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 2f16_1_X DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QKSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYDNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.350 176.300 0.083 0.000 1.140 -1 M CA 0.000 55.360 55.300 0.101 0.000 0.988 -1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 I N 0.871 121.337 120.570 -0.173 0.000 2.395 2 I HA 0.306 4.476 4.170 0.000 0.000 0.289 2 I C -0.221 175.796 176.117 -0.167 0.000 1.023 2 I CA -0.080 61.070 61.300 -0.251 0.000 1.350 2 I CB 0.659 38.316 38.000 -0.571 0.000 1.409 2 I HN 0.220 nan 8.210 nan 0.000 0.507 3 I N 7.689 128.194 120.570 -0.108 0.000 2.503 3 I HA 0.383 4.553 4.170 0.000 0.000 0.282 3 I C -0.780 175.295 176.117 -0.070 0.000 1.059 3 I CA 0.011 61.272 61.300 -0.065 0.000 1.081 3 I CB 0.914 38.933 38.000 0.031 0.000 1.210 3 I HN 0.274 nan 8.210 nan 0.000 0.450 4 L N 4.745 125.913 121.223 -0.093 0.000 2.341 4 L HA 1.014 5.354 4.340 0.000 0.000 0.267 4 L C 0.204 177.045 176.870 -0.048 0.000 1.009 4 L CA -0.805 53.984 54.840 -0.086 0.000 0.819 4 L CB 2.326 44.322 42.059 -0.104 0.000 1.323 4 L HN 0.637 nan 8.230 nan 0.000 0.425 5 G N 1.618 110.409 108.800 -0.015 0.000 2.731 5 G HA2 0.674 4.634 3.960 0.000 0.000 0.298 5 G HA3 0.674 4.634 3.960 0.000 0.000 0.298 5 G C -2.041 172.893 174.900 0.057 0.000 1.424 5 G CA -0.336 44.773 45.100 0.014 0.000 1.029 5 G HN 0.548 nan 8.290 nan 0.000 0.518 6 I N 1.170 121.782 120.570 0.070 0.000 2.534 6 I HA 0.630 4.800 4.170 0.000 0.000 0.288 6 I C -0.452 175.745 176.117 0.133 0.000 1.077 6 I CA -1.186 60.190 61.300 0.125 0.000 1.051 6 I CB 1.836 39.924 38.000 0.147 0.000 1.234 6 I HN 0.507 nan 8.210 nan 0.000 0.425 7 R N 7.883 128.471 120.500 0.148 0.000 2.204 7 R HA 0.573 4.913 4.340 0.000 0.000 0.341 7 R C -0.878 175.584 176.300 0.270 0.000 1.035 7 R CA -0.488 55.701 56.100 0.149 0.000 0.887 7 R CB 0.885 31.223 30.300 0.063 0.000 1.114 7 R HN 0.591 nan 8.270 nan 0.000 0.473 8 V N 1.471 121.508 119.914 0.204 0.000 3.553 8 V HA 0.377 4.497 4.120 0.000 0.000 0.287 8 V C 0.013 176.179 176.094 0.120 0.000 1.111 8 V CA -1.050 61.353 62.300 0.172 0.000 0.950 8 V CB 0.708 32.602 31.823 0.119 0.000 1.243 8 V HN 0.728 nan 8.190 nan 0.000 0.443 9 Q N 0.751 120.594 119.800 0.073 0.000 2.520 9 Q HA 0.037 4.377 4.340 0.000 0.000 0.320 9 Q C 0.842 176.901 176.000 0.099 0.000 1.104 9 Q CA 1.376 57.217 55.803 0.064 0.000 1.062 9 Q CB -0.622 28.137 28.738 0.037 0.000 1.005 9 Q HN 0.781 nan 8.270 nan 0.000 0.390 10 K N 1.328 121.681 120.400 -0.079 0.000 6.552 10 K HA -0.376 3.944 4.320 0.000 0.000 0.431 10 K C 0.371 176.908 176.600 -0.104 0.000 0.629 10 K CA 2.385 58.624 56.287 -0.080 0.000 1.394 10 K CB -1.574 30.870 32.500 -0.092 0.000 0.877 10 K HN 0.833 nan 8.250 nan 0.000 0.885 11 S N 0.032 115.842 115.700 0.183 0.000 2.767 11 S HA 0.637 5.107 4.470 0.000 0.000 0.300 11 S C -0.279 174.408 174.600 0.145 0.000 1.123 11 S CA -0.958 57.349 58.200 0.179 0.000 0.992 11 S CB 2.290 65.549 63.200 0.099 0.000 1.138 11 S HN 0.153 nan 8.310 nan 0.000 0.550 12 V N 1.033 121.024 119.914 0.128 0.000 2.656 12 V HA 0.534 4.654 4.120 0.000 0.000 0.307 12 V C -0.737 175.401 176.094 0.074 0.000 1.051 12 V CA -0.659 61.699 62.300 0.097 0.000 0.893 12 V CB 1.275 33.149 31.823 0.086 0.000 0.999 12 V HN 0.865 nan 8.190 nan 0.000 0.426 13 I N 4.994 125.601 120.570 0.061 0.000 2.433 13 I HA 0.508 4.678 4.170 0.000 0.000 0.292 13 I C -0.786 175.335 176.117 0.005 0.000 1.001 13 I CA -0.471 60.847 61.300 0.032 0.000 1.119 13 I CB 1.795 39.815 38.000 0.034 0.000 1.289 13 I HN 0.320 nan 8.210 nan 0.000 0.438 14 L N 5.894 127.104 121.223 -0.022 0.000 2.325 14 L HA 0.748 5.088 4.340 0.000 0.000 0.281 14 L C -0.175 176.634 176.870 -0.102 0.000 1.004 14 L CA -0.634 54.179 54.840 -0.045 0.000 0.823 14 L CB 1.796 43.838 42.059 -0.028 0.000 1.236 14 L HN 0.661 nan 8.230 nan 0.000 0.415 15 A N 2.495 125.238 122.820 -0.128 0.000 2.303 15 A HA 0.834 5.154 4.320 0.000 0.000 0.320 15 A C -0.531 176.958 177.584 -0.158 0.000 1.192 15 A CA -0.407 51.515 52.037 -0.191 0.000 0.821 15 A CB 1.212 20.068 19.000 -0.241 0.000 1.188 15 A HN 0.607 nan 8.150 nan 0.000 0.492 16 S N 1.261 116.870 115.700 -0.151 0.000 2.614 16 S HA 0.525 4.995 4.470 0.000 0.000 0.288 16 S C 0.066 174.610 174.600 -0.094 0.000 1.137 16 S CA -0.546 57.569 58.200 -0.140 0.000 0.992 16 S CB 1.542 64.643 63.200 -0.165 0.000 1.026 16 S HN 1.226 nan 8.310 nan 0.000 0.486 17 S N 2.461 118.109 115.700 -0.086 0.000 2.559 17 S HA 0.132 4.602 4.470 0.000 0.000 0.282 17 S C 0.528 175.164 174.600 0.060 0.000 1.336 17 S CA -0.244 57.986 58.200 0.051 0.000 1.037 17 S CB 0.435 63.657 63.200 0.038 0.000 0.853 17 S HN 0.755 nan 8.310 nan 0.000 0.523 18 K N 0.485 120.956 120.400 0.118 0.000 2.354 18 K HA 0.274 4.594 4.320 0.000 0.000 0.194 18 K C 0.737 177.378 176.600 0.069 0.000 1.038 18 K CA 0.312 56.639 56.287 0.067 0.000 1.052 18 K CB 0.311 32.846 32.500 0.057 0.000 0.861 18 K HN 0.737 nan 8.250 nan 0.000 0.535 19 A N 1.361 124.241 122.820 0.100 0.000 2.371 19 A HA 0.374 4.694 4.320 0.000 0.000 0.257 19 A C -0.180 177.446 177.584 0.071 0.000 1.089 19 A CA -0.132 51.954 52.037 0.082 0.000 0.794 19 A CB 0.643 19.705 19.000 0.104 0.000 1.029 19 A HN -0.004 nan 8.150 nan 0.000 0.488 20 V N 2.850 122.799 119.914 0.058 0.000 2.501 20 V HA 0.287 4.407 4.120 0.000 0.000 0.277 20 V C -0.222 175.901 176.094 0.048 0.000 1.004 20 V CA -0.363 61.970 62.300 0.055 0.000 0.862 20 V CB 1.339 33.194 31.823 0.053 0.000 1.035 20 V HN 0.966 nan 8.190 nan 0.000 0.448 21 T N 5.131 119.715 114.554 0.051 0.000 2.829 21 T HA 0.594 4.944 4.350 0.000 0.000 0.282 21 T C -0.128 174.595 174.700 0.039 0.000 0.990 21 T CA -0.688 61.437 62.100 0.043 0.000 1.028 21 T CB 1.254 70.150 68.868 0.047 0.000 0.951 21 T HN 0.325 nan 8.240 nan 0.000 0.460 22 R N 2.226 122.745 120.500 0.032 0.000 2.472 22 R HA 0.527 4.867 4.340 0.000 0.000 0.294 22 R C 0.908 177.222 176.300 0.023 0.000 1.243 22 R CA -0.028 56.088 56.100 0.028 0.000 1.023 22 R CB 0.718 31.034 30.300 0.026 0.000 1.157 22 R HN 1.048 nan 8.270 nan 0.000 0.530 23 G N 2.451 111.265 108.800 0.023 0.000 2.720 23 G HA2 -0.399 3.562 3.960 0.000 0.000 0.293 23 G HA3 -0.399 3.562 3.960 0.000 0.000 0.293 23 G C 0.666 175.577 174.900 0.018 0.000 1.256 23 G CA 0.466 45.577 45.100 0.019 0.000 0.974 23 G HN 0.495 nan 8.290 nan 0.000 0.551 24 I N 1.954 122.533 120.570 0.015 0.000 3.462 24 I HA 0.456 4.626 4.170 0.000 0.000 0.290 24 I C 1.024 177.149 176.117 0.014 0.000 1.236 24 I CA 1.370 62.678 61.300 0.013 0.000 1.418 24 I CB 0.375 38.381 38.000 0.010 0.000 1.102 24 I HN 0.367 nan 8.210 nan 0.000 0.441 25 S N -0.229 115.480 115.700 0.015 0.000 2.537 25 S HA 0.541 5.011 4.470 0.000 0.000 0.301 25 S C -0.503 174.108 174.600 0.019 0.000 1.092 25 S CA -0.628 57.581 58.200 0.015 0.000 1.048 25 S CB 2.243 65.451 63.200 0.013 0.000 1.053 25 S HN -0.121 nan 8.310 nan 0.000 0.501 26 V N 4.150 124.074 119.914 0.018 0.000 2.339 26 V HA 0.167 4.287 4.120 0.000 0.000 0.261 26 V C 1.025 177.132 176.094 0.021 0.000 1.058 26 V CA -0.092 62.221 62.300 0.022 0.000 0.897 26 V CB 0.026 31.860 31.823 0.018 0.000 1.052 26 V HN 0.829 nan 8.190 nan 0.000 0.480 27 L N 2.945 124.183 121.223 0.025 0.000 2.217 27 L HA 0.118 4.458 4.340 0.000 0.000 0.211 27 L C 1.116 178.001 176.870 0.025 0.000 1.107 27 L CA 1.269 56.123 54.840 0.024 0.000 0.783 27 L CB -0.102 41.973 42.059 0.027 0.000 0.919 27 L HN 0.532 nan 8.230 nan 0.000 0.442 28 K N -0.310 120.107 120.400 0.029 0.000 2.546 28 K HA 0.142 4.462 4.320 0.000 0.000 0.264 28 K C -1.368 175.250 176.600 0.030 0.000 0.937 28 K CA -0.375 55.929 56.287 0.028 0.000 0.833 28 K CB 1.750 34.270 32.500 0.033 0.000 1.378 28 K HN -0.099 nan 8.250 nan 0.000 0.432 29 D N 0.050 120.465 120.400 0.026 0.000 2.563 29 D HA 0.041 4.681 4.640 0.000 0.000 0.237 29 D C -0.294 176.022 176.300 0.028 0.000 1.282 29 D CA -0.196 53.819 54.000 0.026 0.000 0.816 29 D CB 0.448 41.257 40.800 0.014 0.000 1.066 29 D HN 0.288 nan 8.370 nan 0.000 0.501 30 S N -0.869 114.848 115.700 0.028 0.000 2.794 30 S HA 0.245 4.715 4.470 0.000 0.000 0.244 30 S C -0.689 173.927 174.600 0.027 0.000 1.045 30 S CA -0.846 57.370 58.200 0.026 0.000 1.114 30 S CB 0.053 63.266 63.200 0.023 0.000 1.085 30 S HN -0.020 nan 8.310 nan 0.000 0.488 31 D N 2.113 122.530 120.400 0.029 0.000 2.277 31 D HA 0.331 4.971 4.640 0.000 0.000 0.249 31 D C -0.924 175.381 176.300 0.008 0.000 1.134 31 D CA 0.187 54.205 54.000 0.030 0.000 0.863 31 D CB 1.121 41.944 40.800 0.039 0.000 1.143 31 D HN 0.218 nan 8.370 nan 0.000 0.458 32 D N 3.209 123.615 120.400 0.011 0.000 2.456 32 D HA 0.101 4.741 4.640 0.000 0.000 0.219 32 D C -0.375 175.891 176.300 -0.057 0.000 1.126 32 D CA -0.365 53.624 54.000 -0.019 0.000 0.890 32 D CB 0.442 41.245 40.800 0.005 0.000 1.025 32 D HN 0.264 nan 8.370 nan 0.000 0.511 33 K N 2.216 122.505 120.400 -0.185 0.000 3.277 33 K HA 0.130 4.450 4.320 0.000 0.000 0.280 33 K C 0.152 176.229 176.600 -0.870 0.000 1.182 33 K CA 0.009 55.983 56.287 -0.523 0.000 1.219 33 K CB 0.334 32.535 32.500 -0.498 0.000 1.373 33 K HN 0.197 nan 8.250 nan 0.000 0.392 34 T N -0.413 113.942 114.554 -0.332 0.000 2.843 34 T HA 0.498 4.848 4.350 0.000 0.000 0.302 34 T C -1.652 173.176 174.700 0.213 0.000 1.232 34 T CA -0.914 61.127 62.100 -0.097 0.000 1.009 34 T CB 1.125 69.946 68.868 -0.079 0.000 1.254 34 T HN 0.047 nan 8.240 nan 0.000 0.504 35 R N 2.053 122.696 120.500 0.238 0.000 2.626 35 R HA 0.324 4.664 4.340 0.000 0.000 0.274 35 R C -1.179 175.180 176.300 0.098 0.000 1.031 35 R CA -0.732 55.471 56.100 0.171 0.000 0.898 35 R CB 1.839 32.244 30.300 0.175 0.000 1.222 35 R HN 0.765 nan 8.270 nan 0.000 0.455 36 Q N 3.612 123.444 119.800 0.054 0.000 2.322 36 Q HA 0.253 4.593 4.340 0.000 0.000 0.256 36 Q C 0.348 176.355 176.000 0.013 0.000 0.960 36 Q CA -0.162 55.658 55.803 0.029 0.000 0.934 36 Q CB 0.890 29.632 28.738 0.007 0.000 1.200 36 Q HN 0.638 nan 8.270 nan 0.000 0.435 37 L N 2.137 123.368 121.223 0.014 0.000 2.131 37 L HA 0.047 4.387 4.340 0.000 0.000 0.206 37 L C 0.745 177.602 176.870 -0.022 0.000 1.087 37 L CA 0.523 55.355 54.840 -0.013 0.000 0.767 37 L CB -0.183 41.870 42.059 -0.009 0.000 0.917 37 L HN 0.653 nan 8.230 nan 0.000 0.441 38 S N -3.516 112.179 115.700 -0.008 0.000 2.588 38 S HA 0.345 4.815 4.470 0.000 0.000 0.269 38 S C -2.373 172.209 174.600 -0.030 0.000 1.157 38 S CA -1.099 57.094 58.200 -0.011 0.000 0.824 38 S CB 1.449 64.653 63.200 0.005 0.000 1.126 38 S HN -0.267 nan 8.310 nan 0.000 0.464 39 P HA -0.182 nan 4.420 nan 0.000 0.218 39 P C 0.343 177.409 177.300 -0.390 0.000 1.150 39 P CA 1.826 64.788 63.100 -0.230 0.000 0.841 39 P CB -0.370 31.173 31.700 -0.262 0.000 0.784 40 H N -2.492 116.592 119.070 0.023 0.000 2.581 40 H HA 0.312 4.868 4.556 0.000 0.000 0.275 40 H C -0.246 175.124 175.328 0.071 0.000 1.126 40 H CA -0.009 56.075 56.048 0.060 0.000 1.097 40 H CB 0.339 30.156 29.762 0.092 0.000 1.626 40 H HN -0.049 nan 8.280 nan 0.000 0.565 41 T N 1.444 116.064 114.554 0.110 0.000 2.937 41 T HA 0.401 4.751 4.350 0.000 0.000 0.297 41 T C -1.192 173.550 174.700 0.070 0.000 0.991 41 T CA -0.569 61.590 62.100 0.098 0.000 0.990 41 T CB 1.839 70.754 68.868 0.077 0.000 0.991 41 T HN 0.011 nan 8.240 nan 0.000 0.440 42 L N 3.463 124.736 121.223 0.084 0.000 2.362 42 L HA 0.834 5.174 4.340 0.000 0.000 0.271 42 L C -1.007 175.922 176.870 0.098 0.000 1.002 42 L CA -0.800 54.085 54.840 0.074 0.000 0.818 42 L CB 1.907 43.999 42.059 0.056 0.000 1.298 42 L HN 0.763 nan 8.230 nan 0.000 0.420 43 M N 3.645 123.313 119.600 0.114 0.000 2.263 43 M HA 0.577 5.057 4.480 0.000 0.000 0.295 43 M C -1.036 175.365 176.300 0.169 0.000 1.028 43 M CA -0.320 55.077 55.300 0.161 0.000 0.921 43 M CB 1.807 34.523 32.600 0.194 0.000 1.601 43 M HN 0.779 nan 8.290 nan 0.000 0.440 44 S N 3.761 119.523 115.700 0.104 0.000 2.651 44 S HA 0.924 5.394 4.470 0.000 0.000 0.291 44 S C -0.818 173.795 174.600 0.021 0.000 1.141 44 S CA -0.603 57.546 58.200 -0.085 0.000 1.027 44 S CB 1.353 64.495 63.200 -0.097 0.000 1.043 44 S HN 0.645 nan 8.310 nan 0.000 0.530 45 F N -2.106 117.881 119.950 0.062 0.000 2.654 45 F HA 0.929 5.456 4.527 0.000 0.000 0.308 45 F C -0.780 175.030 175.800 0.016 0.000 1.108 45 F CA -1.262 56.766 58.000 0.046 0.000 0.957 45 F CB 1.129 40.174 39.000 0.076 0.000 1.309 45 F HN 0.933 nan 8.300 nan 0.000 0.446 46 A N 1.012 123.938 122.820 0.178 0.000 2.549 46 A HA 1.005 5.325 4.320 0.000 0.000 0.297 46 A C -0.331 177.281 177.584 0.047 0.000 1.061 46 A CA -0.185 51.912 52.037 0.099 0.000 0.690 46 A CB 1.314 20.323 19.000 0.016 0.000 1.287 46 A HN 2.451 nan 8.150 nan 0.000 0.402 47 G N 0.044 108.868 108.800 0.040 0.000 2.398 47 G HA2 0.470 4.430 3.960 0.000 0.000 0.251 47 G HA3 0.470 4.430 3.960 0.000 0.000 0.251 47 G C -0.789 174.105 174.900 -0.009 0.000 1.277 47 G CA -0.034 45.050 45.100 -0.028 0.000 0.927 47 G HN 1.203 nan 8.290 nan 0.000 0.477 48 E N 0.966 121.142 120.200 -0.040 0.000 2.481 48 E HA 0.470 4.820 4.350 0.000 0.000 0.263 48 E C 1.584 178.197 176.600 0.020 0.000 0.992 48 E CA 1.278 57.666 56.400 -0.020 0.000 0.938 48 E CB 0.968 30.645 29.700 -0.038 0.000 0.933 48 E HN 1.376 nan 8.360 nan 0.000 0.453 49 A N 4.248 127.082 122.820 0.024 0.000 1.882 49 A HA -0.267 4.053 4.320 0.000 0.000 0.220 49 A C 1.948 179.560 177.584 0.047 0.000 1.253 49 A CA 2.688 54.748 52.037 0.038 0.000 0.664 49 A CB -1.529 17.488 19.000 0.029 0.000 0.838 49 A HN 0.770 nan 8.150 nan 0.000 0.460 50 G N -1.346 107.479 108.800 0.041 0.000 2.411 50 G HA2 -0.042 3.918 3.960 0.000 0.000 0.213 50 G HA3 -0.042 3.918 3.960 0.000 0.000 0.213 50 G C 1.047 175.987 174.900 0.067 0.000 1.166 50 G CA 1.037 46.167 45.100 0.049 0.000 0.802 50 G HN 0.466 nan 8.290 nan 0.000 0.533 51 D N 0.618 121.072 120.400 0.090 0.000 2.172 51 D HA -0.129 4.511 4.640 0.000 0.000 0.196 51 D C 2.416 178.760 176.300 0.074 0.000 0.999 51 D CA 1.406 55.507 54.000 0.168 0.000 0.856 51 D CB -0.636 40.277 40.800 0.189 0.000 0.934 51 D HN 0.198 nan 8.370 nan 0.000 0.453 52 T N 0.341 114.910 114.554 0.025 0.000 2.580 52 T HA -0.135 4.215 4.350 0.000 0.000 0.265 52 T C 2.138 176.655 174.700 -0.304 0.000 1.063 52 T CA 1.415 63.491 62.100 -0.039 0.000 1.170 52 T CB -0.275 68.669 68.868 0.127 0.000 0.863 52 T HN -0.045 nan 8.240 nan 0.000 0.418 53 V N 1.492 121.294 119.914 -0.187 0.000 2.379 53 V HA -0.099 4.021 4.120 0.000 0.000 0.245 53 V C 2.783 178.771 176.094 -0.176 0.000 1.044 53 V CA 1.343 63.489 62.300 -0.257 0.000 1.036 53 V CB -0.564 31.234 31.823 -0.040 0.000 0.664 53 V HN 0.434 nan 8.190 nan 0.000 0.453 54 Q N -0.768 119.002 119.800 -0.049 0.000 2.112 54 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 54 Q C 2.141 178.130 176.000 -0.019 0.000 0.987 54 Q CA 2.213 58.027 55.803 0.018 0.000 0.858 54 Q CB -0.451 28.358 28.738 0.118 0.000 0.905 54 Q HN 0.700 nan 8.270 nan 0.000 0.420 55 F N 0.797 120.570 119.950 -0.294 0.000 2.113 55 F HA -0.135 4.392 4.527 0.000 0.000 0.297 55 F C 2.239 177.880 175.800 -0.265 0.000 1.103 55 F CA 1.262 58.981 58.000 -0.469 0.000 1.248 55 F CB -0.230 38.330 39.000 -0.733 0.000 0.999 55 F HN 0.045 nan 8.300 nan 0.000 0.475 56 A N 0.433 123.038 122.820 -0.358 0.000 1.873 56 A HA -0.268 4.052 4.320 0.000 0.000 0.218 56 A C 2.096 179.511 177.584 -0.281 0.000 1.193 56 A CA 2.164 53.950 52.037 -0.420 0.000 0.629 56 A CB -1.113 17.402 19.000 -0.808 0.000 0.826 56 A HN 0.574 nan 8.150 nan 0.000 0.447 57 E N -1.884 118.198 120.200 -0.197 0.000 2.153 57 E HA -0.211 4.139 4.350 0.000 0.000 0.194 57 E C 1.847 178.403 176.600 -0.073 0.000 0.988 57 E CA 1.400 57.743 56.400 -0.095 0.000 0.811 57 E CB -0.290 29.385 29.700 -0.042 0.000 0.746 57 E HN 0.824 nan 8.360 nan 0.000 0.466 58 Y N 1.415 121.582 120.300 -0.221 0.000 2.163 58 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 58 Y C 1.976 177.757 175.900 -0.199 0.000 1.136 58 Y CA 1.169 59.157 58.100 -0.186 0.000 1.147 58 Y CB -0.115 38.220 38.460 -0.209 0.000 0.987 58 Y HN -0.067 nan 8.280 nan 0.000 0.509 59 I N 0.999 121.261 120.570 -0.514 0.000 2.226 59 I HA -0.311 3.859 4.170 0.000 0.000 0.245 59 I C 2.493 178.443 176.117 -0.280 0.000 1.100 59 I CA 1.710 62.739 61.300 -0.450 0.000 1.374 59 I CB -1.471 36.276 38.000 -0.421 0.000 1.057 59 I HN 0.444 nan 8.210 nan 0.000 0.413 60 Q N 0.998 120.672 119.800 -0.210 0.000 2.002 60 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 60 Q C 2.347 178.266 176.000 -0.135 0.000 0.988 60 Q CA 2.568 58.294 55.803 -0.130 0.000 0.843 60 Q CB -0.081 28.610 28.738 -0.077 0.000 0.908 60 Q HN 0.464 nan 8.270 nan 0.000 0.420 61 A N 0.725 123.464 122.820 -0.136 0.000 1.917 61 A HA -0.291 4.029 4.320 0.000 0.000 0.219 61 A C 1.727 179.225 177.584 -0.143 0.000 1.182 61 A CA 2.115 54.088 52.037 -0.107 0.000 0.633 61 A CB -0.926 18.033 19.000 -0.068 0.000 0.819 61 A HN 0.581 nan 8.150 nan 0.000 0.448 62 N N -0.281 118.274 118.700 -0.242 0.000 2.142 62 N HA -0.063 4.677 4.740 0.000 0.000 0.186 62 N C 1.482 176.836 175.510 -0.259 0.000 1.023 62 N CA 1.453 54.347 53.050 -0.260 0.000 0.852 62 N CB -0.172 38.107 38.487 -0.346 0.000 0.998 62 N HN 0.399 nan 8.380 nan 0.000 0.424 63 I N 1.031 121.438 120.570 -0.271 0.000 2.315 63 I HA -0.185 3.985 4.170 0.000 0.000 0.248 63 I C 1.970 178.040 176.117 -0.078 0.000 1.117 63 I CA 1.240 62.407 61.300 -0.222 0.000 1.404 63 I CB -1.142 36.740 38.000 -0.197 0.000 1.071 63 I HN 0.291 nan 8.210 nan 0.000 0.419 64 Q N 0.168 119.925 119.800 -0.072 0.000 2.084 64 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 64 Q C 2.305 178.297 176.000 -0.014 0.000 0.978 64 Q CA 1.327 57.111 55.803 -0.032 0.000 0.844 64 Q CB -0.220 28.496 28.738 -0.037 0.000 0.898 64 Q HN 0.332 nan 8.270 nan 0.000 0.426 65 L N -0.423 120.781 121.223 -0.031 0.000 2.083 65 L HA -0.191 4.149 4.340 0.000 0.000 0.209 65 L C 2.042 178.903 176.870 -0.014 0.000 1.083 65 L CA 1.682 56.506 54.840 -0.028 0.000 0.752 65 L CB -0.534 41.502 42.059 -0.039 0.000 0.899 65 L HN 0.219 nan 8.230 nan 0.000 0.433 66 Y N -0.643 119.585 120.300 -0.120 0.000 2.200 66 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 66 Y C 2.582 178.451 175.900 -0.052 0.000 1.137 66 Y CA 1.841 59.878 58.100 -0.106 0.000 1.163 66 Y CB -0.117 38.243 38.460 -0.167 0.000 0.988 66 Y HN 0.236 nan 8.280 nan 0.000 0.518 67 S N 0.490 116.305 115.700 0.192 0.000 2.368 67 S HA -0.207 4.263 4.470 0.000 0.000 0.225 67 S C 1.932 176.559 174.600 0.044 0.000 1.030 67 S CA 1.771 60.055 58.200 0.140 0.000 0.999 67 S CB -0.468 62.782 63.200 0.083 0.000 0.844 67 S HN 0.453 nan 8.310 nan 0.000 0.459 68 I N 1.030 121.602 120.570 0.004 0.000 2.252 68 I HA -0.155 4.015 4.170 0.000 0.000 0.245 68 I C 2.693 178.780 176.117 -0.049 0.000 1.102 68 I CA 1.096 62.386 61.300 -0.017 0.000 1.385 68 I CB -0.200 37.787 38.000 -0.021 0.000 1.064 68 I HN 0.178 nan 8.210 nan 0.000 0.414 69 R N 0.581 121.021 120.500 -0.100 0.000 2.075 69 R HA -0.178 4.162 4.340 0.000 0.000 0.232 69 R C 1.781 177.983 176.300 -0.164 0.000 1.126 69 R CA 1.556 57.569 56.100 -0.145 0.000 0.963 69 R CB 0.070 30.243 30.300 -0.212 0.000 0.858 69 R HN 0.151 nan 8.270 nan 0.000 0.435 70 E N 0.243 120.316 120.200 -0.211 0.000 2.472 70 E HA -0.016 4.334 4.350 0.000 0.000 0.196 70 E C -0.659 175.953 176.600 0.019 0.000 1.033 70 E CA 0.274 56.583 56.400 -0.151 0.000 0.886 70 E CB 0.211 29.748 29.700 -0.271 0.000 0.944 70 E HN 0.262 nan 8.360 nan 0.000 0.492 71 D N -0.216 120.210 120.400 0.043 0.000 2.735 71 D HA -0.280 4.360 4.640 0.000 0.000 0.235 71 D C -1.432 174.996 176.300 0.213 0.000 1.175 71 D CA 0.748 54.802 54.000 0.090 0.000 0.683 71 D CB -1.115 39.721 40.800 0.060 0.000 1.008 71 D HN 0.249 nan 8.370 nan 0.000 0.416 72 Y N -0.628 119.704 120.300 0.054 0.000 2.620 72 Y HA 0.334 4.884 4.550 0.000 0.000 0.331 72 Y C -1.253 174.723 175.900 0.125 0.000 1.173 72 Y CA -1.027 57.124 58.100 0.085 0.000 1.076 72 Y CB 1.274 39.792 38.460 0.098 0.000 1.336 72 Y HN 0.022 nan 8.280 nan 0.000 0.459 73 E N 5.046 125.130 120.200 -0.193 0.000 2.113 73 E HA 0.426 4.776 4.350 0.000 0.000 0.273 73 E C -1.165 175.406 176.600 -0.047 0.000 0.924 73 E CA -0.573 55.785 56.400 -0.071 0.000 0.764 73 E CB 0.833 30.481 29.700 -0.086 0.000 1.104 73 E HN 0.683 nan 8.360 nan 0.000 0.406 74 L N 3.165 124.384 121.223 -0.006 0.000 2.483 74 L HA 0.023 4.363 4.340 0.000 0.000 0.276 74 L C 0.827 177.672 176.870 -0.042 0.000 1.213 74 L CA 0.031 54.832 54.840 -0.065 0.000 0.843 74 L CB 0.637 42.503 42.059 -0.323 0.000 1.107 74 L HN 0.625 nan 8.230 nan 0.000 0.487 75 S N 2.100 117.794 115.700 -0.010 0.000 2.584 75 S HA 0.152 4.622 4.470 0.000 0.000 0.270 75 S C -1.846 172.752 174.600 -0.003 0.000 1.346 75 S CA -1.056 57.143 58.200 -0.001 0.000 1.018 75 S CB 0.870 64.080 63.200 0.017 0.000 0.899 75 S HN 0.426 nan 8.310 nan 0.000 0.542 76 P HA -0.128 nan 4.420 nan 0.000 0.216 76 P C 1.806 179.126 177.300 0.034 0.000 1.150 76 P CA 0.873 64.036 63.100 0.105 0.000 0.837 76 P CB 0.010 31.834 31.700 0.205 0.000 0.786 77 Q N -0.140 119.684 119.800 0.040 0.000 2.084 77 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 77 Q C 2.022 177.911 176.000 -0.186 0.000 0.978 77 Q CA 2.123 57.844 55.803 -0.137 0.000 0.844 77 Q CB -0.848 27.908 28.738 0.031 0.000 0.898 77 Q HN 0.114 nan 8.270 nan 0.000 0.426 78 A N -0.189 122.572 122.820 -0.097 0.000 1.902 78 A HA -0.110 4.210 4.320 0.000 0.000 0.217 78 A C 2.370 179.896 177.584 -0.097 0.000 1.181 78 A CA 1.576 53.554 52.037 -0.097 0.000 0.623 78 A CB -0.673 18.262 19.000 -0.108 0.000 0.818 78 A HN 0.248 nan 8.150 nan 0.000 0.443 79 V N 0.959 120.810 119.914 -0.106 0.000 2.307 79 V HA -0.242 3.878 4.120 0.000 0.000 0.245 79 V C 3.049 179.139 176.094 -0.007 0.000 1.045 79 V CA 2.389 64.654 62.300 -0.058 0.000 1.024 79 V CB -0.929 30.862 31.823 -0.054 0.000 0.651 79 V HN 0.826 nan 8.190 nan 0.000 0.449 80 S N -0.380 115.228 115.700 -0.154 0.000 2.368 80 S HA -0.216 4.254 4.470 0.000 0.000 0.225 80 S C 2.076 176.585 174.600 -0.152 0.000 1.030 80 S CA 1.843 59.909 58.200 -0.224 0.000 0.999 80 S CB -0.643 62.131 63.200 -0.710 0.000 0.844 80 S HN 0.477 nan 8.310 nan 0.000 0.459 81 S N 1.204 116.809 115.700 -0.158 0.000 2.382 81 S HA 0.020 4.490 4.470 0.000 0.000 0.228 81 S C 1.338 175.936 174.600 -0.004 0.000 1.027 81 S CA 1.303 59.455 58.200 -0.080 0.000 0.991 81 S CB -0.638 62.524 63.200 -0.064 0.000 0.823 81 S HN 0.654 nan 8.310 nan 0.000 0.469 82 F N 2.054 121.946 119.950 -0.095 0.000 2.134 82 F HA -0.098 4.429 4.527 0.000 0.000 0.299 82 F C 2.034 177.822 175.800 -0.021 0.000 1.097 82 F CA 1.009 58.971 58.000 -0.064 0.000 1.264 82 F CB -0.318 38.619 39.000 -0.104 0.000 1.001 82 F HN -0.043 nan 8.300 nan 0.000 0.479 83 V N 1.170 121.074 119.914 -0.017 0.000 2.427 83 V HA -0.238 3.882 4.120 0.000 0.000 0.248 83 V C 2.610 178.697 176.094 -0.012 0.000 1.051 83 V CA 2.081 64.365 62.300 -0.027 0.000 1.048 83 V CB -0.739 31.160 31.823 0.127 0.000 0.666 83 V HN 0.333 nan 8.190 nan 0.000 0.456 84 R N -0.145 120.337 120.500 -0.030 0.000 2.070 84 R HA -0.239 4.101 4.340 0.000 0.000 0.233 84 R C 2.443 178.713 176.300 -0.051 0.000 1.137 84 R CA 2.201 58.286 56.100 -0.025 0.000 0.945 84 R CB -0.321 29.958 30.300 -0.036 0.000 0.845 84 R HN 0.588 nan 8.270 nan 0.000 0.430 85 Q N -0.027 119.716 119.800 -0.094 0.000 2.135 85 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 85 Q C 1.727 177.670 176.000 -0.095 0.000 0.981 85 Q CA 1.641 57.386 55.803 -0.097 0.000 0.856 85 Q CB 0.118 28.790 28.738 -0.111 0.000 0.902 85 Q HN 0.322 nan 8.270 nan 0.000 0.425 86 E N 0.370 120.477 120.200 -0.155 0.000 2.051 86 E HA -0.173 4.177 4.350 0.000 0.000 0.192 86 E C 2.126 178.795 176.600 0.114 0.000 0.991 86 E CA 0.958 57.346 56.400 -0.021 0.000 0.799 86 E CB -0.257 29.436 29.700 -0.011 0.000 0.748 86 E HN 0.439 nan 8.360 nan 0.000 0.449 87 L N 0.428 121.705 121.223 0.091 0.000 2.046 87 L HA -0.145 4.195 4.340 0.000 0.000 0.208 87 L C 2.564 179.431 176.870 -0.004 0.000 1.077 87 L CA 1.124 55.978 54.840 0.024 0.000 0.747 87 L CB -0.546 41.481 42.059 -0.054 0.000 0.896 87 L HN 0.058 nan 8.230 nan 0.000 0.432 88 A N -0.100 122.706 122.820 -0.023 0.000 1.940 88 A HA -0.185 4.135 4.320 0.000 0.000 0.219 88 A C 1.390 178.962 177.584 -0.020 0.000 1.176 88 A CA 1.116 53.131 52.037 -0.037 0.000 0.631 88 A CB -0.461 18.515 19.000 -0.039 0.000 0.814 88 A HN 0.284 nan 8.150 nan 0.000 0.446 89 K N 0.186 120.586 120.400 0.000 0.000 2.021 89 K HA 0.188 4.508 4.320 0.000 0.000 0.238 89 K C 0.028 176.634 176.600 0.009 0.000 1.149 89 K CA 0.066 56.358 56.287 0.007 0.000 1.105 89 K CB -0.246 32.268 32.500 0.025 0.000 1.246 89 K HN 0.410 nan 8.250 nan 0.000 0.307 90 R N -0.612 119.872 120.500 -0.027 0.000 3.946 90 R HA -0.218 4.122 4.340 0.000 0.000 0.329 90 R C 0.363 176.645 176.300 -0.029 0.000 1.209 90 R CA 1.045 57.130 56.100 -0.025 0.000 0.909 90 R CB -2.071 28.214 30.300 -0.024 0.000 1.355 90 R HN 0.695 nan 8.270 nan 0.000 0.539 91 S N -1.065 114.612 115.700 -0.039 0.000 2.713 91 S HA 0.354 4.824 4.470 0.000 0.000 0.277 91 S C 1.156 175.721 174.600 -0.058 0.000 1.168 91 S CA -0.508 57.660 58.200 -0.053 0.000 0.994 91 S CB 1.957 65.110 63.200 -0.079 0.000 1.054 91 S HN 0.334 nan 8.310 nan 0.000 0.555 92 R N 0.381 120.841 120.500 -0.067 0.000 2.080 92 R HA -0.012 4.328 4.340 0.000 0.000 0.236 92 R C 0.898 177.155 176.300 -0.072 0.000 1.137 92 R CA 1.354 57.416 56.100 -0.062 0.000 0.943 92 R CB -0.083 30.180 30.300 -0.063 0.000 0.846 92 R HN 0.716 nan 8.270 nan 0.000 0.431 93 R N 0.930 121.365 120.500 -0.108 0.000 2.415 93 R HA 0.326 4.666 4.340 0.000 0.000 0.292 93 R C -2.577 173.617 176.300 -0.176 0.000 1.295 93 R CA -1.976 54.053 56.100 -0.120 0.000 1.137 93 R CB 1.494 31.719 30.300 -0.125 0.000 1.135 93 R HN 0.090 nan 8.270 nan 0.000 0.560 94 P HA -0.028 nan 4.420 nan 0.000 0.269 94 P C -1.071 176.172 177.300 -0.096 0.000 1.215 94 P CA 0.024 63.067 63.100 -0.096 0.000 0.780 94 P CB 0.391 32.100 31.700 0.015 0.000 0.898 95 Y N 0.751 121.013 120.300 -0.065 0.000 2.377 95 Y HA 0.123 4.673 4.550 0.000 0.000 0.330 95 Y C 1.205 177.033 175.900 -0.119 0.000 1.108 95 Y CA 0.588 58.614 58.100 -0.124 0.000 1.308 95 Y CB 0.391 38.696 38.460 -0.258 0.000 1.216 95 Y HN 0.284 nan 8.280 nan 0.000 0.518 96 Q N 3.217 123.028 119.800 0.019 0.000 2.730 96 Q HA 0.453 4.793 4.340 0.000 0.000 0.244 96 Q C -1.328 174.584 176.000 -0.147 0.000 1.176 96 Q CA -0.361 55.355 55.803 -0.144 0.000 1.024 96 Q CB 0.708 29.306 28.738 -0.233 0.000 1.215 96 Q HN 0.376 nan 8.270 nan 0.000 0.542 97 V N 1.763 121.595 119.914 -0.136 0.000 2.760 97 V HA 0.409 4.529 4.120 0.000 0.000 0.309 97 V C -0.538 175.464 176.094 -0.153 0.000 1.077 97 V CA -1.050 61.152 62.300 -0.164 0.000 0.910 97 V CB 2.270 33.919 31.823 -0.290 0.000 1.008 97 V HN 0.573 nan 8.190 nan 0.000 0.424 98 N N 2.442 121.038 118.700 -0.174 0.000 2.361 98 N HA 0.772 5.512 4.740 0.000 0.000 0.302 98 N C -0.737 174.619 175.510 -0.257 0.000 1.074 98 N CA -0.297 52.510 53.050 -0.406 0.000 0.850 98 N CB 2.673 40.638 38.487 -0.870 0.000 1.228 98 N HN 0.657 nan 8.380 nan 0.000 0.491 99 V N -0.946 118.913 119.914 -0.093 0.000 3.078 99 V HA 0.676 4.796 4.120 0.000 0.000 0.311 99 V C -0.930 175.375 176.094 0.353 0.000 1.138 99 V CA -0.921 61.496 62.300 0.195 0.000 1.007 99 V CB 2.230 34.212 31.823 0.265 0.000 1.045 99 V HN 0.421 nan 8.190 nan 0.000 0.432 100 L N 3.040 124.429 121.223 0.277 0.000 2.356 100 L HA 0.644 4.984 4.340 0.000 0.000 0.277 100 L C -0.994 175.990 176.870 0.189 0.000 0.996 100 L CA -0.475 54.495 54.840 0.216 0.000 0.822 100 L CB 2.006 44.150 42.059 0.141 0.000 1.256 100 L HN 0.604 nan 8.230 nan 0.000 0.413 101 I N 2.438 123.133 120.570 0.207 0.000 2.382 101 I HA 0.460 4.630 4.170 0.000 0.000 0.286 101 I C 0.295 176.530 176.117 0.196 0.000 1.002 101 I CA -0.334 61.091 61.300 0.208 0.000 1.135 101 I CB 1.929 40.070 38.000 0.235 0.000 1.288 101 I HN 0.611 nan 8.210 nan 0.000 0.448 102 G N 3.931 112.815 108.800 0.141 0.000 2.487 102 G HA2 0.725 4.685 3.960 0.000 0.000 0.314 102 G HA3 0.725 4.685 3.960 0.000 0.000 0.314 102 G C -0.560 174.416 174.900 0.128 0.000 1.267 102 G CA -0.576 44.590 45.100 0.110 0.000 0.937 102 G HN 0.771 nan 8.290 nan 0.000 0.481 103 G N -0.160 108.720 108.800 0.134 0.000 2.694 103 G HA2 0.526 4.486 3.960 0.000 0.000 0.290 103 G HA3 0.526 4.486 3.960 0.000 0.000 0.290 103 G C -2.099 172.895 174.900 0.157 0.000 1.386 103 G CA -0.817 44.377 45.100 0.157 0.000 0.872 103 G HN 0.574 nan 8.290 nan 0.000 0.475 104 Y N 1.215 121.571 120.300 0.092 0.000 2.345 104 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 104 Y C 0.710 176.610 175.900 0.000 0.000 0.959 104 Y CA -0.694 57.437 58.100 0.053 0.000 1.204 104 Y CB 1.622 40.128 38.460 0.076 0.000 1.135 104 Y HN 0.647 nan 8.280 nan 0.000 0.477 105 D N 2.421 122.570 120.400 -0.418 0.000 2.119 105 D HA -0.109 4.531 4.640 0.000 0.000 0.231 105 D C 0.033 176.148 176.300 -0.309 0.000 0.999 105 D CA 1.229 55.069 54.000 -0.267 0.000 0.915 105 D CB 0.250 40.932 40.800 -0.198 0.000 1.017 105 D HN 0.564 nan 8.370 nan 0.000 0.437 106 N N 1.045 119.651 118.700 -0.157 0.000 2.994 106 N HA 0.118 4.858 4.740 0.000 0.000 0.306 106 N C -0.818 174.555 175.510 -0.228 0.000 1.348 106 N CA 0.164 53.146 53.050 -0.114 0.000 1.109 106 N CB 0.615 39.143 38.487 0.069 0.000 1.415 106 N HN 0.254 nan 8.380 nan 0.000 0.529 107 K N 0.643 120.705 120.400 -0.564 0.000 2.527 107 K HA 0.419 4.739 4.320 0.000 0.000 0.260 107 K C -2.812 173.472 176.600 -0.527 0.000 0.937 107 K CA -1.501 54.561 56.287 -0.374 0.000 0.826 107 K CB 3.117 35.512 32.500 -0.175 0.000 1.359 107 K HN -0.035 nan 8.250 nan 0.000 0.434 108 P HA 0.214 nan 4.420 nan 0.000 0.281 108 P C -1.208 176.037 177.300 -0.091 0.000 1.249 108 P CA -0.271 62.789 63.100 -0.068 0.000 0.810 108 P CB 1.127 32.904 31.700 0.128 0.000 1.008 109 E N 0.700 120.852 120.200 -0.081 0.000 2.308 109 E HA 0.483 4.833 4.350 0.000 0.000 0.275 109 E C -1.374 175.103 176.600 -0.205 0.000 0.890 109 E CA -0.880 55.407 56.400 -0.187 0.000 0.754 109 E CB 2.052 31.638 29.700 -0.190 0.000 1.207 109 E HN 0.235 nan 8.360 nan 0.000 0.426 110 L N 3.136 124.151 121.223 -0.347 0.000 2.356 110 L HA 0.488 4.828 4.340 0.000 0.000 0.277 110 L C -1.988 174.636 176.870 -0.409 0.000 0.996 110 L CA -0.499 54.198 54.840 -0.238 0.000 0.822 110 L CB 0.754 42.740 42.059 -0.121 0.000 1.256 110 L HN 0.441 nan 8.230 nan 0.000 0.413 111 Y N 3.260 123.572 120.300 0.020 0.000 2.350 111 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 111 Y C -0.127 175.798 175.900 0.042 0.000 0.961 111 Y CA -0.403 57.710 58.100 0.022 0.000 1.100 111 Y CB 1.827 40.309 38.460 0.036 0.000 1.179 111 Y HN 0.549 nan 8.280 nan 0.000 0.454 112 Q N 4.095 123.997 119.800 0.170 0.000 2.307 112 Q HA 0.720 5.060 4.340 0.000 0.000 0.262 112 Q C -1.563 174.551 176.000 0.191 0.000 0.961 112 Q CA -0.539 55.342 55.803 0.130 0.000 0.882 112 Q CB 1.063 29.783 28.738 -0.031 0.000 1.264 112 Q HN 0.748 nan 8.270 nan 0.000 0.446 113 I N 3.780 124.525 120.570 0.292 0.000 2.512 113 I HA 0.234 4.404 4.170 0.000 0.000 0.287 113 I C -0.769 175.475 176.117 0.212 0.000 1.069 113 I CA -1.020 60.404 61.300 0.207 0.000 1.056 113 I CB 1.770 39.855 38.000 0.142 0.000 1.229 113 I HN 0.664 nan 8.210 nan 0.000 0.429 114 D N 4.515 125.010 120.400 0.158 0.000 2.387 114 D HA 0.056 4.696 4.640 0.000 0.000 0.251 114 D C 0.939 177.229 176.300 -0.016 0.000 1.141 114 D CA -0.472 53.579 54.000 0.085 0.000 0.987 114 D CB 0.477 41.355 40.800 0.130 0.000 1.116 114 D HN 0.647 nan 8.370 nan 0.000 0.491 115 Y N -1.280 118.946 120.300 -0.124 0.000 2.465 115 Y HA -0.011 4.539 4.550 0.000 0.000 0.289 115 Y C 1.399 177.244 175.900 -0.092 0.000 1.150 115 Y CA 0.741 58.755 58.100 -0.144 0.000 1.293 115 Y CB -0.450 37.927 38.460 -0.138 0.000 0.977 115 Y HN 0.216 nan 8.280 nan 0.000 0.556 116 L N 0.727 121.534 121.223 -0.693 0.000 2.492 116 L HA 0.264 4.604 4.340 0.000 0.000 0.223 116 L C 1.628 178.356 176.870 -0.236 0.000 1.132 116 L CA 0.699 55.223 54.840 -0.527 0.000 0.850 116 L CB -0.397 41.347 42.059 -0.525 0.000 0.966 116 L HN 0.612 nan 8.230 nan 0.000 0.454 117 G N 0.312 109.014 108.800 -0.162 0.000 2.140 117 G HA2 -0.214 3.746 3.960 0.000 0.000 0.211 117 G HA3 -0.214 3.746 3.960 0.000 0.000 0.211 117 G C 0.137 175.000 174.900 -0.062 0.000 1.013 117 G CA -0.042 45.007 45.100 -0.084 0.000 0.705 117 G HN 0.217 nan 8.290 nan 0.000 0.508 118 T N 0.988 115.505 114.554 -0.061 0.000 2.727 118 T HA 0.505 4.855 4.350 0.000 0.000 0.298 118 T C 0.210 174.919 174.700 0.015 0.000 0.942 118 T CA 0.111 62.192 62.100 -0.031 0.000 0.997 118 T CB 1.739 70.585 68.868 -0.037 0.000 0.917 118 T HN 0.473 nan 8.240 nan 0.000 0.487 119 K N 2.533 122.943 120.400 0.016 0.000 2.203 119 K HA 0.791 5.111 4.320 0.000 0.000 0.251 119 K C -1.506 175.126 176.600 0.054 0.000 0.944 119 K CA -0.810 55.508 56.287 0.051 0.000 0.829 119 K CB 1.757 34.278 32.500 0.034 0.000 1.125 119 K HN 0.385 nan 8.250 nan 0.000 0.430 120 V N 2.177 122.146 119.914 0.091 0.000 3.000 120 V HA 0.223 4.343 4.120 0.000 0.000 0.300 120 V C -1.627 174.517 176.094 0.082 0.000 1.251 120 V CA -0.726 61.608 62.300 0.056 0.000 0.972 120 V CB 2.089 33.902 31.823 -0.018 0.000 1.065 120 V HN 0.927 nan 8.190 nan 0.000 0.431 121 E N 4.853 125.074 120.200 0.035 0.000 2.197 121 E HA 0.677 5.027 4.350 0.000 0.000 0.281 121 E C -1.597 174.895 176.600 -0.180 0.000 0.995 121 E CA -0.358 55.973 56.400 -0.116 0.000 0.808 121 E CB 1.476 31.085 29.700 -0.152 0.000 1.093 121 E HN 0.599 nan 8.360 nan 0.000 0.394 122 L N 3.984 125.064 121.223 -0.239 0.000 2.409 122 L HA 0.370 4.710 4.340 0.000 0.000 0.255 122 L C -2.081 174.605 176.870 -0.307 0.000 1.027 122 L CA -2.019 52.646 54.840 -0.290 0.000 0.834 122 L CB 2.057 43.925 42.059 -0.318 0.000 1.426 122 L HN 0.350 nan 8.230 nan 0.000 0.411 123 P HA -0.029 nan 4.420 nan 0.000 0.218 123 P C -1.326 175.795 177.300 -0.297 0.000 1.152 123 P CA 1.111 63.975 63.100 -0.393 0.000 0.826 123 P CB 0.178 31.483 31.700 -0.659 0.000 0.790 124 Y N -4.175 115.954 120.300 -0.285 0.000 2.558 124 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 124 Y C -0.333 175.569 175.900 0.002 0.000 1.125 124 Y CA -1.624 56.387 58.100 -0.149 0.000 1.039 124 Y CB 0.631 38.987 38.460 -0.173 0.000 1.331 124 Y HN -0.109 nan 8.280 nan 0.000 0.456 125 G N 0.093 108.990 108.800 0.162 0.000 2.684 125 G HA2 0.902 4.862 3.960 0.000 0.000 0.290 125 G HA3 0.902 4.862 3.960 0.000 0.000 0.290 125 G C -1.984 172.913 174.900 -0.005 0.000 1.425 125 G CA -0.583 44.616 45.100 0.165 0.000 0.822 125 G HN 1.388 nan 8.290 nan 0.000 0.482 126 A N -0.158 122.591 122.820 -0.118 0.000 2.609 126 A HA 0.841 5.161 4.320 0.000 0.000 0.291 126 A C -1.658 175.760 177.584 -0.277 0.000 1.096 126 A CA -0.673 51.209 52.037 -0.257 0.000 0.684 126 A CB 1.649 20.364 19.000 -0.474 0.000 1.282 126 A HN 0.770 nan 8.150 nan 0.000 0.412 127 H N -0.503 118.540 119.070 -0.045 0.000 2.690 127 H HA 0.680 5.236 4.556 0.000 0.000 0.368 127 H C 0.790 176.095 175.328 -0.038 0.000 1.150 127 H CA 0.591 56.632 56.048 -0.013 0.000 1.174 127 H CB 1.747 31.513 29.762 0.006 0.000 1.684 127 H HN 1.919 nan 8.280 nan 0.000 0.538 128 G N 1.023 109.884 108.800 0.102 0.000 2.498 128 G HA2 -0.332 3.628 3.960 0.000 0.000 0.245 128 G HA3 -0.332 3.628 3.960 0.000 0.000 0.245 128 G C 0.068 174.945 174.900 -0.039 0.000 1.204 128 G CA 0.447 45.506 45.100 -0.068 0.000 0.933 128 G HN 0.569 nan 8.290 nan 0.000 0.574 129 Y N 1.756 122.184 120.300 0.214 0.000 2.546 129 Y HA 0.214 4.764 4.550 0.000 0.000 0.287 129 Y C 3.139 179.198 175.900 0.265 0.000 1.158 129 Y CA 1.303 59.595 58.100 0.319 0.000 1.307 129 Y CB -0.122 38.445 38.460 0.179 0.000 1.036 129 Y HN 0.388 nan 8.280 nan 0.000 0.532 130 S N 0.086 115.937 115.700 0.253 0.000 2.359 130 S HA -0.255 4.215 4.470 0.000 0.000 0.223 130 S C 2.524 177.105 174.600 -0.031 0.000 1.039 130 S CA 1.571 59.850 58.200 0.132 0.000 1.042 130 S CB -1.049 62.123 63.200 -0.047 0.000 0.915 130 S HN 0.668 nan 8.310 nan 0.000 0.439 131 G N 0.530 109.150 108.800 -0.300 0.000 2.475 131 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 131 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 131 G C 1.090 175.789 174.900 -0.335 0.000 1.125 131 G CA 0.733 45.325 45.100 -0.848 0.000 0.755 131 G HN 0.467 nan 8.290 nan 0.000 0.565 132 F N -0.410 119.481 119.950 -0.098 0.000 2.250 132 F HA -0.007 4.520 4.527 0.000 0.000 0.301 132 F C 2.178 177.846 175.800 -0.220 0.000 1.077 132 F CA 1.100 59.006 58.000 -0.157 0.000 1.348 132 F CB -0.144 38.667 39.000 -0.314 0.000 1.040 132 F HN 0.225 nan 8.300 nan 0.000 0.509 133 Y N -1.908 118.492 120.300 0.168 0.000 2.500 133 Y HA 0.008 4.558 4.550 0.000 0.000 0.284 133 Y C 2.562 178.491 175.900 0.048 0.000 1.118 133 Y CA 0.916 59.081 58.100 0.108 0.000 1.241 133 Y CB -1.036 37.475 38.460 0.086 0.000 1.171 133 Y HN -0.024 nan 8.280 nan 0.000 0.540 134 T N -2.661 111.966 114.554 0.122 0.000 2.976 134 T HA -0.075 4.275 4.350 0.000 0.000 0.257 134 T C 1.575 176.297 174.700 0.037 0.000 1.051 134 T CA 0.589 62.698 62.100 0.016 0.000 1.141 134 T CB -0.753 68.054 68.868 -0.102 0.000 0.881 134 T HN 0.038 nan 8.240 nan 0.000 0.461 135 F N 3.283 123.276 119.950 0.071 0.000 2.236 135 F HA -0.054 4.473 4.527 0.000 0.000 0.302 135 F C 2.913 178.759 175.800 0.076 0.000 1.073 135 F CA 0.694 58.742 58.000 0.080 0.000 1.336 135 F CB -0.839 38.177 39.000 0.026 0.000 1.040 135 F HN 0.428 nan 8.300 nan 0.000 0.507 136 S N -0.527 115.318 115.700 0.241 0.000 2.388 136 S HA -0.070 4.400 4.470 0.000 0.000 0.223 136 S C 2.091 176.783 174.600 0.154 0.000 1.034 136 S CA 0.536 58.835 58.200 0.165 0.000 0.963 136 S CB -0.881 62.393 63.200 0.122 0.000 0.827 136 S HN 0.367 nan 8.310 nan 0.000 0.481 137 L N 0.912 122.235 121.223 0.166 0.000 2.046 137 L HA -0.055 4.285 4.340 0.000 0.000 0.208 137 L C 2.637 179.641 176.870 0.223 0.000 1.077 137 L CA 1.339 56.321 54.840 0.236 0.000 0.747 137 L CB -0.629 41.544 42.059 0.189 0.000 0.896 137 L HN 0.333 nan 8.230 nan 0.000 0.432 138 L N -0.855 120.390 121.223 0.036 0.000 2.027 138 L HA -0.212 4.128 4.340 0.000 0.000 0.206 138 L C 2.239 179.009 176.870 -0.167 0.000 1.074 138 L CA 1.000 55.680 54.840 -0.267 0.000 0.745 138 L CB -0.733 40.816 42.059 -0.850 0.000 0.898 138 L HN 0.248 nan 8.230 nan 0.000 0.433 139 D N -0.976 119.463 120.400 0.065 0.000 2.190 139 D HA -0.230 4.410 4.640 0.000 0.000 0.200 139 D C 1.928 178.333 176.300 0.175 0.000 0.992 139 D CA 1.435 55.558 54.000 0.204 0.000 0.854 139 D CB -0.057 40.857 40.800 0.191 0.000 0.936 139 D HN 0.382 nan 8.370 nan 0.000 0.462 140 H N 0.069 119.136 119.070 -0.006 0.000 2.266 140 H HA -0.008 4.548 4.556 0.000 0.000 0.308 140 H C 1.181 176.400 175.328 -0.181 0.000 1.057 140 H CA 1.677 57.638 56.048 -0.146 0.000 1.330 140 H CB -0.383 29.195 29.762 -0.307 0.000 1.400 140 H HN 0.186 nan 8.280 nan 0.000 0.503 141 H N -1.607 117.459 119.070 -0.007 0.000 2.547 141 H HA 0.080 4.636 4.556 0.000 0.000 0.274 141 H C -0.525 174.785 175.328 -0.030 0.000 1.024 141 H CA 0.033 56.029 56.048 -0.087 0.000 1.155 141 H CB -0.477 29.266 29.762 -0.032 0.000 1.344 141 H HN 0.281 nan 8.280 nan 0.000 0.598 142 Y N 1.889 122.176 120.300 -0.021 0.000 2.304 142 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 142 Y C -0.367 175.552 175.900 0.031 0.000 1.123 142 Y CA -1.042 57.049 58.100 -0.016 0.000 1.218 142 Y CB 0.562 38.976 38.460 -0.077 0.000 1.207 142 Y HN -0.033 nan 8.280 nan 0.000 0.495 143 R N 6.318 126.247 120.500 -0.952 0.000 2.564 143 R HA 0.253 4.593 4.340 0.000 0.000 0.284 143 R C -2.391 173.393 176.300 -0.859 0.000 1.031 143 R CA -2.311 53.395 56.100 -0.656 0.000 0.904 143 R CB 1.406 31.526 30.300 -0.299 0.000 1.199 143 R HN 0.452 nan 8.270 nan 0.000 0.443 144 P HA -0.144 nan 4.420 nan 0.000 0.221 144 P C 0.407 177.649 177.300 -0.095 0.000 1.145 144 P CA 1.269 64.286 63.100 -0.138 0.000 0.795 144 P CB 0.321 32.028 31.700 0.011 0.000 0.775 145 D N -2.864 117.462 120.400 -0.123 0.000 2.402 145 D HA 0.034 4.674 4.640 0.000 0.000 0.216 145 D C 0.513 176.771 176.300 -0.070 0.000 1.128 145 D CA -0.110 53.850 54.000 -0.066 0.000 0.833 145 D CB -0.880 39.892 40.800 -0.048 0.000 0.971 145 D HN 0.107 nan 8.370 nan 0.000 0.503 146 M N 1.222 120.750 119.600 -0.119 0.000 2.252 146 M HA 0.063 4.543 4.480 0.000 0.000 0.329 146 M C 0.872 177.158 176.300 -0.023 0.000 1.101 146 M CA 0.449 55.699 55.300 -0.083 0.000 1.117 146 M CB 0.605 33.138 32.600 -0.112 0.000 1.563 146 M HN 0.067 nan 8.290 nan 0.000 0.445 147 T N -1.463 113.085 114.554 -0.010 0.000 2.874 147 T HA 0.188 4.538 4.350 0.000 0.000 0.281 147 T C 1.008 175.724 174.700 0.026 0.000 0.994 147 T CA -0.806 61.299 62.100 0.009 0.000 1.015 147 T CB 1.045 69.916 68.868 0.005 0.000 1.028 147 T HN 0.679 nan 8.240 nan 0.000 0.523 148 T N 0.443 115.017 114.554 0.034 0.000 2.849 148 T HA -0.098 4.252 4.350 0.000 0.000 0.270 148 T C 1.733 176.461 174.700 0.046 0.000 1.066 148 T CA 1.758 63.886 62.100 0.046 0.000 1.130 148 T CB -0.382 68.510 68.868 0.040 0.000 0.864 148 T HN 0.816 nan 8.240 nan 0.000 0.481 149 E N 1.341 121.560 120.200 0.031 0.000 2.107 149 E HA -0.074 4.276 4.350 0.000 0.000 0.191 149 E C 2.050 178.666 176.600 0.027 0.000 0.982 149 E CA 1.150 57.567 56.400 0.028 0.000 0.809 149 E CB -0.085 29.623 29.700 0.013 0.000 0.756 149 E HN 0.567 nan 8.360 nan 0.000 0.459 150 E N -0.655 119.555 120.200 0.018 0.000 2.152 150 E HA -0.049 4.301 4.350 0.000 0.000 0.192 150 E C 2.034 178.652 176.600 0.031 0.000 0.983 150 E CA 0.728 57.134 56.400 0.010 0.000 0.818 150 E CB -0.206 29.488 29.700 -0.009 0.000 0.758 150 E HN 0.391 nan 8.360 nan 0.000 0.467 151 G N 1.831 110.662 108.800 0.052 0.000 2.433 151 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 151 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 151 G C 1.594 176.554 174.900 0.101 0.000 1.186 151 G CA 0.492 45.643 45.100 0.085 0.000 0.779 151 G HN 0.091 nan 8.290 nan 0.000 0.543 152 L N 0.503 121.795 121.223 0.115 0.000 2.191 152 L HA -0.053 4.287 4.340 0.000 0.000 0.212 152 L C 2.236 179.214 176.870 0.180 0.000 1.103 152 L CA 0.893 55.850 54.840 0.196 0.000 0.769 152 L CB -0.266 41.913 42.059 0.200 0.000 0.908 152 L HN 0.110 nan 8.230 nan 0.000 0.438 153 D N -0.361 120.085 120.400 0.077 0.000 2.162 153 D HA -0.112 4.528 4.640 0.000 0.000 0.203 153 D C 2.032 178.345 176.300 0.022 0.000 0.967 153 D CA 0.688 54.701 54.000 0.020 0.000 0.840 153 D CB 0.028 40.819 40.800 -0.015 0.000 0.972 153 D HN 0.104 nan 8.370 nan 0.000 0.482 154 L N 0.637 121.881 121.223 0.034 0.000 2.093 154 L HA -0.033 4.307 4.340 0.000 0.000 0.208 154 L C 2.027 178.930 176.870 0.056 0.000 1.085 154 L CA 1.296 56.146 54.840 0.017 0.000 0.755 154 L CB -0.561 41.525 42.059 0.046 0.000 0.904 154 L HN 0.014 nan 8.230 nan 0.000 0.435 155 L N -0.598 120.694 121.223 0.115 0.000 2.056 155 L HA -0.239 4.101 4.340 0.000 0.000 0.207 155 L C 2.625 179.644 176.870 0.248 0.000 1.078 155 L CA 1.562 56.488 54.840 0.143 0.000 0.749 155 L CB -0.568 41.569 42.059 0.130 0.000 0.901 155 L HN 0.322 nan 8.230 nan 0.000 0.433 156 K N 0.213 120.825 120.400 0.354 0.000 2.113 156 K HA -0.259 4.061 4.320 0.000 0.000 0.208 156 K C 2.152 178.822 176.600 0.117 0.000 1.047 156 K CA 1.496 57.945 56.287 0.270 0.000 0.928 156 K CB -0.080 32.392 32.500 -0.046 0.000 0.716 156 K HN 0.079 nan 8.250 nan 0.000 0.446 157 L N 1.049 122.303 121.223 0.053 0.000 2.056 157 L HA -0.175 4.165 4.340 0.000 0.000 0.207 157 L C 2.211 179.106 176.870 0.042 0.000 1.078 157 L CA 1.580 56.423 54.840 0.006 0.000 0.749 157 L CB -0.708 41.306 42.059 -0.076 0.000 0.901 157 L HN 0.294 nan 8.230 nan 0.000 0.433 158 C N -1.716 117.618 119.300 0.058 0.000 2.436 158 C HA -0.149 4.311 4.460 0.000 0.000 0.277 158 C C 2.719 177.754 174.990 0.075 0.000 1.241 158 C CA 1.025 60.077 59.018 0.056 0.000 1.721 158 C CB -0.834 26.924 27.740 0.030 0.000 2.043 158 C HN 0.455 nan 8.230 nan 0.000 0.472 159 V N 0.607 120.595 119.914 0.124 0.000 2.469 159 V HA -0.274 3.846 4.120 0.000 0.000 0.251 159 V C 2.378 178.582 176.094 0.184 0.000 1.064 159 V CA 1.862 64.279 62.300 0.195 0.000 1.066 159 V CB -0.855 31.149 31.823 0.302 0.000 0.667 159 V HN 0.650 nan 8.190 nan 0.000 0.461 160 Q N -0.363 119.506 119.800 0.115 0.000 2.083 160 Q HA -0.222 4.118 4.340 0.000 0.000 0.198 160 Q C 2.352 178.376 176.000 0.041 0.000 0.969 160 Q CA 1.540 57.381 55.803 0.064 0.000 0.838 160 Q CB -0.169 28.588 28.738 0.032 0.000 0.900 160 Q HN 0.611 nan 8.270 nan 0.000 0.436 161 E N 1.305 121.529 120.200 0.039 0.000 2.110 161 E HA -0.156 4.194 4.350 0.000 0.000 0.193 161 E C 1.760 178.326 176.600 -0.056 0.000 0.988 161 E CA 1.078 57.487 56.400 0.016 0.000 0.804 161 E CB -0.247 29.485 29.700 0.055 0.000 0.745 161 E HN 0.293 nan 8.360 nan 0.000 0.458 162 L N 0.285 121.489 121.223 -0.032 0.000 2.046 162 L HA -0.142 4.198 4.340 0.000 0.000 0.208 162 L C 2.382 179.278 176.870 0.043 0.000 1.077 162 L CA 1.644 56.433 54.840 -0.085 0.000 0.747 162 L CB -0.427 41.657 42.059 0.042 0.000 0.896 162 L HN 0.213 nan 8.230 nan 0.000 0.432 163 E N -0.196 120.064 120.200 0.100 0.000 2.274 163 E HA -0.224 4.126 4.350 0.000 0.000 0.194 163 E C 2.012 178.583 176.600 -0.050 0.000 0.996 163 E CA 0.707 57.102 56.400 -0.009 0.000 0.840 163 E CB 0.120 29.782 29.700 -0.064 0.000 0.772 163 E HN 0.370 nan 8.360 nan 0.000 0.491 164 K N 0.628 121.000 120.400 -0.046 0.000 2.044 164 K HA -0.029 4.291 4.320 0.000 0.000 0.204 164 K C 1.990 178.553 176.600 -0.060 0.000 1.045 164 K CA 0.651 56.911 56.287 -0.045 0.000 0.951 164 K CB 0.342 32.828 32.500 -0.023 0.000 0.738 164 K HN -0.111 nan 8.250 nan 0.000 0.443 165 R N -0.070 120.362 120.500 -0.114 0.000 2.223 165 R HA 0.198 4.538 4.340 0.000 0.000 0.198 165 R C 0.833 177.030 176.300 -0.172 0.000 0.984 165 R CA 0.182 56.215 56.100 -0.112 0.000 1.018 165 R CB -0.037 30.235 30.300 -0.046 0.000 0.945 165 R HN 0.293 nan 8.270 nan 0.000 0.479 166 M N 1.692 121.107 119.600 -0.309 0.000 2.233 166 M HA 0.099 4.579 4.480 0.000 0.000 0.350 166 M C -1.269 175.018 176.300 -0.021 0.000 1.176 166 M CA -1.416 53.781 55.300 -0.172 0.000 1.150 166 M CB 1.092 33.604 32.600 -0.148 0.000 1.530 166 M HN -0.213 nan 8.290 nan 0.000 0.459 167 P HA 0.001 nan 4.420 nan 0.000 0.219 167 P C -0.041 177.275 177.300 0.027 0.000 1.150 167 P CA 1.076 64.184 63.100 0.015 0.000 0.814 167 P CB 0.242 31.946 31.700 0.007 0.000 0.787 168 M N 0.079 119.719 119.600 0.067 0.000 2.274 168 M HA 0.121 4.601 4.480 0.000 0.000 0.344 168 M C 0.066 176.420 176.300 0.089 0.000 1.161 168 M CA -0.199 55.153 55.300 0.086 0.000 1.126 168 M CB 0.507 33.184 32.600 0.127 0.000 1.522 168 M HN -0.163 nan 8.290 nan 0.000 0.461 169 D N 3.436 123.852 120.400 0.026 0.000 2.441 169 D HA 0.142 4.782 4.640 0.000 0.000 0.221 169 D C 0.134 176.418 176.300 -0.027 0.000 1.156 169 D CA -0.336 53.615 54.000 -0.080 0.000 0.896 169 D CB 0.117 40.870 40.800 -0.078 0.000 1.028 169 D HN 0.438 nan 8.370 nan 0.000 0.509 170 F N 1.751 121.699 119.950 -0.002 0.000 2.731 170 F HA 0.284 4.811 4.527 0.000 0.000 0.304 170 F C 0.937 176.737 175.800 0.001 0.000 1.133 170 F CA -0.842 57.160 58.000 0.003 0.000 1.380 170 F CB -0.101 38.901 39.000 0.004 0.000 1.079 170 F HN -0.008 nan 8.300 nan 0.000 0.550 171 K N 1.158 121.443 120.400 -0.191 0.000 3.077 171 K HA -0.172 4.148 4.320 0.000 0.000 0.264 171 K C 0.804 177.368 176.600 -0.060 0.000 1.008 171 K CA 0.824 57.039 56.287 -0.121 0.000 0.740 171 K CB -2.168 30.323 32.500 -0.013 0.000 1.273 171 K HN 1.112 nan 8.250 nan 0.000 0.477 172 G N -1.748 106.942 108.800 -0.184 0.000 2.915 172 G HA2 -0.212 3.748 3.960 0.000 0.000 0.337 172 G HA3 -0.212 3.748 3.960 0.000 0.000 0.337 172 G C 0.019 175.078 174.900 0.266 0.000 1.477 172 G CA -0.128 45.020 45.100 0.079 0.000 0.916 172 G HN 1.046 nan 8.290 nan 0.000 0.550 173 V N -1.657 118.380 119.914 0.205 0.000 3.103 173 V HA 0.884 5.004 4.120 0.000 0.000 0.318 173 V C 0.566 176.641 176.094 -0.032 0.000 1.114 173 V CA -1.377 60.960 62.300 0.062 0.000 1.020 173 V CB 2.033 33.827 31.823 -0.048 0.000 1.085 173 V HN 0.979 nan 8.190 nan 0.000 0.446 174 I N 1.599 122.123 120.570 -0.078 0.000 2.378 174 I HA 0.555 4.725 4.170 0.000 0.000 0.291 174 I C -0.626 175.398 176.117 -0.154 0.000 0.992 174 I CA -0.755 60.496 61.300 -0.081 0.000 1.154 174 I CB 1.970 39.941 38.000 -0.048 0.000 1.315 174 I HN 0.476 nan 8.210 nan 0.000 0.448 175 V N 6.720 126.526 119.914 -0.179 0.000 2.630 175 V HA 0.526 4.646 4.120 0.000 0.000 0.305 175 V C -0.151 175.891 176.094 -0.086 0.000 1.046 175 V CA -0.750 61.428 62.300 -0.203 0.000 0.934 175 V CB 1.881 33.501 31.823 -0.339 0.000 1.003 175 V HN 0.637 nan 8.190 nan 0.000 0.451 176 K N 3.966 124.327 120.400 -0.065 0.000 2.498 176 K HA 0.690 5.010 4.320 0.000 0.000 0.254 176 K C -1.599 174.998 176.600 -0.006 0.000 0.933 176 K CA -0.682 55.590 56.287 -0.025 0.000 0.806 176 K CB 2.888 35.374 32.500 -0.022 0.000 1.301 176 K HN 0.469 nan 8.250 nan 0.000 0.432 177 I N 1.809 122.384 120.570 0.009 0.000 2.474 177 I HA 0.376 4.546 4.170 0.000 0.000 0.294 177 I C -0.664 175.470 176.117 0.029 0.000 1.005 177 I CA -1.273 60.042 61.300 0.024 0.000 1.113 177 I CB 2.063 40.079 38.000 0.026 0.000 1.289 177 I HN 0.141 nan 8.210 nan 0.000 0.436 178 V N 4.569 124.516 119.914 0.056 0.000 2.444 178 V HA 0.493 4.613 4.120 0.000 0.000 0.294 178 V C -0.838 175.319 176.094 0.105 0.000 1.022 178 V CA -0.410 61.939 62.300 0.082 0.000 0.850 178 V CB 1.364 33.258 31.823 0.119 0.000 0.992 178 V HN 0.931 nan 8.190 nan 0.000 0.426 179 D N 2.638 123.053 120.400 0.025 0.000 2.812 179 D HA 0.295 4.935 4.640 0.000 0.000 0.318 179 D C 0.872 176.857 176.300 -0.525 0.000 1.234 179 D CA -0.644 53.230 54.000 -0.211 0.000 0.989 179 D CB 0.864 41.549 40.800 -0.192 0.000 1.442 179 D HN 0.359 nan 8.370 nan 0.000 0.537 180 K N -0.752 118.900 120.400 -1.247 0.000 2.293 180 K HA -0.133 4.187 4.320 0.000 0.000 0.204 180 K C -0.351 176.133 176.600 -0.194 0.000 1.045 180 K CA 1.063 56.784 56.287 -0.943 0.000 0.933 180 K CB -0.466 31.620 32.500 -0.691 0.000 0.736 180 K HN 0.381 nan 8.250 nan 0.000 0.463 184 I N 1.175 121.692 120.570 -0.087 0.000 2.465 184 I HA 0.621 4.791 4.170 0.000 0.000 0.291 184 I C 0.028 176.126 176.117 -0.031 0.000 1.014 184 I CA -0.813 60.464 61.300 -0.038 0.000 1.093 184 I CB 2.265 40.247 38.000 -0.030 0.000 1.267 184 I HN 0.750 nan 8.210 nan 0.000 0.431 185 R N 4.316 124.806 120.500 -0.016 0.000 2.808 185 R HA 0.615 4.955 4.340 0.000 0.000 0.272 185 R C -1.348 174.951 176.300 -0.002 0.000 0.995 185 R CA -1.011 55.083 56.100 -0.010 0.000 0.917 185 R CB 1.861 32.156 30.300 -0.009 0.000 1.217 185 R HN 0.569 nan 8.270 nan 0.000 0.471 186 Q N 1.742 121.544 119.800 0.002 0.000 2.322 186 Q HA 0.302 4.642 4.340 0.000 0.000 0.265 186 Q C -1.030 174.983 176.000 0.021 0.000 0.985 186 Q CA -0.923 54.884 55.803 0.006 0.000 0.849 186 Q CB 2.072 30.812 28.738 0.003 0.000 1.274 186 Q HN 0.569 nan 8.270 nan 0.000 0.449 187 V N 5.570 125.505 119.914 0.034 0.000 2.359 187 V HA -0.054 4.066 4.120 0.000 0.000 0.248 187 V C 0.803 176.945 176.094 0.081 0.000 1.091 187 V CA 0.268 62.610 62.300 0.071 0.000 1.103 187 V CB -0.244 31.655 31.823 0.127 0.000 1.176 187 V HN 0.887 nan 8.190 nan 0.000 0.488 188 D N 3.077 123.512 120.400 0.059 0.000 2.350 188 D HA -0.146 4.494 4.640 0.000 0.000 0.216 188 D C 0.544 176.888 176.300 0.073 0.000 0.968 188 D CA 0.624 54.658 54.000 0.056 0.000 0.894 188 D CB 0.012 40.833 40.800 0.035 0.000 0.909 188 D HN 0.686 nan 8.370 nan 0.000 0.520 189 D N -0.781 119.672 120.400 0.089 0.000 2.460 189 D HA 0.111 4.751 4.640 0.000 0.000 0.268 189 D C -0.644 175.728 176.300 0.121 0.000 1.153 189 D CA -0.832 53.215 54.000 0.078 0.000 0.929 189 D CB -0.019 40.800 40.800 0.032 0.000 1.015 189 D HN 0.105 nan 8.370 nan 0.000 0.502 190 F N 0.767 120.719 119.950 0.004 0.000 2.880 190 F HA 0.097 4.624 4.527 0.000 0.000 0.346 190 F C 1.631 177.435 175.800 0.005 0.000 1.054 190 F CA 0.001 58.005 58.000 0.007 0.000 1.151 190 F CB 0.735 39.743 39.000 0.013 0.000 1.066 190 F HN -0.038 nan 8.300 nan 0.000 0.566 191 Q N 1.198 121.084 119.800 0.144 0.000 2.439 191 Q HA 0.210 4.550 4.340 0.000 0.000 0.211 191 Q C 0.395 176.392 176.000 -0.005 0.000 0.978 191 Q CA 1.100 56.952 55.803 0.082 0.000 0.897 191 Q CB 0.042 28.813 28.738 0.054 0.000 0.956 191 Q HN 0.271 nan 8.270 nan 0.000 0.483 192 A N -0.159 122.622 122.820 -0.066 0.000 3.024 192 A HA 0.166 4.486 4.320 0.000 0.000 0.251 192 A C -0.779 176.717 177.584 -0.146 0.000 1.267 192 A CA -0.661 51.313 52.037 -0.106 0.000 1.050 192 A CB -0.087 18.878 19.000 -0.059 0.000 1.400 192 A HN 0.121 nan 8.150 nan 0.000 0.756 193 Q N 0.000 119.637 119.800 -0.272 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.647 55.803 -0.261 0.000 1.022 193 Q CB 0.000 28.489 28.738 -0.415 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481