 52.961 53.050 -0.099 0.000 0.874 305 N CB 1.670 40.155 38.487 -0.003 0.000 1.097 305 N HN 0.041 nan 8.380 nan 0.000 0.518 306 V N 0.239 119.960 119.914 -0.322 0.000 2.637 306 V HA 0.315 4.434 4.120 -0.000 0.000 0.296 306 V C 1.355 177.156 176.094 -0.489 0.000 1.046 306 V CA 1.105 63.212 62.300 -0.322 0.000 1.066 306 V CB 1.025 32.678 31.823 -0.284 0.000 0.968 306 V HN 0.605 nan 8.190 nan 0.000 0.483 307 G N 3.657 112.222 108.800 -0.392 0.000 2.424 307 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.207 307 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.207 307 G C 0.162 174.866 174.900 -0.327 0.000 1.061 307 G CA 0.096 44.950 45.100 -0.411 0.000 0.657 307 G HN 0.978 nan 8.290 nan 0.000 0.508 308 H N 0.734 119.769 119.070 -0.058 0.000 2.541 308 H HA 0.657 5.213 4.556 -0.000 0.000 0.246 308 H C 0.436 175.747 175.328 -0.029 0.000 1.341 308 H CA -0.275 55.751 56.048 -0.038 0.000 1.469 308 H CB 1.184 30.925 29.762 -0.035 0.000 1.472 308 H HN 0.254 nan 8.280 nan 0.000 0.503 309 E N 1.733 121.942 120.200 0.014 0.000 2.274 309 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 309 E C 2.080 178.701 176.600 0.035 0.000 0.996 309 E CA 1.386 57.794 56.400 0.013 0.000 0.840 309 E CB 0.347 30.044 29.700 -0.005 0.000 0.772 309 E HN 0.858 nan 8.360 nan 0.000 0.491 310 E N 1.164 121.393 120.200 0.048 0.000 2.002 310 E HA 0.053 4.403 4.350 -0.000 0.000 0.196 310 E C 1.290 177.919 176.600 0.049 0.000 0.974 310 E CA 0.945 57.370 56.400 0.042 0.000 0.853 310 E CB -1.325 28.395 29.700 0.034 0.000 0.808 310 E HN 0.322 nan 8.360 nan 0.000 0.492 311 E N 1.727 121.959 120.200 0.054 0.000 1.855 311 E HA 0.267 4.617 4.350 -0.000 0.000 0.259 311 E C 0.056 176.690 176.600 0.056 0.000 1.229 311 E CA 0.558 56.975 56.400 0.029 0.000 1.042 311 E CB -1.192 28.494 29.700 -0.022 0.000 1.079 311 E HN 0.528 nan 8.360 nan 0.000 0.434 312 E N 2.462 122.695 120.200 0.055 0.000 2.227 312 E HA 0.311 4.660 4.350 -0.000 0.000 0.282 312 E C -0.305 176.331 176.600 0.060 0.000 1.015 312 E CA -0.874 55.568 56.400 0.070 0.000 0.823 312 E CB 0.849 30.582 29.700 0.056 0.000 1.081 312 E HN 0.426 nan 8.360 nan 0.000 0.396 313 L N 3.741 125.009 121.223 0.074 0.000 2.810 313 L HA -0.023 4.317 4.340 -0.000 0.000 0.279 313 L C 0.065 176.970 176.870 0.058 0.000 1.144 313 L CA 1.550 56.429 54.840 0.064 0.000 0.998 313 L CB -0.622 41.479 42.059 0.070 0.000 1.342 313 L HN 0.677 nan 8.230 nan 0.000 0.473 314 K N 5.443 125.876 120.400 0.055 0.000 2.238 314 K HA 0.824 5.144 4.320 -0.000 0.000 0.239 314 K C -2.587 174.054 176.600 0.069 0.000 0.987 314 K CA -1.616 54.700 56.287 0.049 0.000 0.857 314 K CB 0.046 32.565 32.500 0.031 0.000 1.154 314 K HN 0.437 nan 8.250 nan 0.000 0.439 315 P HA 0.058 nan 4.420 nan 0.000 0.269 315 P C -0.899 176.470 177.300 0.114 0.000 1.217 315 P CA -0.151 63.000 63.100 0.086 0.000 0.783 315 P CB 0.080 31.808 31.700 0.048 0.000 0.898 316 Y N 1.286 121.585 120.300 -0.001 0.000 2.335 316 Y HA 0.357 4.907 4.550 -0.000 0.000 0.331 316 Y C 0.565 176.429 175.900 -0.061 0.000 1.094 316 Y CA 0.257 58.347 58.100 -0.016 0.000 1.253 316 Y CB 0.327 38.793 38.460 0.009 0.000 1.203 316 Y HN 0.247 nan 8.280 nan 0.000 0.508 317 T N 3.618 117.873 114.554 -0.498 0.000 2.841 317 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 317 T C -0.851 173.456 174.700 -0.655 0.000 0.991 317 T CA -1.059 60.787 62.100 -0.424 0.000 0.966 317 T CB 0.663 69.384 68.868 -0.245 0.000 0.962 317 T HN 0.661 nan 8.240 nan 0.000 0.438 318 E N 4.114 124.099 120.200 -0.358 0.000 2.442 318 E HA 0.244 4.594 4.350 -0.000 0.000 0.262 318 E C -1.992 174.493 176.600 -0.190 0.000 1.004 318 E CA -1.250 55.035 56.400 -0.192 0.000 0.928 318 E CB -0.142 29.587 29.700 0.049 0.000 0.937 318 E HN 0.520 nan 8.360 nan 0.000 0.446 319 P HA 0.034 nan 4.420 nan 0.000 0.275 319 P C -0.844 176.411 177.300 -0.075 0.000 1.270 319 P CA -0.348 62.697 63.100 -0.092 0.000 0.791 319 P CB 0.431 32.108 31.700 -0.039 0.000 1.089 320 D N 0.879 121.228 120.400 -0.085 0.000 2.339 320 D HA 0.140 4.779 4.640 -0.000 0.000 0.256 320 D C -1.801 174.406 176.300 -0.155 0.000 1.214 320 D CA -0.811 53.121 54.000 -0.113 0.000 0.877 320 D CB -0.553 40.183 40.800 -0.106 0.000 1.111 320 D HN 0.223 nan 8.370 nan 0.000 0.478 321 P HA 0.007 nan 4.420 nan 0.000 0.264 321 P C -0.521 176.470 177.300 -0.515 0.000 1.183 321 P CA -0.066 62.809 63.100 -0.376 0.000 0.763 321 P CB 0.641 31.956 31.700 -0.642 0.000 0.807 322 D N 2.450 122.693 120.400 -0.263 0.000 2.454 322 D HA 0.170 4.810 4.640 -0.000 0.000 0.225 322 D C -0.068 176.312 176.300 0.132 0.000 1.081 322 D CA -0.608 53.322 54.000 -0.117 0.000 0.864 322 D CB -0.234 40.579 40.800 0.021 0.000 1.040 322 D HN 0.253 nan 8.370 nan 0.000 0.517 323 F N 1.939 121.908 119.950 0.032 0.000 2.727 323 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 323 F C 0.818 176.568 175.800 -0.083 0.000 1.097 323 F CA -0.411 57.523 58.000 -0.109 0.000 1.330 323 F CB 0.379 39.273 39.000 -0.176 0.000 1.084 323 F HN 0.167 nan 8.300 nan 0.000 0.578 324 N N 0.080 118.899 118.700 0.197 0.000 2.480 324 N HA 0.001 4.741 4.740 -0.000 0.000 0.281 324 N C -0.909 174.696 175.510 0.158 0.000 1.381 324 N CA -0.197 52.939 53.050 0.143 0.000 0.903 324 N CB 0.139 38.675 38.487 0.082 0.000 1.274 324 N HN -0.052 nan 8.380 nan 0.000 0.505 325 D N 0.617 121.171 120.400 0.256 0.000 2.346 325 D HA -0.044 4.596 4.640 -0.000 0.000 0.267 325 D C 1.533 177.917 176.300 0.141 0.000 1.320 325 D CA 0.223 54.325 54.000 0.169 0.000 0.951 325 D CB 0.712 41.589 40.800 0.128 0.000 1.079 325 D HN 0.306 nan 8.370 nan 0.000 0.509 326 T N 1.742 116.348 114.554 0.088 0.000 2.929 326 T HA -0.165 4.184 4.350 -0.000 0.000 0.271 326 T C 1.537 176.274 174.700 0.061 0.000 1.085 326 T CA 1.076 63.220 62.100 0.073 0.000 1.125 326 T CB -0.083 68.815 68.868 0.051 0.000 0.874 326 T HN 0.341 nan 8.240 nan 0.000 0.494 327 K N 0.469 120.894 120.400 0.042 0.000 2.001 327 K HA 0.058 4.377 4.320 -0.000 0.000 0.208 327 K C 2.863 179.471 176.600 0.014 0.000 1.048 327 K CA 1.176 57.474 56.287 0.020 0.000 0.932 327 K CB -0.128 32.371 32.500 -0.000 0.000 0.715 327 K HN 0.336 nan 8.250 nan 0.000 0.437 328 R N 0.563 121.057 120.500 -0.010 0.000 2.096 328 R HA -0.065 4.274 4.340 -0.000 0.000 0.235 328 R C 2.325 178.670 176.300 0.075 0.000 1.127 328 R CA 1.160 57.235 56.100 -0.040 0.000 0.968 328 R CB -0.357 29.781 30.300 -0.270 0.000 0.861 328 R HN 0.174 nan 8.270 nan 0.000 0.440 329 I N 1.017 121.675 120.570 0.146 0.000 2.202 329 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 329 I C 1.516 177.695 176.117 0.103 0.000 1.091 329 I CA 1.350 62.739 61.300 0.147 0.000 1.368 329 I CB -0.209 37.873 38.000 0.136 0.000 1.058 329 I HN 0.055 nan 8.210 nan 0.000 0.410 330 D N 0.833 121.279 120.400 0.077 0.000 2.123 330 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 330 D C 2.197 178.537 176.300 0.068 0.000 0.992 330 D CA 1.385 55.423 54.000 0.063 0.000 0.833 330 D CB -0.263 40.564 40.800 0.044 0.000 0.954 330 D HN 0.319 nan 8.370 nan 0.000 0.455 331 I N 0.118 120.727 120.570 0.065 0.000 2.226 331 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 331 I C 2.403 178.592 176.117 0.121 0.000 1.100 331 I CA 0.948 62.289 61.300 0.069 0.000 1.374 331 I CB -0.160 37.868 38.000 0.047 0.000 1.057 331 I HN -0.018 nan 8.210 nan 0.000 0.413 332 M N -0.612 119.085 119.600 0.161 0.000 2.319 332 M HA -0.125 4.354 4.480 -0.000 0.000 0.265 332 M C 2.311 178.832 176.300 0.368 0.000 1.068 332 M CA 1.057 56.543 55.300 0.311 0.000 1.118 332 M CB -0.059 32.645 32.600 0.173 0.000 1.395 332 M HN 0.107 nan 8.290 nan 0.000 0.435 333 V N 0.093 120.126 119.914 0.199 0.000 2.244 333 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 333 V C 2.240 178.382 176.094 0.080 0.000 1.042 333 V CA 2.289 64.670 62.300 0.135 0.000 1.006 333 V CB -0.780 31.095 31.823 0.087 0.000 0.641 333 V HN 0.441 nan 8.190 nan 0.000 0.446 334 T N -0.277 114.315 114.554 0.064 0.000 2.822 334 T HA -0.242 4.108 4.350 -0.000 0.000 0.270 334 T C 1.718 176.426 174.700 0.013 0.000 1.064 334 T CA 1.617 63.735 62.100 0.030 0.000 1.131 334 T CB -0.302 68.585 68.868 0.031 0.000 0.858 334 T HN 0.291 nan 8.240 nan 0.000 0.483 335 M N -0.225 119.401 119.600 0.044 0.000 2.476 335 M HA 0.109 4.589 4.480 -0.000 0.000 0.262 335 M C 2.008 178.214 176.300 -0.157 0.000 1.079 335 M CA 0.990 56.285 55.300 -0.009 0.000 1.104 335 M CB 0.124 32.798 32.600 0.124 0.000 1.409 335 M HN 0.550 nan 8.290 nan 0.000 0.467 336 G N -0.354 108.372 108.800 -0.122 0.000 2.253 336 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 336 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 336 G C 0.075 174.846 174.900 -0.215 0.000 0.997 336 G CA -0.644 44.331 45.100 -0.208 0.000 0.640 336 G HN 0.336 nan 8.290 nan 0.000 0.496 337 F N 1.749 121.697 119.950 -0.003 0.000 2.440 337 F HA 0.621 5.148 4.527 -0.000 0.000 0.323 337 F C 1.002 176.801 175.800 -0.001 0.000 1.192 337 F CA 0.239 58.238 58.000 -0.002 0.000 1.252 337 F CB 0.880 39.885 39.000 0.008 0.000 1.214 337 F HN 0.303 nan 8.300 nan 0.000 0.578 338 A N 1.536 124.483 122.820 0.211 0.000 2.324 338 A HA 0.486 4.806 4.320 -0.000 0.000 0.330 338 A C 1.091 178.726 177.584 0.084 0.000 1.165 338 A CA -0.759 51.342 52.037 0.107 0.000 0.813 338 A CB 1.034 20.074 19.000 0.066 0.000 1.197 338 A HN 0.923 nan 8.150 nan 0.000 0.484 339 R N 0.843 121.376 120.500 0.055 0.000 2.133 339 R HA -0.205 4.135 4.340 -0.000 0.000 0.247 339 R C 1.214 177.516 176.300 0.003 0.000 1.151 339 R CA 2.610 58.725 56.100 0.026 0.000 0.971 339 R CB -0.207 30.109 30.300 0.027 0.000 0.866 339 R HN 0.928 nan 8.270 nan 0.000 0.447 340 D N 0.392 120.797 120.400 0.009 0.000 2.108 340 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 340 D C 1.690 177.978 176.300 -0.019 0.000 0.995 340 D CA 2.105 56.103 54.000 -0.004 0.000 0.834 340 D CB -0.584 40.218 40.800 0.003 0.000 0.967 340 D HN 0.622 nan 8.370 nan 0.000 0.446 341 E N 1.272 121.472 120.200 -0.000 0.000 2.077 341 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 341 E C 2.556 179.116 176.600 -0.066 0.000 0.989 341 E CA 0.648 57.043 56.400 -0.008 0.000 0.800 341 E CB -0.568 29.159 29.700 0.046 0.000 0.746 341 E HN 0.299 nan 8.360 nan 0.000 0.452 342 I N 1.642 122.163 120.570 -0.082 0.000 2.068 342 I HA -0.343 3.826 4.170 -0.000 0.000 0.238 342 I C 2.412 178.382 176.117 -0.245 0.000 1.046 342 I CA 1.913 63.100 61.300 -0.188 0.000 1.306 342 I CB -0.583 37.322 38.000 -0.159 0.000 1.023 342 I HN 0.167 nan 8.210 nan 0.000 0.399 343 N N 0.542 119.137 118.700 -0.176 0.000 2.149 343 N HA -0.240 4.499 4.740 -0.000 0.000 0.188 343 N C 1.545 176.939 175.510 -0.194 0.000 1.019 343 N CA 1.516 54.457 53.050 -0.182 0.000 0.857 343 N CB -0.109 38.327 38.487 -0.084 0.000 0.997 343 N HN 0.315 nan 8.380 nan 0.000 0.426 344 D N 0.045 120.361 120.400 -0.141 0.000 2.081 344 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 344 D C 1.803 177.999 176.300 -0.174 0.000 0.986 344 D CA 1.530 55.458 54.000 -0.119 0.000 0.837 344 D CB -0.588 40.169 40.800 -0.072 0.000 0.985 344 D HN 0.247 nan 8.370 nan 0.000 0.448 345 A N 0.364 123.076 122.820 -0.180 0.000 2.009 345 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 345 A C 2.628 180.001 177.584 -0.352 0.000 1.175 345 A CA 1.682 53.589 52.037 -0.217 0.000 0.651 345 A CB -0.819 18.062 19.000 -0.198 0.000 0.815 345 A HN 0.412 nan 8.150 nan 0.000 0.459 346 L N -0.565 120.357 121.223 -0.502 0.000 2.071 346 L HA -0.039 4.300 4.340 -0.000 0.000 0.201 346 L C 2.622 178.955 176.870 -0.895 0.000 1.076 346 L CA 1.229 55.535 54.840 -0.890 0.000 0.755 346 L CB -0.567 40.716 42.059 -1.293 0.000 0.915 346 L HN 0.622 nan 8.230 nan 0.000 0.445 347 I N -2.020 118.220 120.570 -0.550 0.000 2.264 347 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 347 I C 1.519 177.571 176.117 -0.108 0.000 1.111 347 I CA 1.695 62.887 61.300 -0.181 0.000 1.382 347 I CB -0.640 37.354 38.000 -0.011 0.000 1.060 347 I HN 0.321 nan 8.210 nan 0.000 0.418 348 N N 1.200 119.818 118.700 -0.136 0.000 2.461 348 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 348 N C -0.155 175.316 175.510 -0.065 0.000 1.134 348 N CA 0.286 53.294 53.050 -0.070 0.000 0.878 348 N CB -0.091 38.365 38.487 -0.051 0.000 0.972 348 N HN 0.452 nan 8.380 nan 0.000 0.456 349 Q N 0.102 119.814 119.800 -0.147 0.000 2.437 349 Q HA -0.203 4.137 4.340 -0.000 0.000 0.354 349 Q C 0.700 176.650 176.000 -0.084 0.000 1.402 349 Q CA 0.570 56.278 55.803 -0.158 0.000 1.020 349 Q CB -1.101 27.637 28.738 0.001 0.000 1.220 349 Q HN 0.312 nan 8.270 nan 0.000 0.368 350 K N -0.586 119.726 120.400 -0.146 0.000 2.217 350 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 350 K C -0.016 176.642 176.600 0.095 0.000 1.051 350 K CA 0.666 56.938 56.287 -0.024 0.000 0.952 350 K CB 0.086 32.546 32.500 -0.066 0.000 0.736 350 K HN 0.450 nan 8.250 nan 0.000 0.453 351 Y N 0.881 121.188 120.300 0.012 0.000 3.225 351 Y HA -0.318 4.232 4.550 -0.000 0.000 0.211 351 Y C -0.397 175.542 175.900 0.066 0.000 1.223 351 Y CA 0.607 58.737 58.100 0.049 0.000 1.284 351 Y CB -2.242 36.253 38.460 0.059 0.000 1.367 351 Y HN 0.377 nan 8.280 nan 0.000 0.566 352 D N -1.674 118.793 120.400 0.112 0.000 2.506 352 D HA 0.358 4.998 4.640 -0.000 0.000 0.254 352 D C 1.088 177.443 176.300 0.092 0.000 1.089 352 D CA -0.202 53.864 54.000 0.111 0.000 1.050 352 D CB 0.387 41.231 40.800 0.073 0.000 1.221 352 D HN 0.285 nan 8.370 nan 0.000 0.589 353 E N -0.469 119.802 120.200 0.118 0.000 2.130 353 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 353 E C 1.811 178.442 176.600 0.052 0.000 0.998 353 E CA 1.300 57.785 56.400 0.141 0.000 0.806 353 E CB -0.523 29.283 29.700 0.176 0.000 0.738 353 E HN 0.238 nan 8.360 nan 0.000 0.459 354 V N 1.450 121.340 119.914 -0.040 0.000 2.270 354 V HA -0.295 3.824 4.120 -0.000 0.000 0.245 354 V C 2.548 178.475 176.094 -0.279 0.000 1.043 354 V CA 2.177 64.282 62.300 -0.325 0.000 1.014 354 V CB -0.552 31.126 31.823 -0.242 0.000 0.645 354 V HN 0.355 nan 8.190 nan 0.000 0.447 355 M N 0.277 119.766 119.600 -0.184 0.000 2.065 355 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 355 M C 2.252 178.505 176.300 -0.077 0.000 1.069 355 M CA 2.413 57.607 55.300 -0.177 0.000 1.110 355 M CB -0.425 32.024 32.600 -0.251 0.000 1.328 355 M HN 0.326 nan 8.290 nan 0.000 0.405 356 A N -0.223 122.576 122.820 -0.035 0.000 1.915 356 A HA -0.250 4.069 4.320 -0.000 0.000 0.220 356 A C 2.106 179.599 177.584 -0.151 0.000 1.198 356 A CA 2.741 54.770 52.037 -0.015 0.000 0.647 356 A CB -1.560 17.489 19.000 0.082 0.000 0.825 356 A HN 0.643 nan 8.150 nan 0.000 0.456 357 T N -2.378 112.094 114.554 -0.137 0.000 2.857 357 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 357 T C 1.738 176.368 174.700 -0.117 0.000 1.048 357 T CA 1.400 63.422 62.100 -0.131 0.000 1.139 357 T CB -0.330 68.489 68.868 -0.081 0.000 0.874 357 T HN 0.551 nan 8.240 nan 0.000 0.455 358 Y N 1.748 121.912 120.300 -0.226 0.000 2.145 358 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 358 Y C 1.977 177.811 175.900 -0.111 0.000 1.145 358 Y CA 0.980 58.983 58.100 -0.161 0.000 1.148 358 Y CB -0.387 37.972 38.460 -0.168 0.000 0.981 358 Y HN 0.178 nan 8.280 nan 0.000 0.507 359 I N -0.513 120.040 120.570 -0.028 0.000 2.179 359 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 359 I C 2.235 178.215 176.117 -0.229 0.000 1.088 359 I CA 1.457 62.718 61.300 -0.065 0.000 1.357 359 I CB -0.594 37.450 38.000 0.074 0.000 1.051 359 I HN 0.222 nan 8.210 nan 0.000 0.409 360 L N 0.318 121.331 121.223 -0.349 0.000 2.201 360 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 360 L C 2.450 179.171 176.870 -0.248 0.000 1.105 360 L CA 0.807 55.385 54.840 -0.437 0.000 0.775 360 L CB -0.337 41.386 42.059 -0.561 0.000 0.913 360 L HN 0.281 nan 8.230 nan 0.000 0.440 361 L N -0.432 120.663 121.223 -0.213 0.000 2.353 361 L HA -0.132 4.208 4.340 -0.000 0.000 0.220 361 L C 2.091 178.859 176.870 -0.171 0.000 1.133 361 L CA 1.079 55.819 54.840 -0.167 0.000 0.798 361 L CB -0.533 41.421 42.059 -0.175 0.000 0.922 361 L HN 0.316 nan 8.230 nan 0.000 0.445 362 G N -1.678 107.007 108.800 -0.192 0.000 3.062 362 G HA2 0.062 4.022 3.960 -0.000 0.000 0.228 362 G HA3 0.062 4.022 3.960 -0.000 0.000 0.228 362 G C 0.463 175.318 174.900 -0.075 0.000 1.094 362 G CA -0.345 44.667 45.100 -0.147 0.000 0.782 362 G HN -0.046 nan 8.290 nan 0.000 0.541 363 R N 0.912 121.366 120.500 -0.076 0.000 2.368 363 R HA 0.682 5.022 4.340 -0.000 0.000 0.302 363 R C 0.458 176.740 176.300 -0.030 0.000 1.002 363 R CA -0.572 55.512 56.100 -0.027 0.000 0.929 363 R CB 0.837 31.116 30.300 -0.035 0.000 1.073 363 R HN 0.290 nan 8.270 nan 0.000 0.464 364 K N 0.000 120.396 120.400 -0.006 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 364 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543