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 1r45_1_D DATA FIRST_RESID 45 DATA SEQUENCE TFTEFTNVEE AKKWGNAQYK KYGLSKPEQE AIKFYTRDAS KINGPLRANQ DATA SEQUENCE GNENGLPADI LQKVKLIDQS FSKMKMPQNI ILFRGDDPAY LGPEFQDKIL DATA SEQUENCE NKDGTINKTV FEQVKAKFLK KDRTEYGYIS TSLMSAQFGG RPIVTKFKVT DATA SEQUENCE NGSKGGYIDP ISYFPGQLEV LLPRNNSYYI SDMQISPNNR QIMITAMIFK 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.620 174.700 -0.134 0.000 1.109 45 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 45 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 46 F N 2.412 122.331 119.950 -0.052 0.000 2.424 46 F HA 0.370 4.896 4.527 -0.003 0.000 0.356 46 F C 1.518 177.240 175.800 -0.129 0.000 1.110 46 F CA -0.253 57.701 58.000 -0.076 0.000 1.161 46 F CB 0.874 39.837 39.000 -0.061 0.000 1.115 46 F HN 0.333 nan 8.300 nan 0.000 0.507 47 T N 3.505 118.020 114.554 -0.064 0.000 2.867 47 T HA 0.021 4.369 4.350 -0.003 0.000 0.297 47 T C -0.055 174.491 174.700 -0.257 0.000 0.989 47 T CA -0.033 61.916 62.100 -0.253 0.000 1.159 47 T CB 0.131 68.713 68.868 -0.477 0.000 0.928 47 T HN 0.547 nan 8.240 nan 0.000 0.538 48 E N 3.149 123.214 120.200 -0.225 0.000 2.145 48 E HA 0.321 4.670 4.350 -0.003 0.000 0.262 48 E C -0.968 175.552 176.600 -0.135 0.000 0.883 48 E CA -0.685 55.664 56.400 -0.086 0.000 0.748 48 E CB 0.510 30.260 29.700 0.083 0.000 1.140 48 E HN 0.401 nan 8.360 nan 0.000 0.417 49 F N 2.248 122.221 119.950 0.039 0.000 2.495 49 F HA 0.110 4.636 4.527 -0.003 0.000 0.365 49 F C 1.674 177.509 175.800 0.059 0.000 1.090 49 F CA 0.299 58.316 58.000 0.027 0.000 1.235 49 F CB 1.415 40.417 39.000 0.004 0.000 1.119 49 F HN 0.479 nan 8.300 nan 0.000 0.562 50 T N -1.534 113.145 114.554 0.209 0.000 3.111 50 T HA 0.164 4.512 4.350 -0.003 0.000 0.284 50 T C -0.102 174.651 174.700 0.088 0.000 0.983 50 T CA -0.494 61.671 62.100 0.109 0.000 0.900 50 T CB -0.368 68.537 68.868 0.062 0.000 1.132 50 T HN 0.583 nan 8.240 nan 0.000 0.531 51 N N 0.351 119.128 118.700 0.127 0.000 2.287 51 N HA 0.229 4.968 4.740 -0.003 0.000 0.289 51 N C 0.543 176.093 175.510 0.066 0.000 1.066 51 N CA -0.465 52.633 53.050 0.080 0.000 0.841 51 N CB 2.608 41.140 38.487 0.074 0.000 1.599 51 N HN -0.134 nan 8.380 nan 0.000 0.476 52 V N 3.489 123.421 119.914 0.030 0.000 2.332 52 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 52 V C 2.144 178.237 176.094 -0.003 0.000 1.055 52 V CA 1.928 64.235 62.300 0.011 0.000 1.038 52 V CB -0.558 31.269 31.823 0.006 0.000 0.651 52 V HN 0.729 nan 8.190 nan 0.000 0.450 53 E N -0.064 120.143 120.200 0.012 0.000 2.058 53 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 53 E C 2.253 178.856 176.600 0.005 0.000 0.997 53 E CA 1.673 58.078 56.400 0.010 0.000 0.801 53 E CB -0.205 29.508 29.700 0.021 0.000 0.746 53 E HN 0.680 nan 8.360 nan 0.000 0.450 54 E N 0.507 120.733 120.200 0.044 0.000 2.077 54 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 54 E C 2.123 178.646 176.600 -0.127 0.000 0.989 54 E CA 0.874 57.331 56.400 0.096 0.000 0.800 54 E CB -0.149 29.708 29.700 0.261 0.000 0.746 54 E HN 0.256 nan 8.360 nan 0.000 0.452 55 A N 1.760 124.399 122.820 -0.303 0.000 1.877 55 A HA -0.237 4.082 4.320 -0.003 0.000 0.216 55 A C 1.985 179.269 177.584 -0.500 0.000 1.186 55 A CA 1.578 53.129 52.037 -0.811 0.000 0.620 55 A CB -0.322 18.459 19.000 -0.365 0.000 0.822 55 A HN 0.044 nan 8.150 nan 0.000 0.443 56 K N -0.458 119.814 120.400 -0.213 0.000 2.097 56 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 56 K C 2.219 178.727 176.600 -0.154 0.000 1.049 56 K CA 1.540 57.755 56.287 -0.120 0.000 0.933 56 K CB -0.140 32.356 32.500 -0.007 0.000 0.717 56 K HN 0.514 nan 8.250 nan 0.000 0.442 57 K N 0.287 120.625 120.400 -0.103 0.000 2.009 57 K HA -0.225 4.093 4.320 -0.003 0.000 0.210 57 K C 1.991 178.550 176.600 -0.068 0.000 1.049 57 K CA 1.788 58.045 56.287 -0.050 0.000 0.929 57 K CB -0.258 32.255 32.500 0.020 0.000 0.714 57 K HN 0.262 nan 8.250 nan 0.000 0.440 58 W N 0.825 121.974 121.300 -0.251 0.000 2.355 58 W HA -0.094 4.565 4.660 -0.002 0.000 0.309 58 W C 1.809 178.137 176.519 -0.320 0.000 1.206 58 W CA 2.080 59.315 57.345 -0.183 0.000 1.284 58 W CB -0.667 28.786 29.460 -0.012 0.000 1.145 58 W HN 0.205 nan 8.180 nan 0.000 0.502 59 G N 0.574 109.169 108.800 -0.342 0.000 2.421 59 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.216 59 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.216 59 G C 1.413 175.913 174.900 -0.666 0.000 1.171 59 G CA 1.291 45.741 45.100 -1.083 0.000 0.775 59 G HN 0.255 nan 8.290 nan 0.000 0.543 60 N N 1.236 119.731 118.700 -0.342 0.000 2.188 60 N HA -0.053 4.685 4.740 -0.003 0.000 0.184 60 N C 2.487 177.917 175.510 -0.133 0.000 1.018 60 N CA 1.169 54.183 53.050 -0.059 0.000 0.858 60 N CB -0.471 38.005 38.487 -0.020 0.000 0.989 60 N HN 0.311 nan 8.380 nan 0.000 0.426 61 A N 1.156 123.821 122.820 -0.258 0.000 1.908 61 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 61 A C 2.187 179.543 177.584 -0.379 0.000 1.181 61 A CA 1.234 53.106 52.037 -0.275 0.000 0.627 61 A CB -0.356 18.482 19.000 -0.270 0.000 0.818 61 A HN 0.138 nan 8.150 nan 0.000 0.445 62 Q N -1.570 117.876 119.800 -0.589 0.000 2.046 62 Q HA -0.153 4.185 4.340 -0.003 0.000 0.200 62 Q C 1.954 177.460 176.000 -0.824 0.000 0.975 62 Q CA 1.838 57.278 55.803 -0.606 0.000 0.836 62 Q CB -0.790 27.511 28.738 -0.729 0.000 0.896 62 Q HN 0.852 nan 8.270 nan 0.000 0.428 63 Y N 1.839 121.643 120.300 -0.827 0.000 2.193 63 Y HA -0.261 4.288 4.550 -0.002 0.000 0.285 63 Y C 1.823 177.302 175.900 -0.702 0.000 1.166 63 Y CA 1.608 59.095 58.100 -1.022 0.000 1.181 63 Y CB 0.072 38.389 38.460 -0.238 0.000 0.976 63 Y HN -0.073 nan 8.280 nan 0.000 0.520 64 K N 0.986 121.144 120.400 -0.404 0.000 2.160 64 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 64 K C 1.664 178.047 176.600 -0.362 0.000 1.047 64 K CA 1.713 57.821 56.287 -0.298 0.000 0.930 64 K CB -0.295 32.120 32.500 -0.141 0.000 0.720 64 K HN 0.481 nan 8.250 nan 0.000 0.450 65 K N -0.832 119.324 120.400 -0.406 0.000 2.426 65 K HA 0.001 4.319 4.320 -0.003 0.000 0.193 65 K C 1.603 178.146 176.600 -0.094 0.000 1.028 65 K CA 0.219 56.377 56.287 -0.214 0.000 1.047 65 K CB 0.056 32.474 32.500 -0.138 0.000 0.821 65 K HN 0.034 nan 8.250 nan 0.000 0.513 66 Y N 0.759 120.899 120.300 -0.267 0.000 2.184 66 Y HA 0.021 4.570 4.550 -0.003 0.000 0.290 66 Y C 1.819 177.600 175.900 -0.199 0.000 1.129 66 Y CA 0.688 58.647 58.100 -0.234 0.000 1.144 66 Y CB -0.899 37.376 38.460 -0.308 0.000 0.995 66 Y HN 0.232 nan 8.280 nan 0.000 0.513 67 G N 0.838 109.590 108.800 -0.079 0.000 2.272 67 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.280 67 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.280 67 G C -0.089 174.783 174.900 -0.046 0.000 1.067 67 G CA 0.139 45.199 45.100 -0.068 0.000 0.902 67 G HN 0.268 nan 8.290 nan 0.000 0.500 68 L N 0.803 121.997 121.223 -0.048 0.000 2.485 68 L HA 0.342 4.681 4.340 -0.003 0.000 0.275 68 L C 1.597 178.453 176.870 -0.023 0.000 1.207 68 L CA 0.263 55.081 54.840 -0.037 0.000 0.855 68 L CB 0.534 42.583 42.059 -0.016 0.000 1.114 68 L HN 0.559 nan 8.230 nan 0.000 0.485 69 S N 1.850 117.534 115.700 -0.027 0.000 2.624 69 S HA 0.109 4.577 4.470 -0.003 0.000 0.263 69 S C 0.908 175.505 174.600 -0.006 0.000 1.287 69 S CA -0.521 57.670 58.200 -0.016 0.000 0.990 69 S CB 1.354 64.542 63.200 -0.020 0.000 0.950 69 S HN 0.745 nan 8.310 nan 0.000 0.561 70 K N 1.089 121.488 120.400 -0.001 0.000 2.009 70 K HA -0.059 4.259 4.320 -0.003 0.000 0.210 70 K C -1.018 175.583 176.600 0.001 0.000 1.049 70 K CA 1.673 57.963 56.287 0.005 0.000 0.929 70 K CB -1.437 31.066 32.500 0.004 0.000 0.714 70 K HN 0.476 nan 8.250 nan 0.000 0.440 71 P HA -0.126 nan 4.420 nan 0.000 0.217 71 P C 0.436 177.725 177.300 -0.018 0.000 1.150 71 P CA 1.387 64.479 63.100 -0.013 0.000 0.832 71 P CB 0.050 31.739 31.700 -0.017 0.000 0.787 72 E N -0.379 119.805 120.200 -0.026 0.000 2.051 72 E HA -0.206 4.143 4.350 -0.003 0.000 0.192 72 E C 2.197 178.776 176.600 -0.034 0.000 0.991 72 E CA 1.027 57.398 56.400 -0.049 0.000 0.799 72 E CB -0.388 29.269 29.700 -0.073 0.000 0.748 72 E HN 0.386 nan 8.360 nan 0.000 0.449 73 Q N 0.580 120.378 119.800 -0.004 0.000 2.084 73 Q HA -0.200 4.139 4.340 -0.003 0.000 0.202 73 Q C 2.057 178.081 176.000 0.040 0.000 0.978 73 Q CA 1.262 57.082 55.803 0.027 0.000 0.844 73 Q CB -0.063 28.704 28.738 0.049 0.000 0.898 73 Q HN 0.328 nan 8.270 nan 0.000 0.426 74 E N 0.581 120.802 120.200 0.036 0.000 2.051 74 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 74 E C 2.001 178.658 176.600 0.095 0.000 0.991 74 E CA 1.008 57.444 56.400 0.059 0.000 0.799 74 E CB -0.148 29.571 29.700 0.031 0.000 0.748 74 E HN 0.359 nan 8.360 nan 0.000 0.449 75 A N 1.090 123.940 122.820 0.050 0.000 1.877 75 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 75 A C 2.181 179.851 177.584 0.143 0.000 1.186 75 A CA 1.169 53.247 52.037 0.070 0.000 0.620 75 A CB -0.596 18.403 19.000 -0.002 0.000 0.822 75 A HN 0.144 nan 8.150 nan 0.000 0.443 76 I N -0.629 119.972 120.570 0.052 0.000 2.226 76 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 76 I C 2.550 178.766 176.117 0.166 0.000 1.100 76 I CA 1.856 63.182 61.300 0.044 0.000 1.374 76 I CB -0.218 37.750 38.000 -0.052 0.000 1.057 76 I HN 0.377 nan 8.210 nan 0.000 0.413 77 K N 0.857 121.343 120.400 0.144 0.000 2.057 77 K HA -0.253 4.065 4.320 -0.003 0.000 0.207 77 K C 2.251 178.962 176.600 0.185 0.000 1.049 77 K CA 1.696 58.075 56.287 0.153 0.000 0.931 77 K CB -0.266 32.308 32.500 0.124 0.000 0.714 77 K HN 0.160 nan 8.250 nan 0.000 0.440 78 F N 0.733 120.727 119.950 0.074 0.000 2.095 78 F HA -0.288 4.238 4.527 -0.002 0.000 0.298 78 F C 2.143 177.975 175.800 0.053 0.000 1.104 78 F CA 1.889 59.915 58.000 0.043 0.000 1.232 78 F CB -0.669 38.359 39.000 0.047 0.000 0.987 78 F HN 0.179 nan 8.300 nan 0.000 0.475 79 Y N 1.406 121.780 120.300 0.123 0.000 2.128 79 Y HA -0.279 4.270 4.550 -0.003 0.000 0.284 79 Y C 2.769 178.644 175.900 -0.041 0.000 1.154 79 Y CA 2.633 60.752 58.100 0.031 0.000 1.149 79 Y CB -1.068 37.426 38.460 0.058 0.000 0.976 79 Y HN 0.220 nan 8.280 nan 0.000 0.505 80 T N -1.507 113.102 114.554 0.091 0.000 2.962 80 T HA -0.168 4.181 4.350 -0.003 0.000 0.270 80 T C 1.998 176.697 174.700 -0.001 0.000 1.088 80 T CA 1.201 63.336 62.100 0.058 0.000 1.127 80 T CB -0.514 68.479 68.868 0.209 0.000 0.883 80 T HN 0.446 nan 8.240 nan 0.000 0.493 81 R N 1.476 121.828 120.500 -0.246 0.000 2.096 81 R HA -0.076 4.262 4.340 -0.003 0.000 0.235 81 R C -0.161 175.965 176.300 -0.289 0.000 1.127 81 R CA 1.689 57.442 56.100 -0.578 0.000 0.968 81 R CB 0.045 29.771 30.300 -0.958 0.000 0.861 81 R HN 0.414 nan 8.270 nan 0.000 0.440 82 D N -2.148 118.044 120.400 -0.348 0.000 2.362 82 D HA 0.115 4.754 4.640 -0.003 0.000 0.228 82 D C -0.185 175.904 176.300 -0.352 0.000 1.326 82 D CA 0.209 54.043 54.000 -0.276 0.000 0.927 82 D CB 1.007 41.648 40.800 -0.265 0.000 1.501 82 D HN 0.103 nan 8.370 nan 0.000 0.519 83 A N 1.879 124.452 122.820 -0.411 0.000 2.019 83 A HA -0.118 4.200 4.320 -0.003 0.000 0.219 83 A C 2.044 179.507 177.584 -0.202 0.000 1.164 83 A CA 1.932 53.595 52.037 -0.624 0.000 0.644 83 A CB -0.352 18.205 19.000 -0.738 0.000 0.805 83 A HN 0.612 nan 8.150 nan 0.000 0.449 84 S N -0.421 115.212 115.700 -0.111 0.000 2.469 84 S HA -0.122 4.346 4.470 -0.003 0.000 0.238 84 S C 1.631 176.245 174.600 0.023 0.000 0.998 84 S CA 1.212 59.406 58.200 -0.010 0.000 0.957 84 S CB -0.193 63.002 63.200 -0.008 0.000 0.764 84 S HN 0.432 nan 8.310 nan 0.000 0.514 85 K N 0.927 121.320 120.400 -0.012 0.000 2.288 85 K HA 0.267 4.586 4.320 -0.003 0.000 0.201 85 K C 1.701 178.405 176.600 0.173 0.000 1.048 85 K CA 0.737 57.061 56.287 0.061 0.000 0.956 85 K CB -0.311 32.194 32.500 0.009 0.000 0.746 85 K HN 0.534 nan 8.250 nan 0.000 0.461 86 I N 0.200 120.898 120.570 0.213 0.000 3.194 86 I HA -0.078 4.091 4.170 -0.003 0.000 0.271 86 I C 1.363 177.655 176.117 0.292 0.000 1.150 86 I CA 0.116 61.614 61.300 0.329 0.000 1.440 86 I CB 0.065 38.387 38.000 0.537 0.000 1.276 86 I HN -0.019 nan 8.210 nan 0.000 0.457 87 N N 1.496 120.373 118.700 0.295 0.000 2.188 87 N HA -0.088 4.650 4.740 -0.003 0.000 0.184 87 N C 1.823 177.431 175.510 0.163 0.000 1.018 87 N CA 1.442 54.643 53.050 0.251 0.000 0.858 87 N CB -0.642 38.006 38.487 0.268 0.000 0.989 87 N HN 0.372 nan 8.380 nan 0.000 0.426 88 G N 2.213 111.090 108.800 0.129 0.000 2.545 88 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.217 88 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.217 88 G C -0.754 174.196 174.900 0.082 0.000 1.218 88 G CA 0.787 45.944 45.100 0.095 0.000 0.787 88 G HN 0.343 nan 8.290 nan 0.000 0.571 89 P HA -0.023 nan 4.420 nan 0.000 0.216 89 P C 2.098 179.420 177.300 0.036 0.000 1.150 89 P CA 0.665 63.800 63.100 0.059 0.000 0.837 89 P CB -0.116 31.630 31.700 0.077 0.000 0.786 90 L N -1.090 120.171 121.223 0.065 0.000 2.046 90 L HA -0.167 4.172 4.340 -0.003 0.000 0.208 90 L C 2.616 179.476 176.870 -0.016 0.000 1.077 90 L CA 1.648 56.503 54.840 0.025 0.000 0.747 90 L CB -0.516 41.575 42.059 0.053 0.000 0.896 90 L HN -0.094 nan 8.230 nan 0.000 0.432 91 R N -0.435 120.105 120.500 0.067 0.000 2.090 91 R HA -0.048 4.290 4.340 -0.003 0.000 0.228 91 R C 2.377 178.669 176.300 -0.012 0.000 1.110 91 R CA 1.093 57.255 56.100 0.104 0.000 0.973 91 R CB -0.371 30.035 30.300 0.178 0.000 0.869 91 R HN 0.315 nan 8.270 nan 0.000 0.440 92 A N 1.205 124.019 122.820 -0.010 0.000 2.015 92 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 92 A C 1.397 178.930 177.584 -0.084 0.000 1.163 92 A CA 1.079 53.100 52.037 -0.027 0.000 0.646 92 A CB -0.114 18.886 19.000 -0.001 0.000 0.806 92 A HN 0.227 nan 8.150 nan 0.000 0.448 93 N N 0.166 118.789 118.700 -0.127 0.000 2.276 93 N HA 0.046 4.784 4.740 -0.003 0.000 0.212 93 N C -0.597 174.724 175.510 -0.315 0.000 1.127 93 N CA 0.080 53.033 53.050 -0.161 0.000 0.834 93 N CB 0.204 38.627 38.487 -0.106 0.000 1.014 93 N HN 0.485 nan 8.380 nan 0.000 0.491 94 Q N -0.260 119.215 119.800 -0.542 0.000 2.416 94 Q HA -0.256 4.082 4.340 -0.003 0.000 0.319 94 Q C 0.815 176.133 176.000 -1.137 0.000 1.318 94 Q CA 0.584 55.655 55.803 -1.220 0.000 0.915 94 Q CB -1.769 26.613 28.738 -0.593 0.000 1.184 94 Q HN 0.626 nan 8.270 nan 0.000 0.444 95 G N 0.332 108.685 108.800 -0.744 0.000 2.212 95 G HA2 -0.388 3.571 3.960 -0.003 0.000 0.266 95 G HA3 -0.388 3.571 3.960 -0.003 0.000 0.266 95 G C 0.070 174.887 174.900 -0.139 0.000 0.978 95 G CA 0.303 45.249 45.100 -0.257 0.000 0.632 95 G HN 0.566 nan 8.290 nan 0.000 0.537 96 N N 1.787 120.386 118.700 -0.168 0.000 2.400 96 N HA 0.232 4.970 4.740 -0.003 0.000 0.278 96 N C 1.317 176.792 175.510 -0.058 0.000 1.247 96 N CA 0.810 53.806 53.050 -0.091 0.000 0.970 96 N CB 0.008 38.441 38.487 -0.090 0.000 1.312 96 N HN 0.696 nan 8.380 nan 0.000 0.488 97 E N 1.700 121.881 120.200 -0.032 0.000 2.335 97 E HA -0.056 4.293 4.350 -0.003 0.000 0.191 97 E C -0.269 176.328 176.600 -0.005 0.000 1.150 97 E CA 0.294 56.688 56.400 -0.011 0.000 1.001 97 E CB -0.475 29.228 29.700 0.005 0.000 1.127 97 E HN 0.653 nan 8.360 nan 0.000 0.462 98 N N -0.744 117.947 118.700 -0.014 0.000 2.143 98 N HA 0.092 4.830 4.740 -0.003 0.000 0.222 98 N C 1.138 176.641 175.510 -0.012 0.000 1.264 98 N CA 0.139 53.184 53.050 -0.010 0.000 0.897 98 N CB 0.975 39.456 38.487 -0.010 0.000 1.092 98 N HN 0.243 nan 8.380 nan 0.000 0.516 99 G N 0.474 109.262 108.800 -0.020 0.000 3.126 99 G HA2 0.243 4.201 3.960 -0.003 0.000 0.224 99 G HA3 0.243 4.201 3.960 -0.003 0.000 0.224 99 G C 0.242 175.136 174.900 -0.011 0.000 1.142 99 G CA -0.147 44.941 45.100 -0.020 0.000 0.759 99 G HN 0.002 nan 8.290 nan 0.000 0.550 100 L N 1.283 122.504 121.223 -0.003 0.000 2.395 100 L HA 0.349 4.687 4.340 -0.003 0.000 0.269 100 L C -1.944 174.935 176.870 0.015 0.000 1.133 100 L CA -1.947 52.900 54.840 0.012 0.000 0.812 100 L CB 0.799 42.873 42.059 0.025 0.000 1.125 100 L HN -0.130 nan 8.230 nan 0.000 0.452 101 P HA -0.036 nan 4.420 nan 0.000 0.266 101 P C 0.097 177.407 177.300 0.015 0.000 1.193 101 P CA 0.005 63.117 63.100 0.019 0.000 0.770 101 P CB 0.727 32.445 31.700 0.029 0.000 0.836 102 A N 2.812 125.636 122.820 0.007 0.000 2.015 102 A HA -0.168 4.150 4.320 -0.003 0.000 0.219 102 A C 1.666 179.244 177.584 -0.010 0.000 1.163 102 A CA 1.665 53.702 52.037 0.000 0.000 0.646 102 A CB -0.907 18.092 19.000 -0.003 0.000 0.806 102 A HN 0.665 nan 8.150 nan 0.000 0.448 103 D N 0.315 120.705 120.400 -0.016 0.000 2.183 103 D HA -0.128 4.510 4.640 -0.003 0.000 0.203 103 D C 1.599 177.865 176.300 -0.056 0.000 0.969 103 D CA 0.825 54.796 54.000 -0.049 0.000 0.842 103 D CB -0.454 40.313 40.800 -0.055 0.000 0.957 103 D HN 0.354 nan 8.370 nan 0.000 0.484 104 I N 0.467 121.038 120.570 0.001 0.000 2.333 104 I HA -0.085 4.084 4.170 -0.003 0.000 0.246 104 I C 2.476 178.626 176.117 0.055 0.000 1.106 104 I CA 0.307 61.636 61.300 0.049 0.000 1.411 104 I CB -1.056 37.000 38.000 0.094 0.000 1.082 104 I HN 0.055 nan 8.210 nan 0.000 0.420 105 L N 0.919 122.165 121.223 0.038 0.000 2.042 105 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 105 L C 2.514 179.404 176.870 0.032 0.000 1.076 105 L CA 1.912 56.776 54.840 0.040 0.000 0.749 105 L CB -0.740 41.333 42.059 0.023 0.000 0.893 105 L HN 0.154 nan 8.230 nan 0.000 0.432 106 Q N -0.418 119.384 119.800 0.004 0.000 2.119 106 Q HA -0.194 4.144 4.340 -0.003 0.000 0.201 106 Q C 2.207 178.202 176.000 -0.009 0.000 0.972 106 Q CA 1.833 57.630 55.803 -0.009 0.000 0.847 106 Q CB -0.028 28.690 28.738 -0.034 0.000 0.903 106 Q HN 0.491 nan 8.270 nan 0.000 0.433 107 K N -1.084 119.303 120.400 -0.022 0.000 2.057 107 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 107 K C 1.959 178.601 176.600 0.071 0.000 1.050 107 K CA 1.339 57.621 56.287 -0.008 0.000 0.935 107 K CB -0.171 32.302 32.500 -0.045 0.000 0.715 107 K HN 0.015 nan 8.250 nan 0.000 0.439 108 V N 1.971 121.964 119.914 0.132 0.000 2.332 108 V HA -0.287 3.832 4.120 -0.003 0.000 0.248 108 V C 2.037 178.235 176.094 0.173 0.000 1.055 108 V CA 1.749 64.183 62.300 0.223 0.000 1.038 108 V CB -0.373 31.579 31.823 0.216 0.000 0.651 108 V HN 0.295 nan 8.190 nan 0.000 0.450 109 K N -0.449 120.010 120.400 0.098 0.000 2.097 109 K HA -0.131 4.188 4.320 -0.003 0.000 0.206 109 K C 2.103 178.739 176.600 0.060 0.000 1.049 109 K CA 1.334 57.666 56.287 0.075 0.000 0.933 109 K CB -0.272 32.254 32.500 0.043 0.000 0.717 109 K HN 0.361 nan 8.250 nan 0.000 0.442 110 L N 0.664 121.905 121.223 0.031 0.000 2.027 110 L HA -0.173 4.165 4.340 -0.003 0.000 0.206 110 L C 2.288 179.136 176.870 -0.035 0.000 1.074 110 L CA 1.121 55.958 54.840 -0.006 0.000 0.745 110 L CB -0.329 41.717 42.059 -0.022 0.000 0.898 110 L HN 0.157 nan 8.230 nan 0.000 0.433 111 I N -0.331 120.213 120.570 -0.042 0.000 2.226 111 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 111 I C 2.098 178.225 176.117 0.018 0.000 1.100 111 I CA 1.159 62.362 61.300 -0.161 0.000 1.374 111 I CB -0.496 37.275 38.000 -0.382 0.000 1.057 111 I HN 0.266 nan 8.210 nan 0.000 0.413 112 D N 0.684 121.222 120.400 0.230 0.000 2.123 112 D HA -0.225 4.414 4.640 -0.003 0.000 0.196 112 D C 2.251 178.692 176.300 0.236 0.000 0.992 112 D CA 1.370 55.578 54.000 0.348 0.000 0.833 112 D CB -0.317 40.623 40.800 0.234 0.000 0.954 112 D HN 0.443 nan 8.370 nan 0.000 0.455 113 Q N 0.278 120.135 119.800 0.095 0.000 2.124 113 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 113 Q C 2.256 178.245 176.000 -0.019 0.000 0.977 113 Q CA 1.587 57.414 55.803 0.041 0.000 0.850 113 Q CB -0.084 28.660 28.738 0.011 0.000 0.901 113 Q HN 0.301 nan 8.270 nan 0.000 0.429 114 S N -0.078 115.544 115.700 -0.130 0.000 2.419 114 S HA -0.160 4.309 4.470 -0.003 0.000 0.235 114 S C 1.487 175.889 174.600 -0.330 0.000 1.019 114 S CA 0.881 58.916 58.200 -0.275 0.000 0.982 114 S CB -0.493 62.454 63.200 -0.422 0.000 0.789 114 S HN 0.303 nan 8.310 nan 0.000 0.490 115 F N 1.995 121.894 119.950 -0.085 0.000 2.546 115 F HA 0.174 4.699 4.527 -0.003 0.000 0.298 115 F C 2.750 178.507 175.800 -0.072 0.000 1.120 115 F CA 0.491 58.438 58.000 -0.088 0.000 1.456 115 F CB -0.760 38.216 39.000 -0.039 0.000 1.088 115 F HN 0.238 nan 8.300 nan 0.000 0.572 116 S N -0.174 115.570 115.700 0.073 0.000 2.440 116 S HA -0.169 4.299 4.470 -0.003 0.000 0.238 116 S C 1.852 176.453 174.600 0.000 0.000 1.010 116 S CA 1.359 59.582 58.200 0.038 0.000 0.972 116 S CB -0.158 63.053 63.200 0.019 0.000 0.774 116 S HN 0.399 nan 8.310 nan 0.000 0.501 117 K N -0.497 119.865 120.400 -0.063 0.000 2.373 117 K HA 0.321 4.639 4.320 -0.003 0.000 0.200 117 K C -0.233 176.260 176.600 -0.179 0.000 1.054 117 K CA 0.175 56.408 56.287 -0.089 0.000 1.065 117 K CB 0.586 33.021 32.500 -0.109 0.000 0.886 117 K HN 0.313 nan 8.250 nan 0.000 0.546 118 M N 2.189 121.648 119.600 -0.234 0.000 2.085 118 M HA 0.334 4.812 4.480 -0.003 0.000 0.309 118 M C -1.067 175.234 176.300 0.000 0.000 0.947 118 M CA -0.611 54.470 55.300 -0.365 0.000 0.918 118 M CB 1.502 33.691 32.600 -0.685 0.000 1.504 118 M HN -0.245 nan 8.290 nan 0.000 0.420 119 K N 3.140 123.593 120.400 0.089 0.000 2.426 119 K HA 0.617 4.936 4.320 -0.003 0.000 0.251 119 K C -0.849 175.884 176.600 0.221 0.000 0.941 119 K CA -0.844 55.532 56.287 0.149 0.000 0.808 119 K CB 2.222 34.792 32.500 0.117 0.000 1.265 119 K HN 0.556 nan 8.250 nan 0.000 0.432 120 M N 3.354 123.096 119.600 0.237 0.000 2.219 120 M HA 0.116 4.595 4.480 -0.003 0.000 0.353 120 M C -1.408 175.056 176.300 0.272 0.000 1.304 120 M CA -2.202 53.289 55.300 0.319 0.000 1.115 120 M CB -0.222 32.547 32.600 0.282 0.000 1.664 120 M HN 0.255 nan 8.290 nan 0.000 0.459 121 P HA 0.002 nan 4.420 nan 0.000 0.251 121 P C -0.434 177.002 177.300 0.226 0.000 1.223 121 P CA 0.720 63.970 63.100 0.250 0.000 0.796 121 P CB 0.541 32.387 31.700 0.244 0.000 1.068 122 Q N -1.457 118.489 119.800 0.243 0.000 2.575 122 Q HA 0.306 4.644 4.340 -0.003 0.000 0.290 122 Q C -1.182 174.852 176.000 0.056 0.000 0.963 122 Q CA -0.987 54.886 55.803 0.117 0.000 0.783 122 Q CB 0.319 29.127 28.738 0.117 0.000 1.467 122 Q HN -0.247 nan 8.270 nan 0.000 0.402 123 N N 1.144 119.795 118.700 -0.081 0.000 2.412 123 N HA 0.261 4.999 4.740 -0.003 0.000 0.258 123 N C -0.703 174.800 175.510 -0.012 0.000 1.236 123 N CA 0.545 53.485 53.050 -0.184 0.000 0.882 123 N CB 0.526 38.554 38.487 -0.765 0.000 1.066 123 N HN 0.610 nan 8.380 nan 0.000 0.465 124 I N 1.798 122.509 120.570 0.235 0.000 2.827 124 I HA 0.326 4.494 4.170 -0.003 0.000 0.298 124 I C -1.259 174.943 176.117 0.142 0.000 1.235 124 I CA -0.853 60.507 61.300 0.101 0.000 1.021 124 I CB 1.775 39.742 38.000 -0.054 0.000 1.259 124 I HN 0.184 nan 8.210 nan 0.000 0.427 125 I N 7.099 127.659 120.570 -0.016 0.000 2.353 125 I HA 0.423 4.592 4.170 -0.003 0.000 0.293 125 I C -0.348 175.616 176.117 -0.255 0.000 0.992 125 I CA -0.334 60.846 61.300 -0.199 0.000 1.268 125 I CB 1.018 38.870 38.000 -0.246 0.000 1.387 125 I HN 0.422 nan 8.210 nan 0.000 0.478 126 L N 5.987 127.012 121.223 -0.329 0.000 2.333 126 L HA 0.605 4.943 4.340 -0.003 0.000 0.263 126 L C -1.040 175.598 176.870 -0.386 0.000 1.014 126 L CA -0.688 54.049 54.840 -0.172 0.000 0.820 126 L CB 2.066 44.163 42.059 0.064 0.000 1.352 126 L HN 0.250 nan 8.230 nan 0.000 0.421 127 F N 0.178 120.265 119.950 0.228 0.000 2.577 127 F HA 0.709 5.235 4.527 -0.002 0.000 0.318 127 F C -0.085 175.688 175.800 -0.044 0.000 1.065 127 F CA -0.684 57.395 58.000 0.130 0.000 0.929 127 F CB 2.094 41.249 39.000 0.259 0.000 1.237 127 F HN 0.261 nan 8.300 nan 0.000 0.468 128 R N 0.265 120.613 120.500 -0.253 0.000 2.651 128 R HA 0.645 4.984 4.340 -0.003 0.000 0.278 128 R C -0.794 174.888 176.300 -1.031 0.000 1.010 128 R CA -0.817 54.853 56.100 -0.716 0.000 0.896 128 R CB 2.195 32.398 30.300 -0.161 0.000 1.211 128 R HN 0.912 nan 8.270 nan 0.000 0.456 129 G N 1.634 109.622 108.800 -1.353 0.000 2.389 129 G HA2 0.423 4.381 3.960 -0.003 0.000 0.317 129 G HA3 0.423 4.381 3.960 -0.003 0.000 0.317 129 G C -0.988 173.737 174.900 -0.292 0.000 1.137 129 G CA -0.200 44.556 45.100 -0.574 0.000 0.870 129 G HN 0.533 nan 8.290 nan 0.000 0.496 130 D N -0.210 120.070 120.400 -0.201 0.000 2.596 130 D HA 0.297 4.936 4.640 -0.003 0.000 0.234 130 D C -0.960 175.318 176.300 -0.036 0.000 1.181 130 D CA -0.390 53.537 54.000 -0.122 0.000 0.856 130 D CB 2.831 43.485 40.800 -0.242 0.000 1.498 130 D HN 0.274 nan 8.370 nan 0.000 0.446 131 D N 0.096 120.513 120.400 0.028 0.000 2.385 131 D HA 0.246 4.885 4.640 -0.003 0.000 0.254 131 D C -1.587 174.768 176.300 0.090 0.000 1.053 131 D CA -1.451 52.577 54.000 0.046 0.000 0.992 131 D CB 1.287 42.116 40.800 0.048 0.000 1.145 131 D HN -0.080 nan 8.370 nan 0.000 0.523 132 P HA -0.105 nan 4.420 nan 0.000 0.221 132 P C 0.967 178.346 177.300 0.132 0.000 1.145 132 P CA 1.229 64.385 63.100 0.094 0.000 0.795 132 P CB 0.146 31.890 31.700 0.072 0.000 0.775 133 A N -1.051 121.845 122.820 0.126 0.000 2.024 133 A HA -0.254 4.064 4.320 -0.003 0.000 0.220 133 A C 2.146 179.829 177.584 0.165 0.000 1.164 133 A CA 1.401 53.516 52.037 0.130 0.000 0.643 133 A CB -1.907 17.159 19.000 0.110 0.000 0.806 133 A HN 0.215 nan 8.150 nan 0.000 0.451 134 Y N 0.649 121.001 120.300 0.086 0.000 2.193 134 Y HA -0.190 4.358 4.550 -0.003 0.000 0.285 134 Y C 1.659 177.664 175.900 0.175 0.000 1.166 134 Y CA 1.945 60.112 58.100 0.111 0.000 1.181 134 Y CB -0.281 38.212 38.460 0.055 0.000 0.976 134 Y HN 0.245 nan 8.280 nan 0.000 0.520 135 L N 0.149 121.382 121.223 0.016 0.000 2.552 135 L HA 0.189 4.527 4.340 -0.003 0.000 0.227 135 L C 1.105 178.191 176.870 0.359 0.000 1.146 135 L CA 0.414 55.279 54.840 0.043 0.000 0.858 135 L CB -1.032 41.037 42.059 0.017 0.000 0.969 135 L HN 0.471 nan 8.230 nan 0.000 0.451 136 G N -0.316 108.605 108.800 0.200 0.000 2.619 136 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.686 136 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.686 136 G C -2.374 172.584 174.900 0.096 0.000 1.256 136 G CA -0.428 44.757 45.100 0.140 0.000 0.826 136 G HN -0.113 nan 8.290 nan 0.000 0.619 137 P HA -0.078 nan 4.420 nan 0.000 0.220 137 P C 1.486 178.758 177.300 -0.047 0.000 1.148 137 P CA 1.824 64.927 63.100 0.005 0.000 0.803 137 P CB 0.028 31.723 31.700 -0.009 0.000 0.782 138 E N -0.855 119.249 120.200 -0.161 0.000 2.478 138 E HA -0.098 4.250 4.350 -0.003 0.000 0.198 138 E C 0.773 177.129 176.600 -0.405 0.000 1.046 138 E CA 0.830 57.031 56.400 -0.331 0.000 0.870 138 E CB -0.522 28.869 29.700 -0.514 0.000 0.818 138 E HN 0.235 nan 8.360 nan 0.000 0.527 139 F N 0.992 120.971 119.950 0.049 0.000 2.784 139 F HA 0.133 4.659 4.527 -0.002 0.000 0.316 139 F C 2.413 178.237 175.800 0.041 0.000 1.026 139 F CA 0.114 58.144 58.000 0.049 0.000 1.188 139 F CB -0.157 38.880 39.000 0.061 0.000 0.999 139 F HN -0.032 nan 8.300 nan 0.000 0.605 140 Q N 0.111 120.038 119.800 0.212 0.000 2.197 140 Q HA -0.189 4.150 4.340 -0.003 0.000 0.207 140 Q C 0.237 176.300 176.000 0.105 0.000 0.984 140 Q CA 2.060 57.949 55.803 0.143 0.000 0.869 140 Q CB -0.442 28.360 28.738 0.108 0.000 0.906 140 Q HN 0.271 nan 8.270 nan 0.000 0.426 141 D N 0.160 120.614 120.400 0.091 0.000 2.340 141 D HA 0.114 4.752 4.640 -0.003 0.000 0.217 141 D C 0.589 176.933 176.300 0.073 0.000 1.081 141 D CA 0.273 54.313 54.000 0.067 0.000 0.842 141 D CB 0.548 41.375 40.800 0.046 0.000 0.934 141 D HN 0.348 nan 8.370 nan 0.000 0.511 142 K N -0.357 120.108 120.400 0.109 0.000 2.464 142 K HA 0.140 4.458 4.320 -0.003 0.000 0.206 142 K C 1.407 178.075 176.600 0.114 0.000 1.186 142 K CA -0.192 56.163 56.287 0.114 0.000 0.990 142 K CB 1.073 33.665 32.500 0.153 0.000 1.003 142 K HN -0.124 nan 8.250 nan 0.000 0.562 143 I N 1.382 122.022 120.570 0.117 0.000 2.617 143 I HA 0.017 4.186 4.170 -0.003 0.000 0.256 143 I C -0.057 176.078 176.117 0.030 0.000 1.167 143 I CA 0.866 62.210 61.300 0.074 0.000 1.469 143 I CB 0.230 38.261 38.000 0.050 0.000 1.098 143 I HN -0.042 nan 8.210 nan 0.000 0.436 144 L N 1.734 122.973 121.223 0.028 0.000 2.289 144 L HA 0.315 4.653 4.340 -0.003 0.000 0.285 144 L C 0.207 177.083 176.870 0.011 0.000 1.049 144 L CA -0.666 54.177 54.840 0.005 0.000 0.804 144 L CB 0.491 42.552 42.059 0.003 0.000 1.195 144 L HN 0.068 nan 8.230 nan 0.000 0.428 145 N N 1.614 120.314 118.700 0.000 0.000 2.326 145 N HA 0.006 4.744 4.740 -0.003 0.000 0.239 145 N C 0.756 176.267 175.510 0.002 0.000 1.301 145 N CA -0.271 52.781 53.050 0.004 0.000 0.909 145 N CB 0.747 39.233 38.487 -0.003 0.000 1.156 145 N HN 0.402 nan 8.380 nan 0.000 0.462 146 K N 0.749 121.151 120.400 0.004 0.000 2.147 146 K HA -0.120 4.198 4.320 -0.003 0.000 0.205 146 K C 0.522 177.121 176.600 -0.002 0.000 1.049 146 K CA 1.147 57.436 56.287 0.002 0.000 0.936 146 K CB -0.360 32.142 32.500 0.004 0.000 0.722 146 K HN 0.607 nan 8.250 nan 0.000 0.446 147 D N -1.788 118.609 120.400 -0.006 0.000 2.319 147 D HA 0.091 4.730 4.640 -0.003 0.000 0.230 147 D C 0.971 177.262 176.300 -0.015 0.000 1.094 147 D CA 0.652 54.646 54.000 -0.010 0.000 0.856 147 D CB -0.170 40.623 40.800 -0.011 0.000 0.915 147 D HN 0.215 nan 8.370 nan 0.000 0.517 148 G N 0.093 108.884 108.800 -0.015 0.000 2.205 148 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.261 148 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.261 148 G C 0.567 175.447 174.900 -0.033 0.000 0.980 148 G CA 0.682 45.769 45.100 -0.021 0.000 0.632 148 G HN 0.803 nan 8.290 nan 0.000 0.533 149 T N -0.522 114.011 114.554 -0.035 0.000 2.849 149 T HA 0.672 5.021 4.350 -0.003 0.000 0.284 149 T C 0.682 175.346 174.700 -0.061 0.000 1.004 149 T CA -0.806 61.262 62.100 -0.052 0.000 1.021 149 T CB 1.589 70.428 68.868 -0.048 0.000 1.013 149 T HN 0.358 nan 8.240 nan 0.000 0.527 150 I N 2.888 123.399 120.570 -0.099 0.000 2.496 150 I HA 0.136 4.305 4.170 -0.003 0.000 0.285 150 I C 0.949 177.023 176.117 -0.072 0.000 1.080 150 I CA -0.571 60.657 61.300 -0.119 0.000 1.404 150 I CB -0.147 37.701 38.000 -0.254 0.000 1.403 150 I HN 0.772 nan 8.210 nan 0.000 0.539 151 N N 6.417 125.103 118.700 -0.023 0.000 2.431 151 N HA 0.002 4.741 4.740 -0.003 0.000 0.265 151 N C 0.870 176.411 175.510 0.052 0.000 1.184 151 N CA 0.265 53.325 53.050 0.018 0.000 0.943 151 N CB 0.779 39.291 38.487 0.042 0.000 1.080 151 N HN 0.468 nan 8.380 nan 0.000 0.477 152 K N 1.342 121.770 120.400 0.048 0.000 2.057 152 K HA -0.117 4.201 4.320 -0.003 0.000 0.206 152 K C 1.752 178.428 176.600 0.126 0.000 1.050 152 K CA 1.944 58.285 56.287 0.090 0.000 0.935 152 K CB -0.012 32.520 32.500 0.053 0.000 0.715 152 K HN 0.718 nan 8.250 nan 0.000 0.439 153 T N -1.352 113.252 114.554 0.084 0.000 2.904 153 T HA -0.042 4.307 4.350 -0.003 0.000 0.267 153 T C 2.025 176.774 174.700 0.082 0.000 1.059 153 T CA 0.765 62.909 62.100 0.073 0.000 1.137 153 T CB -0.365 68.537 68.868 0.056 0.000 0.879 153 T HN -0.103 nan 8.240 nan 0.000 0.467 154 V N 0.742 120.716 119.914 0.100 0.000 2.427 154 V HA 0.003 4.121 4.120 -0.003 0.000 0.248 154 V C 2.171 178.286 176.094 0.036 0.000 1.051 154 V CA 1.356 63.723 62.300 0.112 0.000 1.048 154 V CB -1.043 30.865 31.823 0.141 0.000 0.666 154 V HN 0.452 nan 8.190 nan 0.000 0.456 155 F N 1.425 121.315 119.950 -0.099 0.000 2.202 155 F HA -0.139 4.386 4.527 -0.002 0.000 0.301 155 F C 2.372 178.099 175.800 -0.122 0.000 1.082 155 F CA 1.539 59.448 58.000 -0.152 0.000 1.313 155 F CB -0.155 38.779 39.000 -0.110 0.000 1.024 155 F HN 0.165 nan 8.300 nan 0.000 0.495 156 E N 0.117 120.246 120.200 -0.119 0.000 2.150 156 E HA -0.207 4.142 4.350 -0.003 0.000 0.193 156 E C 2.142 178.648 176.600 -0.157 0.000 0.985 156 E CA 1.134 57.428 56.400 -0.177 0.000 0.814 156 E CB -0.413 29.259 29.700 -0.046 0.000 0.752 156 E HN 0.622 nan 8.360 nan 0.000 0.466 157 Q N 0.163 119.920 119.800 -0.072 0.000 2.083 157 Q HA -0.061 4.278 4.340 -0.003 0.000 0.198 157 Q C 2.378 178.347 176.000 -0.050 0.000 0.969 157 Q CA 0.941 56.775 55.803 0.051 0.000 0.838 157 Q CB 0.033 28.940 28.738 0.282 0.000 0.900 157 Q HN 0.071 nan 8.270 nan 0.000 0.436 158 V N 1.548 121.183 119.914 -0.466 0.000 2.332 158 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 158 V C 2.049 177.987 176.094 -0.260 0.000 1.055 158 V CA 1.864 63.770 62.300 -0.657 0.000 1.038 158 V CB -0.419 30.940 31.823 -0.774 0.000 0.651 158 V HN 0.311 nan 8.190 nan 0.000 0.450 159 K N 0.024 120.162 120.400 -0.435 0.000 2.097 159 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 159 K C 2.309 178.839 176.600 -0.115 0.000 1.049 159 K CA 1.385 57.479 56.287 -0.321 0.000 0.933 159 K CB -0.422 31.796 32.500 -0.470 0.000 0.717 159 K HN 0.486 nan 8.250 nan 0.000 0.442 160 A N 1.917 124.689 122.820 -0.079 0.000 1.908 160 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 160 A C 1.925 179.518 177.584 0.015 0.000 1.181 160 A CA 1.527 53.555 52.037 -0.016 0.000 0.627 160 A CB -0.183 18.825 19.000 0.013 0.000 0.818 160 A HN 0.085 nan 8.150 nan 0.000 0.445 161 K N -1.984 118.469 120.400 0.089 0.000 2.228 161 K HA 0.088 4.406 4.320 -0.003 0.000 0.202 161 K C 1.107 177.630 176.600 -0.129 0.000 1.051 161 K CA 0.946 57.251 56.287 0.030 0.000 0.960 161 K CB -0.176 32.435 32.500 0.185 0.000 0.743 161 K HN 0.592 nan 8.250 nan 0.000 0.458 162 F N -0.216 119.684 119.950 -0.083 0.000 2.667 162 F HA 0.140 4.666 4.527 -0.002 0.000 0.288 162 F C 0.692 176.417 175.800 -0.125 0.000 1.086 162 F CA -0.680 57.268 58.000 -0.087 0.000 1.297 162 F CB 0.144 39.105 39.000 -0.065 0.000 1.059 162 F HN -0.167 nan 8.300 nan 0.000 0.624 163 L N 1.994 123.237 121.223 0.032 0.000 2.367 163 L HA 0.204 4.543 4.340 -0.003 0.000 0.275 163 L C 0.630 177.414 176.870 -0.144 0.000 1.129 163 L CA -0.340 54.457 54.840 -0.072 0.000 0.839 163 L CB 0.060 42.064 42.059 -0.092 0.000 1.133 163 L HN 0.281 nan 8.230 nan 0.000 0.453 164 K N 2.357 122.574 120.400 -0.304 0.000 3.035 164 K HA -0.225 4.093 4.320 -0.003 0.000 0.262 164 K C -0.719 175.725 176.600 -0.260 0.000 1.024 164 K CA 0.914 56.950 56.287 -0.418 0.000 0.748 164 K CB -1.125 31.344 32.500 -0.051 0.000 1.247 164 K HN 0.646 nan 8.250 nan 0.000 0.482 165 K N 0.057 120.266 120.400 -0.318 0.000 2.482 165 K HA 0.290 4.609 4.320 -0.003 0.000 0.257 165 K C -0.704 175.852 176.600 -0.074 0.000 0.969 165 K CA -1.132 55.093 56.287 -0.103 0.000 0.842 165 K CB 1.813 34.251 32.500 -0.103 0.000 1.359 165 K HN -0.072 nan 8.250 nan 0.000 0.441 166 D N 0.971 121.408 120.400 0.063 0.000 2.354 166 D HA 0.296 4.935 4.640 -0.003 0.000 0.247 166 D C -0.717 175.487 176.300 -0.161 0.000 1.138 166 D CA 0.039 54.089 54.000 0.084 0.000 0.958 166 D CB 0.913 41.849 40.800 0.226 0.000 1.144 166 D HN 0.344 nan 8.370 nan 0.000 0.458 167 R N -0.270 120.018 120.500 -0.354 0.000 2.643 167 R HA 0.509 4.847 4.340 -0.003 0.000 0.269 167 R C -1.565 174.388 176.300 -0.577 0.000 1.037 167 R CA -0.568 55.225 56.100 -0.512 0.000 0.894 167 R CB 1.567 31.477 30.300 -0.651 0.000 1.238 167 R HN 0.377 nan 8.270 nan 0.000 0.459 168 T N 2.050 116.342 114.554 -0.437 0.000 2.848 168 T HA 0.236 4.584 4.350 -0.003 0.000 0.285 168 T C -1.315 173.154 174.700 -0.384 0.000 0.995 168 T CA -0.502 61.366 62.100 -0.388 0.000 0.970 168 T CB 1.576 70.234 68.868 -0.350 0.000 0.976 168 T HN 0.515 nan 8.240 nan 0.000 0.441 169 E N 1.431 121.503 120.200 -0.214 0.000 2.174 169 E HA 0.358 4.706 4.350 -0.003 0.000 0.282 169 E C -0.307 176.196 176.600 -0.162 0.000 0.992 169 E CA -0.358 55.981 56.400 -0.101 0.000 0.803 169 E CB 0.528 30.302 29.700 0.123 0.000 1.090 169 E HN 0.556 nan 8.360 nan 0.000 0.396 170 Y N 2.052 122.347 120.300 -0.009 0.000 2.337 170 Y HA 0.197 4.746 4.550 -0.003 0.000 0.293 170 Y C 1.412 177.254 175.900 -0.097 0.000 1.123 170 Y CA 0.923 58.991 58.100 -0.054 0.000 1.201 170 Y CB -0.292 38.152 38.460 -0.027 0.000 1.011 170 Y HN 0.569 nan 8.280 nan 0.000 0.545 171 G N -1.496 107.376 108.800 0.119 0.000 2.616 171 G HA2 0.212 4.170 3.960 -0.003 0.000 0.268 171 G HA3 0.212 4.170 3.960 -0.003 0.000 0.268 171 G C -1.064 173.798 174.900 -0.062 0.000 1.213 171 G CA -0.514 44.623 45.100 0.061 0.000 0.926 171 G HN 0.057 nan 8.290 nan 0.000 0.523 172 Y N -1.077 119.318 120.300 0.158 0.000 2.426 172 Y HA 0.277 4.825 4.550 -0.003 0.000 0.344 172 Y C 1.024 176.997 175.900 0.122 0.000 1.256 172 Y CA 0.166 58.311 58.100 0.076 0.000 1.451 172 Y CB 0.669 39.103 38.460 -0.044 0.000 1.342 172 Y HN 0.136 nan 8.280 nan 0.000 0.600 173 I N 1.815 122.499 120.570 0.189 0.000 2.330 173 I HA 0.176 4.344 4.170 -0.003 0.000 0.286 173 I C -0.439 175.759 176.117 0.134 0.000 1.025 173 I CA -0.322 61.032 61.300 0.091 0.000 1.197 173 I CB 0.687 38.588 38.000 -0.165 0.000 1.358 173 I HN 0.473 nan 8.210 nan 0.000 0.467 174 S N 4.524 120.363 115.700 0.231 0.000 2.499 174 S HA 0.418 4.886 4.470 -0.003 0.000 0.275 174 S C 0.373 175.078 174.600 0.176 0.000 1.257 174 S CA -0.509 57.841 58.200 0.251 0.000 1.050 174 S CB 0.869 64.254 63.200 0.308 0.000 0.937 174 S HN 0.782 nan 8.310 nan 0.000 0.490 175 T N 0.000 114.670 114.554 0.193 0.000 2.858 175 T HA 0.770 5.118 4.350 -0.003 0.000 0.285 175 T C -0.333 174.572 174.700 0.342 0.000 1.052 175 T CA -0.834 61.405 62.100 0.231 0.000 1.009 175 T CB 1.778 70.751 68.868 0.176 0.000 1.241 175 T HN 0.395 nan 8.240 nan 0.000 0.542 176 S N -0.931 115.044 115.700 0.458 0.000 2.599 176 S HA 0.525 4.994 4.470 -0.003 0.000 0.294 176 S C 0.912 175.791 174.600 0.464 0.000 1.094 176 S CA -1.002 57.471 58.200 0.456 0.000 0.931 176 S CB 1.067 64.551 63.200 0.473 0.000 1.093 176 S HN 0.714 nan 8.310 nan 0.000 0.488 177 L N 1.846 123.307 121.223 0.396 0.000 2.275 177 L HA 0.085 4.423 4.340 -0.003 0.000 0.215 177 L C 0.602 177.753 176.870 0.468 0.000 1.119 177 L CA 0.999 56.066 54.840 0.378 0.000 0.790 177 L CB -0.237 41.955 42.059 0.221 0.000 0.919 177 L HN 0.502 nan 8.230 nan 0.000 0.443 178 M N -2.204 117.620 119.600 0.373 0.000 2.662 178 M HA 0.180 4.658 4.480 -0.003 0.000 0.310 178 M C 0.923 177.214 176.300 -0.014 0.000 1.204 178 M CA -0.281 55.131 55.300 0.187 0.000 0.891 178 M CB 2.200 34.831 32.600 0.052 0.000 1.732 178 M HN -0.151 nan 8.290 nan 0.000 0.467 179 S N -0.274 115.108 115.700 -0.531 0.000 2.503 179 S HA 0.144 4.612 4.470 -0.003 0.000 0.215 179 S C 1.627 176.034 174.600 -0.321 0.000 1.003 179 S CA 0.327 58.132 58.200 -0.658 0.000 0.910 179 S CB -0.204 62.180 63.200 -1.360 0.000 0.790 179 S HN 0.775 nan 8.310 nan 0.000 0.514 180 A N 3.035 125.675 122.820 -0.299 0.000 1.940 180 A HA -0.212 4.107 4.320 -0.003 0.000 0.219 180 A C 2.382 179.802 177.584 -0.275 0.000 1.176 180 A CA 1.691 53.590 52.037 -0.230 0.000 0.631 180 A CB -0.977 17.922 19.000 -0.168 0.000 0.814 180 A HN 0.828 nan 8.150 nan 0.000 0.446 181 Q N -1.876 117.645 119.800 -0.464 0.000 2.437 181 Q HA -0.078 4.261 4.340 -0.003 0.000 0.210 181 Q C 0.605 176.288 176.000 -0.528 0.000 0.972 181 Q CA 1.206 56.683 55.803 -0.543 0.000 0.903 181 Q CB -0.357 27.978 28.738 -0.672 0.000 0.967 181 Q HN 0.583 nan 8.270 nan 0.000 0.486 182 F N 0.345 120.252 119.950 -0.070 0.000 2.641 182 F HA 0.410 4.935 4.527 -0.003 0.000 0.302 182 F C 1.938 177.694 175.800 -0.073 0.000 1.098 182 F CA -0.206 57.758 58.000 -0.061 0.000 1.318 182 F CB 0.100 39.072 39.000 -0.047 0.000 1.035 182 F HN 0.127 nan 8.300 nan 0.000 0.551 183 G N 0.295 109.104 108.800 0.015 0.000 2.470 183 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.220 183 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.220 183 G C 1.884 176.781 174.900 -0.005 0.000 1.121 183 G CA 0.861 45.955 45.100 -0.009 0.000 0.766 183 G HN 0.500 nan 8.290 nan 0.000 0.553 184 G N -0.400 108.401 108.800 0.002 0.000 3.042 184 G HA2 0.172 4.131 3.960 -0.003 0.000 0.212 184 G HA3 0.172 4.131 3.960 -0.003 0.000 0.212 184 G C 0.749 175.654 174.900 0.008 0.000 1.166 184 G CA -0.493 44.605 45.100 -0.004 0.000 0.767 184 G HN 0.115 nan 8.290 nan 0.000 0.546 185 R N 0.342 120.862 120.500 0.033 0.000 2.459 185 R HA 0.261 4.600 4.340 -0.003 0.000 0.281 185 R C -1.644 174.648 176.300 -0.012 0.000 1.050 185 R CA -2.434 53.680 56.100 0.024 0.000 1.055 185 R CB 1.266 31.598 30.300 0.054 0.000 1.045 185 R HN -0.031 nan 8.270 nan 0.000 0.495 186 P HA 0.048 nan 4.420 nan 0.000 0.225 186 P C 0.114 177.373 177.300 -0.068 0.000 1.156 186 P CA 1.105 64.179 63.100 -0.043 0.000 0.787 186 P CB 0.549 32.231 31.700 -0.030 0.000 0.802 187 I N -0.450 120.074 120.570 -0.078 0.000 2.499 187 I HA 0.338 4.506 4.170 -0.003 0.000 0.288 187 I C -0.746 175.272 176.117 -0.164 0.000 1.048 187 I CA -1.118 60.108 61.300 -0.124 0.000 1.062 187 I CB 3.228 41.148 38.000 -0.132 0.000 1.238 187 I HN -0.350 nan 8.210 nan 0.000 0.426 188 V N 5.418 125.234 119.914 -0.162 0.000 2.656 188 V HA 0.617 4.735 4.120 -0.003 0.000 0.307 188 V C -0.533 175.429 176.094 -0.221 0.000 1.051 188 V CA 0.118 62.313 62.300 -0.175 0.000 0.893 188 V CB 2.337 34.126 31.823 -0.057 0.000 0.999 188 V HN 0.802 nan 8.190 nan 0.000 0.426 189 T N 6.877 121.239 114.554 -0.321 0.000 2.807 189 T HA 0.403 4.752 4.350 -0.003 0.000 0.279 189 T C -0.685 173.770 174.700 -0.407 0.000 0.993 189 T CA -0.450 61.360 62.100 -0.483 0.000 0.970 189 T CB 1.204 69.558 68.868 -0.856 0.000 0.950 189 T HN 0.721 nan 8.240 nan 0.000 0.441 190 K N 3.576 123.737 120.400 -0.399 0.000 2.281 190 K HA 0.406 4.724 4.320 -0.003 0.000 0.272 190 K C -1.280 174.992 176.600 -0.546 0.000 1.048 190 K CA -0.518 55.516 56.287 -0.421 0.000 0.898 190 K CB 0.381 32.758 32.500 -0.206 0.000 1.128 190 K HN 0.386 nan 8.250 nan 0.000 0.460 191 F N 3.251 122.969 119.950 -0.388 0.000 2.404 191 F HA 0.324 4.850 4.527 -0.002 0.000 0.339 191 F C 0.475 176.074 175.800 -0.335 0.000 1.105 191 F CA -0.397 57.417 58.000 -0.309 0.000 1.087 191 F CB 1.308 40.151 39.000 -0.261 0.000 1.143 191 F HN 0.210 nan 8.300 nan 0.000 0.491 192 K N 3.236 123.553 120.400 -0.138 0.000 2.240 192 K HA 0.608 4.926 4.320 -0.003 0.000 0.271 192 K C -1.268 175.299 176.600 -0.054 0.000 1.018 192 K CA -0.644 55.393 56.287 -0.416 0.000 0.874 192 K CB 1.966 33.880 32.500 -0.977 0.000 1.098 192 K HN 0.314 nan 8.250 nan 0.000 0.458 193 V N 2.736 122.760 119.914 0.183 0.000 2.444 193 V HA 0.191 4.309 4.120 -0.003 0.000 0.294 193 V C 0.210 176.541 176.094 0.396 0.000 1.022 193 V CA -0.938 61.514 62.300 0.254 0.000 0.850 193 V CB 1.689 33.595 31.823 0.139 0.000 0.992 193 V HN 0.892 nan 8.190 nan 0.000 0.426 194 T N 1.382 116.131 114.554 0.326 0.000 2.913 194 T HA 0.223 4.571 4.350 -0.003 0.000 0.297 194 T C 0.343 175.116 174.700 0.122 0.000 1.029 194 T CA -0.565 61.656 62.100 0.202 0.000 1.104 194 T CB 0.521 69.489 68.868 0.166 0.000 0.964 194 T HN 0.567 nan 8.240 nan 0.000 0.532 195 N N 1.128 119.860 118.700 0.053 0.000 2.138 195 N HA 0.055 4.794 4.740 -0.003 0.000 0.271 195 N C 1.576 177.136 175.510 0.083 0.000 1.272 195 N CA 1.916 55.007 53.050 0.068 0.000 0.819 195 N CB -0.395 38.104 38.487 0.020 0.000 1.052 195 N HN 1.207 nan 8.380 nan 0.000 0.479 196 G N 1.467 110.329 108.800 0.104 0.000 2.217 196 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.246 196 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.246 196 G C 0.144 175.099 174.900 0.092 0.000 0.990 196 G CA 0.397 45.551 45.100 0.091 0.000 0.627 196 G HN 0.732 nan 8.290 nan 0.000 0.522 197 S N 1.372 117.133 115.700 0.102 0.000 2.560 197 S HA 0.374 4.842 4.470 -0.003 0.000 0.284 197 S C 0.677 175.329 174.600 0.085 0.000 1.327 197 S CA 0.004 58.255 58.200 0.084 0.000 1.055 197 S CB 0.970 64.224 63.200 0.090 0.000 0.868 197 S HN 0.467 nan 8.310 nan 0.000 0.506 198 K N 1.439 121.864 120.400 0.042 0.000 2.382 198 K HA 0.470 4.789 4.320 -0.003 0.000 0.275 198 K C 0.487 177.131 176.600 0.073 0.000 1.009 198 K CA 0.104 56.425 56.287 0.057 0.000 0.970 198 K CB 0.500 32.980 32.500 -0.034 0.000 0.934 198 K HN 0.831 nan 8.250 nan 0.000 0.479 199 G N 0.164 109.110 108.800 0.243 0.000 2.352 199 G HA2 0.400 4.358 3.960 -0.003 0.000 0.303 199 G HA3 0.400 4.358 3.960 -0.003 0.000 0.303 199 G C -1.306 173.769 174.900 0.292 0.000 1.593 199 G CA -0.592 44.704 45.100 0.326 0.000 0.963 199 G HN 0.760 nan 8.290 nan 0.000 0.685 200 G N -1.073 107.900 108.800 0.287 0.000 2.706 200 G HA2 0.636 4.594 3.960 -0.003 0.000 0.297 200 G HA3 0.636 4.594 3.960 -0.003 0.000 0.297 200 G C -1.576 173.586 174.900 0.438 0.000 1.403 200 G CA -0.737 44.509 45.100 0.244 0.000 0.954 200 G HN 1.275 nan 8.290 nan 0.000 0.500 201 Y N 2.654 123.262 120.300 0.513 0.000 2.480 201 Y HA 0.422 4.970 4.550 -0.003 0.000 0.341 201 Y C 1.333 177.468 175.900 0.392 0.000 1.031 201 Y CA -0.546 57.801 58.100 0.412 0.000 1.295 201 Y CB 0.767 39.442 38.460 0.358 0.000 1.162 201 Y HN 0.491 nan 8.280 nan 0.000 0.523 202 I N 1.014 121.497 120.570 -0.144 0.000 4.009 202 I HA 0.271 4.440 4.170 -0.003 0.000 0.331 202 I C 0.990 176.901 176.117 -0.344 0.000 1.462 202 I CA -0.066 61.170 61.300 -0.107 0.000 1.117 202 I CB 0.364 38.370 38.000 0.010 0.000 1.091 202 I HN 0.490 nan 8.210 nan 0.000 0.410 203 D N 3.413 123.360 120.400 -0.755 0.000 2.133 203 D HA -0.132 4.507 4.640 -0.003 0.000 0.195 203 D C -0.601 175.479 176.300 -0.366 0.000 0.997 203 D CA 2.029 55.713 54.000 -0.527 0.000 0.840 203 D CB -0.557 39.873 40.800 -0.616 0.000 0.947 203 D HN 0.291 nan 8.370 nan 0.000 0.452 204 P HA 0.003 nan 4.420 nan 0.000 0.234 204 P C 0.792 177.897 177.300 -0.325 0.000 1.167 204 P CA 0.909 63.722 63.100 -0.479 0.000 0.763 204 P CB -0.193 30.953 31.700 -0.923 0.000 0.835 205 I N -6.837 113.592 120.570 -0.236 0.000 4.147 205 I HA 0.307 4.475 4.170 -0.003 0.000 0.329 205 I C 0.476 176.564 176.117 -0.048 0.000 1.424 205 I CA -0.375 60.873 61.300 -0.085 0.000 1.127 205 I CB 0.275 38.284 38.000 0.016 0.000 1.128 205 I HN -0.280 nan 8.210 nan 0.000 0.417 206 S N 0.381 116.040 115.700 -0.068 0.000 2.585 206 S HA 0.135 4.603 4.470 -0.003 0.000 0.273 206 S C 0.801 175.377 174.600 -0.040 0.000 1.339 206 S CA -0.156 58.044 58.200 0.000 0.000 1.028 206 S CB 0.562 63.778 63.200 0.026 0.000 0.906 206 S HN 0.416 nan 8.310 nan 0.000 0.528 207 Y N 2.900 123.086 120.300 -0.190 0.000 2.421 207 Y HA 0.145 4.694 4.550 -0.003 0.000 0.292 207 Y C -0.057 175.467 175.900 -0.628 0.000 1.136 207 Y CA 1.226 59.054 58.100 -0.453 0.000 1.255 207 Y CB 0.122 38.189 38.460 -0.656 0.000 0.991 207 Y HN 0.615 nan 8.280 nan 0.000 0.552 208 F N 2.209 122.217 119.950 0.096 0.000 2.531 208 F HA 0.362 4.887 4.527 -0.002 0.000 0.333 208 F C -2.381 173.411 175.800 -0.012 0.000 1.292 208 F CA -3.433 54.593 58.000 0.044 0.000 1.184 208 F CB 0.170 39.221 39.000 0.085 0.000 1.426 208 F HN -0.135 nan 8.300 nan 0.000 0.559 209 P HA 0.242 nan 4.420 nan 0.000 0.268 209 P C 0.865 178.189 177.300 0.040 0.000 1.204 209 P CA 0.870 63.975 63.100 0.009 0.000 0.768 209 P CB 1.476 33.149 31.700 -0.046 0.000 0.842 210 G N 2.764 111.582 108.800 0.031 0.000 2.253 210 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.209 210 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.209 210 G C 0.959 175.881 174.900 0.035 0.000 0.997 210 G CA -0.129 44.991 45.100 0.033 0.000 0.640 210 G HN 0.507 nan 8.290 nan 0.000 0.496 211 Q N 0.151 119.983 119.800 0.053 0.000 2.369 211 Q HA 0.354 4.692 4.340 -0.003 0.000 0.206 211 Q C 1.372 177.427 176.000 0.092 0.000 0.963 211 Q CA 0.807 56.641 55.803 0.052 0.000 0.894 211 Q CB -0.004 28.788 28.738 0.089 0.000 0.965 211 Q HN 0.848 nan 8.270 nan 0.000 0.475 212 L N 1.586 122.871 121.223 0.104 0.000 3.634 212 L HA -0.227 4.112 4.340 -0.003 0.000 0.423 212 L C 0.061 177.081 176.870 0.250 0.000 1.253 212 L CA 0.067 55.051 54.840 0.241 0.000 0.885 212 L CB -1.923 40.302 42.059 0.277 0.000 1.789 212 L HN 0.327 nan 8.230 nan 0.000 0.904 213 E N 0.583 120.832 120.200 0.081 0.000 2.360 213 E HA 0.421 4.770 4.350 -0.003 0.000 0.269 213 E C -0.387 176.323 176.600 0.184 0.000 1.022 213 E CA -0.467 56.027 56.400 0.156 0.000 0.887 213 E CB 1.182 30.965 29.700 0.139 0.000 0.990 213 E HN 0.160 nan 8.360 nan 0.000 0.426 214 V N 6.126 126.217 119.914 0.295 0.000 2.384 214 V HA 0.237 4.355 4.120 -0.003 0.000 0.287 214 V C -0.468 175.773 176.094 0.244 0.000 1.020 214 V CA -0.785 61.713 62.300 0.329 0.000 0.850 214 V CB 1.292 33.344 31.823 0.381 0.000 0.987 214 V HN 0.593 nan 8.190 nan 0.000 0.436 215 L N 7.003 128.367 121.223 0.234 0.000 2.275 215 L HA 0.600 4.939 4.340 -0.003 0.000 0.288 215 L C -0.504 176.558 176.870 0.319 0.000 1.046 215 L CA 0.292 55.269 54.840 0.229 0.000 0.805 215 L CB 1.001 43.142 42.059 0.138 0.000 1.193 215 L HN 0.497 nan 8.230 nan 0.000 0.426 216 L N 6.336 127.659 121.223 0.167 0.000 2.334 216 L HA 0.625 4.963 4.340 -0.003 0.000 0.272 216 L C -2.067 174.691 176.870 -0.187 0.000 1.020 216 L CA -2.146 52.676 54.840 -0.031 0.000 0.812 216 L CB 1.336 43.302 42.059 -0.156 0.000 1.264 216 L HN 0.463 nan 8.230 nan 0.000 0.439 217 P HA 0.068 nan 4.420 nan 0.000 0.271 217 P C -0.966 176.178 177.300 -0.260 0.000 1.233 217 P CA -0.405 62.239 63.100 -0.761 0.000 0.789 217 P CB 0.365 31.522 31.700 -0.905 0.000 0.951 218 R N 1.235 121.564 120.500 -0.286 0.000 2.649 218 R HA 0.258 4.596 4.340 -0.003 0.000 0.270 218 R C -0.061 176.107 176.300 -0.221 0.000 1.105 218 R CA -0.481 55.384 56.100 -0.392 0.000 1.193 218 R CB -0.309 29.510 30.300 -0.803 0.000 1.120 218 R HN 0.328 nan 8.270 nan 0.000 0.561 219 N N -0.670 117.939 118.700 -0.152 0.000 2.725 219 N HA -0.236 4.503 4.740 -0.003 0.000 0.249 219 N C -1.204 174.216 175.510 -0.150 0.000 1.103 219 N CA 1.213 54.192 53.050 -0.117 0.000 0.707 219 N CB -1.545 36.902 38.487 -0.066 0.000 1.043 219 N HN 0.770 nan 8.380 nan 0.000 0.553 220 N N -0.441 118.166 118.700 -0.154 0.000 2.530 220 N HA 0.289 5.027 4.740 -0.003 0.000 0.277 220 N C -0.599 174.803 175.510 -0.180 0.000 1.168 220 N CA -0.059 52.892 53.050 -0.164 0.000 0.979 220 N CB 0.629 39.028 38.487 -0.147 0.000 1.141 220 N HN 0.021 nan 8.380 nan 0.000 0.459 221 S N 1.213 116.721 115.700 -0.320 0.000 2.549 221 S HA 0.506 4.974 4.470 -0.003 0.000 0.297 221 S C -1.303 172.973 174.600 -0.540 0.000 1.115 221 S CA -0.521 57.368 58.200 -0.519 0.000 1.059 221 S CB 0.737 63.499 63.200 -0.730 0.000 1.046 221 S HN 0.545 nan 8.310 nan 0.000 0.506 222 Y N -0.579 119.518 120.300 -0.338 0.000 2.597 222 Y HA 0.698 5.247 4.550 -0.003 0.000 0.340 222 Y C -1.472 174.614 175.900 0.309 0.000 1.097 222 Y CA -1.631 56.444 58.100 -0.042 0.000 1.037 222 Y CB 0.780 39.341 38.460 0.168 0.000 1.305 222 Y HN 0.618 nan 8.280 nan 0.000 0.463 223 Y N 2.845 123.457 120.300 0.520 0.000 2.328 223 Y HA 0.641 5.190 4.550 -0.003 0.000 0.337 223 Y C -0.928 175.161 175.900 0.316 0.000 0.966 223 Y CA -1.381 56.944 58.100 0.375 0.000 1.136 223 Y CB 0.997 39.656 38.460 0.331 0.000 1.170 223 Y HN 0.719 nan 8.280 nan 0.000 0.470 224 I N 6.406 126.904 120.570 -0.120 0.000 2.363 224 I HA 0.029 4.198 4.170 -0.003 0.000 0.292 224 I C 0.929 176.829 176.117 -0.362 0.000 1.075 224 I CA 0.293 61.538 61.300 -0.093 0.000 1.333 224 I CB 0.980 39.008 38.000 0.046 0.000 1.415 224 I HN 0.851 nan 8.210 nan 0.000 0.502 225 S N 2.933 118.571 115.700 -0.105 0.000 2.486 225 S HA 0.112 4.580 4.470 -0.003 0.000 0.220 225 S C 0.330 174.926 174.600 -0.006 0.000 1.011 225 S CA -0.056 58.147 58.200 0.005 0.000 0.921 225 S CB 0.226 63.542 63.200 0.194 0.000 0.785 225 S HN 0.663 nan 8.310 nan 0.000 0.517 226 D N -0.134 120.252 120.400 -0.024 0.000 2.803 226 D HA 0.522 5.160 4.640 -0.003 0.000 0.218 226 D C -1.614 174.684 176.300 -0.003 0.000 1.245 226 D CA -0.239 53.756 54.000 -0.008 0.000 0.821 226 D CB 1.867 42.669 40.800 0.003 0.000 1.626 226 D HN 0.187 nan 8.370 nan 0.000 0.487 227 M N 2.346 121.966 119.600 0.033 0.000 2.271 227 M HA 0.395 4.874 4.480 -0.003 0.000 0.285 227 M C -1.017 175.432 176.300 0.248 0.000 1.059 227 M CA -0.785 54.584 55.300 0.116 0.000 0.940 227 M CB 2.592 35.243 32.600 0.084 0.000 1.636 227 M HN 0.113 nan 8.290 nan 0.000 0.460 228 Q N 2.619 122.545 119.800 0.210 0.000 2.416 228 Q HA 0.620 4.959 4.340 -0.003 0.000 0.281 228 Q C -1.124 174.790 176.000 -0.143 0.000 1.067 228 Q CA -0.700 55.177 55.803 0.123 0.000 0.809 228 Q CB 3.309 32.068 28.738 0.035 0.000 1.418 228 Q HN 0.769 nan 8.270 nan 0.000 0.411 229 I N 1.611 121.987 120.570 -0.323 0.000 2.529 229 I HA 0.066 4.234 4.170 -0.003 0.000 0.284 229 I C 1.037 177.038 176.117 -0.194 0.000 1.082 229 I CA 0.052 61.110 61.300 -0.405 0.000 1.406 229 I CB 0.932 38.657 38.000 -0.458 0.000 1.405 229 I HN 0.600 nan 8.210 nan 0.000 0.548 230 S N 6.134 121.732 115.700 -0.170 0.000 2.589 230 S HA 0.200 4.668 4.470 -0.003 0.000 0.265 230 S C -1.754 172.794 174.600 -0.086 0.000 1.342 230 S CA -0.989 57.147 58.200 -0.105 0.000 1.005 230 S CB 0.535 63.678 63.200 -0.094 0.000 0.909 230 S HN 0.424 nan 8.310 nan 0.000 0.555 231 P HA -0.135 nan 4.420 nan 0.000 0.217 231 P C 0.939 178.209 177.300 -0.050 0.000 1.148 231 P CA 1.391 64.462 63.100 -0.048 0.000 0.828 231 P CB -0.249 31.429 31.700 -0.037 0.000 0.783 232 N N -1.498 117.169 118.700 -0.055 0.000 2.398 232 N HA -0.049 4.690 4.740 -0.003 0.000 0.188 232 N C 0.144 175.617 175.510 -0.061 0.000 1.122 232 N CA 0.153 53.173 53.050 -0.051 0.000 0.866 232 N CB -1.209 37.251 38.487 -0.045 0.000 0.970 232 N HN -0.024 nan 8.380 nan 0.000 0.462 233 N N -0.136 118.516 118.700 -0.080 0.000 2.800 233 N HA -0.183 4.556 4.740 -0.003 0.000 0.250 233 N C -0.217 175.229 175.510 -0.106 0.000 1.078 233 N CA 0.806 53.797 53.050 -0.099 0.000 0.804 233 N CB -1.069 37.373 38.487 -0.076 0.000 1.135 233 N HN 0.598 nan 8.380 nan 0.000 0.565 234 R N 0.191 120.633 120.500 -0.097 0.000 2.508 234 R HA 0.223 4.562 4.340 -0.003 0.000 0.300 234 R C 0.351 176.593 176.300 -0.097 0.000 0.970 234 R CA 0.047 56.095 56.100 -0.086 0.000 1.102 234 R CB 0.989 31.253 30.300 -0.060 0.000 1.246 234 R HN 0.280 nan 8.270 nan 0.000 0.539 235 Q N 0.713 120.437 119.800 -0.126 0.000 2.379 235 Q HA 0.428 4.766 4.340 -0.003 0.000 0.278 235 Q C -1.468 174.420 176.000 -0.188 0.000 1.068 235 Q CA -0.669 55.059 55.803 -0.126 0.000 0.816 235 Q CB 2.121 30.804 28.738 -0.092 0.000 1.387 235 Q HN 0.071 nan 8.270 nan 0.000 0.413 236 I N 3.409 123.869 120.570 -0.184 0.000 2.359 236 I HA 0.339 4.507 4.170 -0.003 0.000 0.294 236 I C -0.432 175.606 176.117 -0.132 0.000 0.987 236 I CA -0.410 60.764 61.300 -0.211 0.000 1.225 236 I CB 1.350 39.252 38.000 -0.164 0.000 1.366 236 I HN 0.544 nan 8.210 nan 0.000 0.466 237 M N 7.480 127.017 119.600 -0.104 0.000 2.114 237 M HA 0.520 4.999 4.480 -0.003 0.000 0.332 237 M C -0.809 175.454 176.300 -0.061 0.000 1.014 237 M CA -0.277 54.975 55.300 -0.079 0.000 0.956 237 M CB 1.553 34.119 32.600 -0.057 0.000 1.551 237 M HN 0.363 nan 8.290 nan 0.000 0.427 238 I N 1.959 122.460 120.570 -0.115 0.000 2.460 238 I HA 0.453 4.622 4.170 -0.003 0.000 0.298 238 I C -0.121 175.885 176.117 -0.184 0.000 0.989 238 I CA -0.576 60.647 61.300 -0.129 0.000 1.173 238 I CB 2.266 40.155 38.000 -0.186 0.000 1.338 238 I HN 0.557 nan 8.210 nan 0.000 0.456 239 T N 4.831 119.301 114.554 -0.140 0.000 2.797 239 T HA 0.713 5.061 4.350 -0.003 0.000 0.279 239 T C -0.481 174.134 174.700 -0.141 0.000 0.991 239 T CA -0.559 61.440 62.100 -0.169 0.000 0.979 239 T CB 1.614 70.423 68.868 -0.098 0.000 0.943 239 T HN 0.695 nan 8.240 nan 0.000 0.444 240 A N 3.859 126.558 122.820 -0.202 0.000 2.422 240 A HA 0.800 5.119 4.320 -0.003 0.000 0.302 240 A C -0.652 177.004 177.584 0.120 0.000 1.041 240 A CA -0.797 51.230 52.037 -0.017 0.000 0.708 240 A CB 1.246 20.118 19.000 -0.212 0.000 1.257 240 A HN 0.774 nan 8.150 nan 0.000 0.414 241 M N 3.775 123.555 119.600 0.300 0.000 2.167 241 M HA 0.355 4.833 4.480 -0.003 0.000 0.333 241 M C -0.634 175.909 176.300 0.405 0.000 1.030 241 M CA -0.482 54.978 55.300 0.267 0.000 0.963 241 M CB 1.156 33.879 32.600 0.205 0.000 1.589 241 M HN 0.507 nan 8.290 nan 0.000 0.431 242 I N 4.716 125.461 120.570 0.291 0.000 2.575 242 I HA 0.301 4.469 4.170 -0.003 0.000 0.285 242 I C -0.359 175.907 176.117 0.248 0.000 1.085 242 I CA 0.364 61.780 61.300 0.194 0.000 1.403 242 I CB 0.218 38.250 38.000 0.053 0.000 1.409 242 I HN 0.589 nan 8.210 nan 0.000 0.557 243 F N 4.715 124.742 119.950 0.128 0.000 2.686 243 F HA 0.772 5.297 4.527 -0.003 0.000 0.311 243 F C -0.479 175.352 175.800 0.051 0.000 1.128 243 F CA -1.173 56.878 58.000 0.084 0.000 0.946 243 F CB 1.433 40.478 39.000 0.075 0.000 1.336 243 F HN 0.557 nan 8.300 nan 0.000 0.457 244 K N 0.000 120.592 120.400 0.320 0.000 2.780 244 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 244 K CA 0.000 56.398 56.287 0.185 0.000 0.838 244 K CB 0.000 32.531 32.500 0.051 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543