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 1wqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDFGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.601 176.600 0.001 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.391 32.500 -0.181 0.000 1.064 2 V N 5.246 125.147 119.914 -0.021 0.000 2.311 2 V HA 0.399 4.521 4.120 0.004 0.000 0.275 2 V C -0.303 175.826 176.094 0.059 0.000 1.022 2 V CA -0.544 61.799 62.300 0.071 0.000 0.830 2 V CB 0.177 32.029 31.823 0.048 0.000 1.012 2 V HN 0.556 nan 8.190 nan 0.000 0.452 3 F N 2.742 122.701 119.950 0.016 0.000 2.459 3 F HA 0.259 4.788 4.527 0.003 0.000 0.346 3 F C 1.234 177.008 175.800 -0.044 0.000 1.128 3 F CA 0.039 58.013 58.000 -0.044 0.000 1.268 3 F CB 0.602 39.527 39.000 -0.125 0.000 1.161 3 F HN 0.450 nan 8.300 nan 0.000 0.583 4 E N 2.219 122.483 120.200 0.106 0.000 2.313 4 E HA 0.161 4.513 4.350 0.004 0.000 0.272 4 E C 0.963 177.523 176.600 -0.066 0.000 1.038 4 E CA -0.588 55.838 56.400 0.043 0.000 0.863 4 E CB 1.305 31.015 29.700 0.017 0.000 1.060 4 E HN 0.590 nan 8.360 nan 0.000 0.402 5 R N 1.526 121.960 120.500 -0.110 0.000 2.154 5 R HA -0.238 4.105 4.340 0.004 0.000 0.236 5 R C 1.908 178.103 176.300 -0.174 0.000 1.121 5 R CA 2.512 58.460 56.100 -0.253 0.000 0.915 5 R CB -0.500 29.788 30.300 -0.019 0.000 0.856 5 R HN 0.651 nan 8.270 nan 0.000 0.431 6 c N 0.469 119.033 118.600 -0.060 0.000 2.422 6 c HA -0.040 4.532 4.570 0.004 0.000 0.279 6 c C 2.547 176.624 174.090 -0.022 0.000 1.305 6 c CA 0.676 56.986 56.329 -0.032 0.000 1.757 6 c CB -0.921 41.586 42.510 -0.006 0.000 1.962 6 c HN 0.650 nan 8.230 nan 0.000 0.499 7 E N 0.623 120.824 120.200 0.001 0.000 2.051 7 E HA -0.245 4.107 4.350 0.004 0.000 0.192 7 E C 2.056 178.711 176.600 0.091 0.000 0.991 7 E CA 1.185 57.623 56.400 0.063 0.000 0.799 7 E CB -0.190 29.569 29.700 0.097 0.000 0.748 7 E HN 0.519 nan 8.360 nan 0.000 0.449 8 L N 0.849 122.079 121.223 0.011 0.000 2.046 8 L HA -0.080 4.262 4.340 0.004 0.000 0.208 8 L C 2.268 179.020 176.870 -0.197 0.000 1.077 8 L CA 2.093 56.785 54.840 -0.246 0.000 0.747 8 L CB -0.707 41.013 42.059 -0.565 0.000 0.896 8 L HN 0.165 nan 8.230 nan 0.000 0.432 9 A N -0.252 122.488 122.820 -0.133 0.000 1.883 9 A HA -0.244 4.078 4.320 0.004 0.000 0.217 9 A C 2.426 179.988 177.584 -0.037 0.000 1.186 9 A CA 1.987 53.987 52.037 -0.062 0.000 0.624 9 A CB -0.580 18.407 19.000 -0.021 0.000 0.822 9 A HN 0.508 nan 8.150 nan 0.000 0.444 10 R N -1.150 119.337 120.500 -0.023 0.000 2.096 10 R HA -0.080 4.262 4.340 0.004 0.000 0.235 10 R C 2.282 178.573 176.300 -0.016 0.000 1.127 10 R CA 1.716 57.812 56.100 -0.008 0.000 0.968 10 R CB -0.742 29.561 30.300 0.005 0.000 0.861 10 R HN 0.538 nan 8.270 nan 0.000 0.440 11 T N 1.707 116.249 114.554 -0.021 0.000 2.708 11 T HA -0.077 4.275 4.350 0.004 0.000 0.266 11 T C 1.894 176.547 174.700 -0.078 0.000 1.037 11 T CA 1.056 63.139 62.100 -0.027 0.000 1.146 11 T CB -0.128 68.743 68.868 0.005 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.623 121.776 121.223 -0.117 0.000 2.083 12 L HA -0.071 4.271 4.340 0.004 0.000 0.209 12 L C 2.678 179.484 176.870 -0.107 0.000 1.083 12 L CA 1.284 56.040 54.840 -0.141 0.000 0.752 12 L CB -0.467 41.509 42.059 -0.138 0.000 0.899 12 L HN 0.217 nan 8.230 nan 0.000 0.433 13 K N 0.552 120.919 120.400 -0.054 0.000 2.057 13 K HA -0.233 4.090 4.320 0.004 0.000 0.207 13 K C 2.328 178.910 176.600 -0.031 0.000 1.049 13 K CA 1.373 57.645 56.287 -0.025 0.000 0.931 13 K CB -0.004 32.496 32.500 -0.000 0.000 0.714 13 K HN 0.074 nan 8.250 nan 0.000 0.440 14 R N 0.430 120.910 120.500 -0.033 0.000 2.115 14 R HA -0.025 4.317 4.340 0.004 0.000 0.230 14 R C 1.732 178.005 176.300 -0.044 0.000 1.111 14 R CA 1.041 57.124 56.100 -0.028 0.000 0.976 14 R CB -0.042 30.247 30.300 -0.018 0.000 0.870 14 R HN 0.215 nan 8.270 nan 0.000 0.445 15 L N -0.161 121.017 121.223 -0.074 0.000 2.627 15 L HA 0.218 4.561 4.340 0.004 0.000 0.233 15 L C 0.831 177.621 176.870 -0.132 0.000 1.144 15 L CA 0.406 55.183 54.840 -0.105 0.000 0.892 15 L CB 0.275 42.254 42.059 -0.134 0.000 1.039 15 L HN 0.513 nan 8.230 nan 0.000 0.442 16 G N -0.164 108.580 108.800 -0.093 0.000 2.225 16 G HA2 -0.273 3.690 3.960 0.004 0.000 0.264 16 G HA3 -0.273 3.690 3.960 0.004 0.000 0.264 16 G C 0.709 175.554 174.900 -0.090 0.000 1.060 16 G CA 0.156 45.218 45.100 -0.062 0.000 0.833 16 G HN 0.143 nan 8.290 nan 0.000 0.498 17 M N -0.105 119.403 119.600 -0.153 0.000 2.510 17 M HA 0.143 4.626 4.480 0.004 0.000 0.256 17 M C 0.894 177.252 176.300 0.098 0.000 1.132 17 M CA 0.151 55.309 55.300 -0.237 0.000 1.105 17 M CB -0.434 31.802 32.600 -0.606 0.000 1.375 17 M HN 0.280 nan 8.290 nan 0.000 0.477 18 D N 1.237 121.701 120.400 0.106 0.000 2.349 18 D HA 0.304 4.947 4.640 0.004 0.000 0.266 18 D C 1.178 177.587 176.300 0.183 0.000 1.293 18 D CA 1.297 55.398 54.000 0.170 0.000 0.926 18 D CB 0.113 40.976 40.800 0.105 0.000 1.090 18 D HN 0.574 nan 8.370 nan 0.000 0.502 19 G N 3.585 112.520 108.800 0.225 0.000 2.143 19 G HA2 -0.330 3.632 3.960 0.004 0.000 0.249 19 G HA3 -0.330 3.632 3.960 0.004 0.000 0.249 19 G C 0.232 175.238 174.900 0.176 0.000 0.981 19 G CA 0.112 45.305 45.100 0.156 0.000 0.665 19 G HN 0.590 nan 8.290 nan 0.000 0.528 20 Y N 2.451 122.860 120.300 0.183 0.000 2.650 20 Y HA 0.362 4.914 4.550 0.004 0.000 0.331 20 Y C 1.497 177.479 175.900 0.137 0.000 1.165 20 Y CA 0.345 58.538 58.100 0.155 0.000 1.473 20 Y CB 0.345 38.908 38.460 0.172 0.000 1.224 20 Y HN 0.352 nan 8.280 nan 0.000 0.533 21 R N 4.071 124.301 120.500 -0.451 0.000 3.516 21 R HA -0.209 4.133 4.340 0.004 0.000 0.271 21 R C 1.010 177.226 176.300 -0.139 0.000 1.098 21 R CA 0.951 56.861 56.100 -0.317 0.000 0.732 21 R CB -2.261 27.855 30.300 -0.306 0.000 1.152 21 R HN 1.418 nan 8.270 nan 0.000 0.455 22 G N -0.576 108.172 108.800 -0.086 0.000 2.162 22 G HA2 -0.331 3.631 3.960 0.004 0.000 0.260 22 G HA3 -0.331 3.631 3.960 0.004 0.000 0.260 22 G C 0.264 175.129 174.900 -0.058 0.000 0.976 22 G CA 0.408 45.474 45.100 -0.058 0.000 0.655 22 G HN 0.436 nan 8.290 nan 0.000 0.533 23 I N 2.462 123.006 120.570 -0.044 0.000 2.304 23 I HA 0.401 4.573 4.170 0.004 0.000 0.291 23 I C 1.153 177.269 176.117 -0.001 0.000 1.018 23 I CA -0.262 60.947 61.300 -0.152 0.000 1.260 23 I CB 1.484 39.207 38.000 -0.461 0.000 1.390 23 I HN 0.307 nan 8.210 nan 0.000 0.475 24 S N 5.519 121.212 115.700 -0.010 0.000 2.584 24 S HA 0.098 4.570 4.470 0.004 0.000 0.270 24 S C 0.996 175.702 174.600 0.176 0.000 1.346 24 S CA -0.660 57.595 58.200 0.092 0.000 1.018 24 S CB 1.186 64.432 63.200 0.077 0.000 0.899 24 S HN 0.620 nan 8.310 nan 0.000 0.542 25 L N 2.319 123.686 121.223 0.240 0.000 2.042 25 L HA -0.012 4.331 4.340 0.004 0.000 0.210 25 L C 2.635 179.652 176.870 0.246 0.000 1.076 25 L CA 2.457 57.475 54.840 0.296 0.000 0.749 25 L CB -1.551 40.616 42.059 0.179 0.000 0.893 25 L HN 0.962 nan 8.230 nan 0.000 0.432 26 A N -0.807 122.125 122.820 0.186 0.000 2.024 26 A HA -0.220 4.102 4.320 0.004 0.000 0.220 26 A C 2.123 179.812 177.584 0.175 0.000 1.164 26 A CA 1.853 54.014 52.037 0.206 0.000 0.643 26 A CB -0.733 18.393 19.000 0.211 0.000 0.806 26 A HN 0.645 nan 8.150 nan 0.000 0.451 27 N N -1.228 117.541 118.700 0.114 0.000 2.216 27 N HA -0.138 4.604 4.740 0.004 0.000 0.183 27 N C 1.592 177.097 175.510 -0.008 0.000 1.017 27 N CA 1.229 54.328 53.050 0.081 0.000 0.861 27 N CB -0.331 38.141 38.487 -0.025 0.000 0.986 27 N HN 0.773 nan 8.380 nan 0.000 0.428 28 W N 1.196 122.503 121.300 0.011 0.000 2.363 28 W HA 0.015 4.677 4.660 0.003 0.000 0.296 28 W C 2.380 178.916 176.519 0.029 0.000 1.212 28 W CA 0.211 57.532 57.345 -0.040 0.000 1.260 28 W CB -0.116 29.311 29.460 -0.055 0.000 1.131 28 W HN 0.001 nan 8.180 nan 0.000 0.530 29 M N -0.891 118.850 119.600 0.235 0.000 2.132 29 M HA -0.181 4.302 4.480 0.004 0.000 0.263 29 M C 2.199 178.442 176.300 -0.095 0.000 1.065 29 M CA 1.180 56.558 55.300 0.131 0.000 1.122 29 M CB -1.921 30.767 32.600 0.147 0.000 1.365 29 M HN 0.197 nan 8.290 nan 0.000 0.411 30 c N 0.643 119.034 118.600 -0.348 0.000 2.429 30 c HA -0.155 4.417 4.570 0.004 0.000 0.277 30 c C 2.814 176.847 174.090 -0.095 0.000 1.262 30 c CA 0.833 56.771 56.329 -0.652 0.000 1.733 30 c CB -1.236 41.035 42.510 -0.398 0.000 2.010 30 c HN 0.520 nan 8.230 nan 0.000 0.483 31 L N 2.079 123.334 121.223 0.052 0.000 1.994 31 L HA 0.034 4.377 4.340 0.004 0.000 0.208 31 L C 2.667 179.569 176.870 0.054 0.000 1.071 31 L CA 2.714 57.598 54.840 0.072 0.000 0.745 31 L CB -1.028 40.982 42.059 -0.081 0.000 0.892 31 L HN 0.353 nan 8.230 nan 0.000 0.431 32 A N -0.507 122.386 122.820 0.122 0.000 1.933 32 A HA -0.263 4.059 4.320 0.004 0.000 0.218 32 A C 2.316 179.817 177.584 -0.139 0.000 1.175 32 A CA 1.988 54.052 52.037 0.044 0.000 0.628 32 A CB -0.651 18.401 19.000 0.088 0.000 0.814 32 A HN 0.512 nan 8.150 nan 0.000 0.444 33 K N -0.734 119.505 120.400 -0.269 0.000 2.009 33 K HA -0.186 4.136 4.320 0.004 0.000 0.210 33 K C 1.568 177.748 176.600 -0.700 0.000 1.049 33 K CA 2.065 57.865 56.287 -0.813 0.000 0.929 33 K CB -0.670 31.389 32.500 -0.735 0.000 0.714 33 K HN 0.608 nan 8.250 nan 0.000 0.440 34 W N 1.150 122.338 121.300 -0.186 0.000 2.518 34 W HA 0.051 4.712 4.660 0.001 0.000 0.273 34 W C 2.069 178.547 176.519 -0.069 0.000 1.247 34 W CA 0.350 57.631 57.345 -0.107 0.000 1.288 34 W CB 0.201 29.619 29.460 -0.071 0.000 1.107 34 W HN 0.134 nan 8.180 nan 0.000 0.586 35 E N -0.347 119.905 120.200 0.087 0.000 2.051 35 E HA -0.101 4.252 4.350 0.004 0.000 0.189 35 E C 1.923 178.537 176.600 0.024 0.000 0.979 35 E CA 1.814 58.264 56.400 0.083 0.000 0.803 35 E CB -0.467 29.275 29.700 0.069 0.000 0.761 35 E HN 0.321 nan 8.360 nan 0.000 0.451 36 S N -2.359 113.302 115.700 -0.064 0.000 2.817 36 S HA 0.328 4.801 4.470 0.004 0.000 0.262 36 S C 1.225 175.738 174.600 -0.145 0.000 1.051 36 S CA 0.415 58.572 58.200 -0.072 0.000 1.185 36 S CB 0.993 64.164 63.200 -0.047 0.000 1.152 36 S HN 0.244 nan 8.310 nan 0.000 0.653 37 G N 1.481 110.095 108.800 -0.309 0.000 2.221 37 G HA2 -0.291 3.672 3.960 0.004 0.000 0.265 37 G HA3 -0.291 3.672 3.960 0.004 0.000 0.265 37 G C 0.213 174.924 174.900 -0.315 0.000 1.041 37 G CA 0.032 44.861 45.100 -0.450 0.000 0.807 37 G HN 0.927 nan 8.290 nan 0.000 0.502 38 Y N -3.050 117.186 120.300 -0.106 0.000 3.929 38 Y HA -0.193 4.360 4.550 0.005 0.000 0.225 38 Y C 0.804 176.716 175.900 0.019 0.000 1.200 38 Y CA 0.415 58.469 58.100 -0.076 0.000 1.791 38 Y CB -2.243 36.211 38.460 -0.010 0.000 1.561 38 Y HN 0.680 nan 8.280 nan 0.000 0.657 39 N N 0.726 119.479 118.700 0.088 0.000 2.444 39 N HA 0.281 5.024 4.740 0.004 0.000 0.262 39 N C 1.025 176.574 175.510 0.064 0.000 0.974 39 N CA 0.356 53.456 53.050 0.084 0.000 0.933 39 N CB 1.217 39.725 38.487 0.035 0.000 1.137 39 N HN 0.244 nan 8.380 nan 0.000 0.498 40 T N 1.217 115.833 114.554 0.104 0.000 2.995 40 T HA -0.130 4.222 4.350 0.004 0.000 0.269 40 T C 1.216 175.964 174.700 0.080 0.000 1.091 40 T CA 0.916 63.066 62.100 0.084 0.000 1.128 40 T CB -0.074 68.873 68.868 0.131 0.000 0.891 40 T HN 0.668 nan 8.240 nan 0.000 0.492 41 R N 1.284 121.827 120.500 0.072 0.000 2.427 41 R HA 0.671 5.013 4.340 0.004 0.000 0.262 41 R C 0.691 177.037 176.300 0.077 0.000 0.943 41 R CA -0.026 56.122 56.100 0.080 0.000 1.081 41 R CB -0.307 30.030 30.300 0.062 0.000 1.166 41 R HN 0.297 nan 8.270 nan 0.000 0.534 42 A N 1.393 124.251 122.820 0.063 0.000 2.488 42 A HA 0.363 4.685 4.320 0.004 0.000 0.249 42 A C 0.169 177.779 177.584 0.044 0.000 1.083 42 A CA 0.304 52.368 52.037 0.045 0.000 0.768 42 A CB 0.104 19.122 19.000 0.030 0.000 1.017 42 A HN 0.516 nan 8.150 nan 0.000 0.496 43 T N 0.082 114.639 114.554 0.004 0.000 2.893 43 T HA 0.677 5.029 4.350 0.004 0.000 0.293 43 T C -0.861 173.795 174.700 -0.074 0.000 1.027 43 T CA -0.893 61.154 62.100 -0.088 0.000 0.988 43 T CB 1.454 70.259 68.868 -0.105 0.000 1.043 43 T HN 0.499 nan 8.240 nan 0.000 0.461 44 N N 1.005 119.632 118.700 -0.123 0.000 2.533 44 N HA 0.337 5.079 4.740 0.004 0.000 0.289 44 N C -2.027 173.461 175.510 -0.038 0.000 1.103 44 N CA -0.579 52.447 53.050 -0.041 0.000 0.877 44 N CB 1.244 39.727 38.487 -0.008 0.000 1.419 44 N HN 0.727 nan 8.380 nan 0.000 0.517 45 Y N 2.448 122.687 120.300 -0.101 0.000 2.402 45 Y HA 0.317 4.869 4.550 0.003 0.000 0.333 45 Y C -0.310 175.569 175.900 -0.035 0.000 1.076 45 Y CA -0.335 57.718 58.100 -0.079 0.000 1.299 45 Y CB 0.480 38.908 38.460 -0.054 0.000 1.197 45 Y HN 0.439 nan 8.280 nan 0.000 0.517 46 N N 6.347 124.657 118.700 -0.649 0.000 2.678 46 N HA 0.215 4.957 4.740 0.004 0.000 0.231 46 N C 0.658 175.704 175.510 -0.774 0.000 1.038 46 N CA 0.392 53.146 53.050 -0.493 0.000 0.932 46 N CB 1.494 39.827 38.487 -0.258 0.000 1.176 46 N HN 0.878 nan 8.380 nan 0.000 0.511 47 A N 2.002 124.435 122.820 -0.645 0.000 1.986 47 A HA -0.147 4.175 4.320 0.004 0.000 0.220 47 A C 2.118 179.591 177.584 -0.185 0.000 1.171 47 A CA 2.062 53.878 52.037 -0.367 0.000 0.640 47 A CB -0.697 18.282 19.000 -0.035 0.000 0.811 47 A HN 0.591 nan 8.150 nan 0.000 0.451 48 G N 0.033 108.739 108.800 -0.156 0.000 2.432 48 G HA2 -0.181 3.782 3.960 0.004 0.000 0.219 48 G HA3 -0.181 3.782 3.960 0.004 0.000 0.219 48 G C 0.982 175.835 174.900 -0.078 0.000 1.135 48 G CA 1.500 46.549 45.100 -0.085 0.000 0.767 48 G HN 0.735 nan 8.290 nan 0.000 0.550 49 D N -2.160 118.169 120.400 -0.118 0.000 2.539 49 D HA 0.057 4.699 4.640 0.004 0.000 0.232 49 D C 1.028 177.280 176.300 -0.080 0.000 1.256 49 D CA -0.482 53.470 54.000 -0.080 0.000 0.810 49 D CB -0.272 40.490 40.800 -0.063 0.000 1.090 49 D HN 0.244 nan 8.370 nan 0.000 0.519 50 R N -0.055 120.368 120.500 -0.129 0.000 3.878 50 R HA -0.138 4.204 4.340 0.004 0.000 0.330 50 R C -0.107 176.217 176.300 0.040 0.000 1.186 50 R CA 1.040 57.138 56.100 -0.003 0.000 0.885 50 R CB -2.793 27.567 30.300 0.101 0.000 1.377 50 R HN 0.504 nan 8.270 nan 0.000 0.523 51 S N -0.901 114.744 115.700 -0.092 0.000 2.722 51 S HA 0.738 5.210 4.470 0.004 0.000 0.292 51 S C 0.099 174.690 174.600 -0.014 0.000 1.135 51 S CA -0.540 57.658 58.200 -0.004 0.000 1.003 51 S CB 2.789 65.969 63.200 -0.034 0.000 1.067 51 S HN 0.101 nan 8.310 nan 0.000 0.546 52 T N 1.507 116.099 114.554 0.063 0.000 2.893 52 T HA 0.482 4.834 4.350 0.004 0.000 0.293 52 T C -1.709 172.890 174.700 -0.169 0.000 1.027 52 T CA -0.727 61.302 62.100 -0.118 0.000 0.988 52 T CB 1.408 70.086 68.868 -0.316 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.744 122.017 120.400 -0.211 0.000 2.198 53 D HA 0.475 5.117 4.640 0.004 0.000 0.245 53 D C -0.819 175.379 176.300 -0.170 0.000 1.079 53 D CA -0.043 53.953 54.000 -0.007 0.000 0.854 53 D CB 0.980 41.829 40.800 0.081 0.000 1.148 53 D HN 0.302 nan 8.370 nan 0.000 0.456 54 F N 0.571 120.628 119.950 0.178 0.000 2.520 54 F HA 0.529 5.059 4.527 0.005 0.000 0.322 54 F C 1.243 177.128 175.800 0.141 0.000 1.103 54 F CA -0.260 57.828 58.000 0.147 0.000 0.926 54 F CB 1.973 41.056 39.000 0.137 0.000 1.154 54 F HN 0.534 nan 8.300 nan 0.000 0.453 55 G N 2.598 111.563 108.800 0.275 0.000 2.645 55 G HA2 -0.310 3.652 3.960 0.004 0.000 0.239 55 G HA3 -0.310 3.652 3.960 0.004 0.000 0.239 55 G C 0.717 175.653 174.900 0.060 0.000 1.331 55 G CA -0.017 45.178 45.100 0.159 0.000 0.890 55 G HN 0.841 nan 8.290 nan 0.000 0.572 56 I N -0.971 119.557 120.570 -0.070 0.000 2.264 56 I HA -0.020 4.152 4.170 0.004 0.000 0.248 56 I C 2.083 177.985 176.117 -0.358 0.000 1.111 56 I CA 1.987 63.118 61.300 -0.281 0.000 1.382 56 I CB -0.135 37.562 38.000 -0.505 0.000 1.060 56 I HN 0.375 nan 8.210 nan 0.000 0.418 57 F N 0.481 120.461 119.950 0.050 0.000 2.695 57 F HA 0.222 4.751 4.527 0.004 0.000 0.303 57 F C 0.698 176.612 175.800 0.190 0.000 1.091 57 F CA -0.390 57.616 58.000 0.011 0.000 1.300 57 F CB -0.182 38.824 39.000 0.011 0.000 1.071 57 F HN -0.010 nan 8.300 nan 0.000 0.578 58 Q N 1.055 121.057 119.800 0.337 0.000 2.453 58 Q HA -0.201 4.141 4.340 0.004 0.000 0.330 58 Q C -0.326 175.979 176.000 0.508 0.000 1.417 58 Q CA 0.555 56.572 55.803 0.356 0.000 0.902 58 Q CB -1.851 27.060 28.738 0.287 0.000 1.154 58 Q HN 0.455 nan 8.270 nan 0.000 0.395 59 I N 1.116 121.987 120.570 0.503 0.000 2.416 59 I HA 0.089 4.262 4.170 0.004 0.000 0.288 59 I C 1.299 177.712 176.117 0.494 0.000 1.051 59 I CA -0.098 61.488 61.300 0.477 0.000 1.375 59 I CB 0.619 38.857 38.000 0.398 0.000 1.407 59 I HN 0.158 nan 8.210 nan 0.000 0.516 60 N N 3.953 122.956 118.700 0.505 0.000 2.513 60 N HA -0.022 4.720 4.740 0.004 0.000 0.268 60 N C 1.091 176.844 175.510 0.404 0.000 1.180 60 N CA 0.004 53.318 53.050 0.441 0.000 0.948 60 N CB 1.175 39.893 38.487 0.386 0.000 1.083 60 N HN 0.726 nan 8.380 nan 0.000 0.455 61 S N 3.434 119.333 115.700 0.331 0.000 2.481 61 S HA -0.101 4.371 4.470 0.004 0.000 0.231 61 S C 1.727 176.320 174.600 -0.012 0.000 0.996 61 S CA 0.401 58.738 58.200 0.228 0.000 0.942 61 S CB 0.007 63.428 63.200 0.368 0.000 0.768 61 S HN 0.696 nan 8.310 nan 0.000 0.520 62 R N -0.180 120.213 120.500 -0.179 0.000 2.115 62 R HA -0.024 4.318 4.340 0.004 0.000 0.230 62 R C 1.022 176.850 176.300 -0.788 0.000 1.111 62 R CA 1.527 57.300 56.100 -0.545 0.000 0.976 62 R CB -0.103 29.687 30.300 -0.850 0.000 0.870 62 R HN 0.628 nan 8.270 nan 0.000 0.445 63 Y N -3.589 116.502 120.300 -0.348 0.000 2.585 63 Y HA 0.172 4.724 4.550 0.003 0.000 0.272 63 Y C 1.188 176.586 175.900 -0.837 0.000 1.119 63 Y CA -0.551 57.102 58.100 -0.746 0.000 1.255 63 Y CB -0.112 37.572 38.460 -1.293 0.000 1.284 63 Y HN 0.002 nan 8.280 nan 0.000 0.499 64 W N 0.180 121.558 121.300 0.130 0.000 2.640 64 W HA 0.285 4.947 4.660 0.003 0.000 0.271 64 W C 0.550 177.075 176.519 0.011 0.000 1.218 64 W CA 0.097 57.477 57.345 0.057 0.000 1.382 64 W CB 0.105 29.610 29.460 0.076 0.000 1.067 64 W HN 0.007 nan 8.180 nan 0.000 0.590 65 c N -0.472 118.233 118.600 0.174 0.000 3.080 65 c HA 0.667 5.239 4.570 0.004 0.000 0.307 65 c C -0.575 173.516 174.090 0.001 0.000 1.311 65 c CA -1.362 55.006 56.329 0.065 0.000 1.533 65 c CB 0.989 43.510 42.510 0.019 0.000 1.970 65 c HN 0.168 nan 8.230 nan 0.000 0.467 66 N N 0.907 119.589 118.700 -0.030 0.000 2.425 66 N HA 0.467 5.210 4.740 0.004 0.000 0.268 66 N C 0.010 175.481 175.510 -0.065 0.000 0.991 66 N CA -0.093 52.938 53.050 -0.031 0.000 0.931 66 N CB 1.050 39.531 38.487 -0.010 0.000 1.130 66 N HN 0.862 nan 8.380 nan 0.000 0.493 67 D N 2.009 122.394 120.400 -0.026 0.000 2.469 67 D HA 0.205 4.847 4.640 0.004 0.000 0.213 67 D C 1.208 177.527 176.300 0.032 0.000 1.135 67 D CA 0.250 54.245 54.000 -0.008 0.000 0.834 67 D CB -0.307 40.543 40.800 0.083 0.000 1.009 67 D HN 0.674 nan 8.370 nan 0.000 0.507 68 G N 2.128 110.940 108.800 0.020 0.000 2.412 68 G HA2 -0.463 3.499 3.960 0.004 0.000 0.252 68 G HA3 -0.463 3.499 3.960 0.004 0.000 0.252 68 G C 1.060 175.978 174.900 0.030 0.000 1.038 68 G CA 0.938 46.050 45.100 0.020 0.000 0.628 68 G HN 0.623 nan 8.290 nan 0.000 0.531 69 K N 0.165 120.597 120.400 0.053 0.000 2.374 69 K HA 0.358 4.680 4.320 0.004 0.000 0.196 69 K C 0.106 176.747 176.600 0.069 0.000 1.023 69 K CA 0.566 56.888 56.287 0.058 0.000 1.103 69 K CB 0.326 32.864 32.500 0.065 0.000 0.848 69 K HN 0.228 nan 8.250 nan 0.000 0.528 70 T N 4.081 118.671 114.554 0.059 0.000 2.743 70 T HA 0.269 4.621 4.350 0.004 0.000 0.293 70 T C -2.553 172.145 174.700 -0.004 0.000 0.945 70 T CA -1.501 60.622 62.100 0.039 0.000 1.030 70 T CB 1.318 70.205 68.868 0.031 0.000 0.912 70 T HN 0.056 nan 8.240 nan 0.000 0.483 71 P HA 0.255 nan 4.420 nan 0.000 0.268 71 P C 0.948 178.214 177.300 -0.056 0.000 1.204 71 P CA 0.270 63.356 63.100 -0.022 0.000 0.768 71 P CB 0.316 32.009 31.700 -0.012 0.000 0.842 72 G N 1.930 110.699 108.800 -0.052 0.000 2.341 72 G HA2 -0.097 3.865 3.960 0.004 0.000 0.292 72 G HA3 -0.097 3.865 3.960 0.004 0.000 0.292 72 G C 0.382 175.213 174.900 -0.115 0.000 1.021 72 G CA 0.135 45.194 45.100 -0.068 0.000 0.905 72 G HN 0.834 nan 8.290 nan 0.000 0.508 73 A N -1.161 121.589 122.820 -0.116 0.000 2.295 73 A HA 0.931 5.253 4.320 0.004 0.000 0.318 73 A C 0.603 178.109 177.584 -0.130 0.000 1.134 73 A CA 0.081 52.016 52.037 -0.171 0.000 0.827 73 A CB 1.583 20.499 19.000 -0.140 0.000 1.136 73 A HN 1.805 nan 8.150 nan 0.000 0.493 74 V N -0.627 119.187 119.914 -0.167 0.000 3.103 74 V HA 0.732 4.854 4.120 0.004 0.000 0.318 74 V C -0.254 175.772 176.094 -0.114 0.000 1.114 74 V CA -0.933 61.299 62.300 -0.113 0.000 1.020 74 V CB 1.990 33.748 31.823 -0.108 0.000 1.085 74 V HN 0.804 nan 8.190 nan 0.000 0.446 75 N N 0.417 119.078 118.700 -0.066 0.000 2.791 75 N HA 0.523 5.266 4.740 0.004 0.000 0.265 75 N C 0.611 176.044 175.510 -0.127 0.000 1.580 75 N CA 0.205 53.229 53.050 -0.043 0.000 0.809 75 N CB 0.955 39.459 38.487 0.029 0.000 1.178 75 N HN 0.977 nan 8.380 nan 0.000 0.499 76 A N 0.197 122.909 122.820 -0.180 0.000 1.933 76 A HA -0.118 4.205 4.320 0.004 0.000 0.218 76 A C 1.903 179.257 177.584 -0.383 0.000 1.175 76 A CA 1.234 53.119 52.037 -0.253 0.000 0.628 76 A CB -0.515 18.409 19.000 -0.126 0.000 0.814 76 A HN 0.640 nan 8.150 nan 0.000 0.444 77 c N -1.570 116.976 118.600 -0.091 0.000 2.576 77 c HA 0.206 4.778 4.570 0.004 0.000 0.267 77 c C 0.598 174.643 174.090 -0.076 0.000 1.364 77 c CA 0.158 56.460 56.329 -0.045 0.000 1.723 77 c CB -2.134 40.446 42.510 0.116 0.000 1.778 77 c HN 0.800 nan 8.230 nan 0.000 0.572 78 H N -0.882 118.238 119.070 0.084 0.000 2.677 78 H HA -0.149 4.410 4.556 0.004 0.000 0.321 78 H C -0.423 174.927 175.328 0.036 0.000 1.171 78 H CA 0.209 56.285 56.048 0.047 0.000 1.139 78 H CB -1.656 28.129 29.762 0.039 0.000 1.515 78 H HN 0.469 nan 8.280 nan 0.000 0.423 79 L N -0.003 121.278 121.223 0.096 0.000 2.409 79 L HA 0.435 4.777 4.340 0.004 0.000 0.262 79 L C 0.281 177.157 176.870 0.010 0.000 0.992 79 L CA -0.916 53.956 54.840 0.053 0.000 0.817 79 L CB 2.196 44.282 42.059 0.045 0.000 1.350 79 L HN 0.249 nan 8.230 nan 0.000 0.411 80 S N -0.142 115.548 115.700 -0.016 0.000 2.565 80 S HA 0.082 4.554 4.470 0.004 0.000 0.276 80 S C 1.095 175.615 174.600 -0.133 0.000 1.326 80 S CA -0.658 57.504 58.200 -0.062 0.000 1.045 80 S CB 1.056 64.227 63.200 -0.049 0.000 0.918 80 S HN 0.727 nan 8.310 nan 0.000 0.505 81 c N 3.480 121.916 118.600 -0.274 0.000 2.419 81 c HA -0.021 4.551 4.570 0.004 0.000 0.283 81 c C 3.022 176.854 174.090 -0.430 0.000 1.373 81 c CA 0.987 56.983 56.329 -0.555 0.000 1.781 81 c CB -1.963 39.745 42.510 -1.337 0.000 1.886 81 c HN 1.002 nan 8.230 nan 0.000 0.520 82 S N 1.047 116.603 115.700 -0.239 0.000 2.400 82 S HA -0.151 4.321 4.470 0.004 0.000 0.232 82 S C 2.038 176.612 174.600 -0.043 0.000 1.025 82 S CA 1.494 59.635 58.200 -0.098 0.000 0.993 82 S CB -0.251 62.919 63.200 -0.050 0.000 0.808 82 S HN 0.655 nan 8.310 nan 0.000 0.478 83 A N 0.934 123.727 122.820 -0.045 0.000 2.070 83 A HA 0.106 4.428 4.320 0.004 0.000 0.220 83 A C 1.821 179.418 177.584 0.021 0.000 1.159 83 A CA 1.072 53.106 52.037 -0.004 0.000 0.656 83 A CB -0.532 18.468 19.000 0.001 0.000 0.800 83 A HN 0.610 nan 8.150 nan 0.000 0.453 84 L N -0.845 120.390 121.223 0.020 0.000 2.627 84 L HA 0.201 4.543 4.340 0.004 0.000 0.232 84 L C 0.902 177.842 176.870 0.116 0.000 1.150 84 L CA -0.002 54.888 54.840 0.084 0.000 0.917 84 L CB -0.063 42.074 42.059 0.130 0.000 1.104 84 L HN 0.313 nan 8.230 nan 0.000 0.445 85 L N -1.092 120.187 121.223 0.092 0.000 2.906 85 L HA 0.220 4.562 4.340 0.004 0.000 0.255 85 L C 0.639 177.553 176.870 0.074 0.000 1.166 85 L CA -0.119 54.786 54.840 0.108 0.000 0.977 85 L CB 0.301 42.437 42.059 0.129 0.000 1.313 85 L HN 0.301 nan 8.230 nan 0.000 0.549 86 Q N 0.145 119.981 119.800 0.060 0.000 2.382 86 Q HA 0.027 4.369 4.340 0.004 0.000 0.229 86 Q C 0.102 176.136 176.000 0.058 0.000 1.006 86 Q CA -0.377 55.455 55.803 0.047 0.000 0.916 86 Q CB 1.219 29.980 28.738 0.039 0.000 1.235 86 Q HN 0.001 nan 8.270 nan 0.000 0.512 87 D N 0.142 120.567 120.400 0.041 0.000 2.194 87 D HA -0.088 4.554 4.640 0.004 0.000 0.204 87 D C 0.184 176.533 176.300 0.083 0.000 0.964 87 D CA 0.820 54.842 54.000 0.037 0.000 0.846 87 D CB 0.057 40.844 40.800 -0.022 0.000 0.962 87 D HN 0.344 nan 8.370 nan 0.000 0.490 88 N N 1.369 120.106 118.700 0.061 0.000 2.420 88 N HA -0.000 4.742 4.740 0.004 0.000 0.262 88 N C 0.888 176.446 175.510 0.080 0.000 1.144 88 N CA -0.064 53.030 53.050 0.073 0.000 0.952 88 N CB 0.694 39.204 38.487 0.038 0.000 1.081 88 N HN 0.153 nan 8.380 nan 0.000 0.480 89 I N 1.457 122.086 120.570 0.098 0.000 3.749 89 I HA 0.175 4.347 4.170 0.004 0.000 0.314 89 I C 1.508 177.631 176.117 0.011 0.000 1.267 89 I CA -0.238 61.085 61.300 0.038 0.000 1.169 89 I CB -0.015 37.958 38.000 -0.046 0.000 1.009 89 I HN 0.333 nan 8.210 nan 0.000 0.444 90 A N 2.002 124.829 122.820 0.011 0.000 1.892 90 A HA -0.227 4.095 4.320 0.004 0.000 0.218 90 A C 1.932 179.509 177.584 -0.012 0.000 1.188 90 A CA 2.326 54.356 52.037 -0.011 0.000 0.631 90 A CB -0.619 18.377 19.000 -0.006 0.000 0.822 90 A HN 0.503 nan 8.150 nan 0.000 0.447 91 D N -0.177 120.229 120.400 0.010 0.000 2.117 91 D HA -0.008 4.634 4.640 0.004 0.000 0.198 91 D C 2.243 178.563 176.300 0.032 0.000 0.982 91 D CA 1.442 55.452 54.000 0.017 0.000 0.828 91 D CB -0.484 40.333 40.800 0.027 0.000 0.967 91 D HN 0.428 nan 8.370 nan 0.000 0.464 92 A N 0.639 123.494 122.820 0.059 0.000 1.933 92 A HA -0.132 4.191 4.320 0.004 0.000 0.218 92 A C 2.512 180.176 177.584 0.133 0.000 1.175 92 A CA 1.090 53.205 52.037 0.130 0.000 0.628 92 A CB -0.672 18.411 19.000 0.139 0.000 0.814 92 A HN 0.149 nan 8.150 nan 0.000 0.444 93 V N -0.408 119.531 119.914 0.042 0.000 2.379 93 V HA -0.181 3.941 4.120 0.004 0.000 0.245 93 V C 3.027 178.983 176.094 -0.230 0.000 1.044 93 V CA 1.750 63.976 62.300 -0.124 0.000 1.036 93 V CB -0.941 30.779 31.823 -0.172 0.000 0.664 93 V HN 0.610 nan 8.190 nan 0.000 0.453 94 A N -1.376 121.361 122.820 -0.139 0.000 1.933 94 A HA -0.283 4.039 4.320 0.004 0.000 0.218 94 A C 2.380 179.899 177.584 -0.108 0.000 1.175 94 A CA 2.068 54.024 52.037 -0.135 0.000 0.628 94 A CB -1.069 17.894 19.000 -0.063 0.000 0.814 94 A HN 0.607 nan 8.150 nan 0.000 0.444 95 c N -0.995 117.571 118.600 -0.056 0.000 2.457 95 c HA 0.250 4.822 4.570 0.004 0.000 0.278 95 c C 3.148 177.167 174.090 -0.117 0.000 1.309 95 c CA 0.892 57.203 56.329 -0.031 0.000 1.735 95 c CB -1.233 41.309 42.510 0.053 0.000 1.992 95 c HN 0.670 nan 8.230 nan 0.000 0.493 96 A N 0.387 123.122 122.820 -0.140 0.000 1.933 96 A HA -0.171 4.151 4.320 0.004 0.000 0.218 96 A C 2.204 179.697 177.584 -0.152 0.000 1.175 96 A CA 1.739 53.675 52.037 -0.170 0.000 0.628 96 A CB -0.555 18.090 19.000 -0.593 0.000 0.814 96 A HN 0.751 nan 8.150 nan 0.000 0.444 97 K N -0.916 119.310 120.400 -0.290 0.000 2.057 97 K HA -0.177 4.145 4.320 0.004 0.000 0.207 97 K C 2.329 178.944 176.600 0.025 0.000 1.049 97 K CA 1.529 57.662 56.287 -0.257 0.000 0.931 97 K CB -0.140 31.980 32.500 -0.633 0.000 0.714 97 K HN 0.341 nan 8.250 nan 0.000 0.440 98 R N 1.346 121.814 120.500 -0.054 0.000 2.081 98 R HA -0.103 4.239 4.340 0.004 0.000 0.235 98 R C 1.889 178.109 176.300 -0.134 0.000 1.131 98 R CA 1.362 57.458 56.100 -0.007 0.000 0.960 98 R CB -0.784 29.537 30.300 0.035 0.000 0.856 98 R HN -0.034 nan 8.270 nan 0.000 0.436 99 V N 0.686 120.309 119.914 -0.486 0.000 2.255 99 V HA -0.255 3.867 4.120 0.004 0.000 0.247 99 V C 2.280 178.155 176.094 -0.365 0.000 1.051 99 V CA 1.981 63.710 62.300 -0.951 0.000 1.018 99 V CB -0.751 30.330 31.823 -1.237 0.000 0.641 99 V HN 0.467 nan 8.190 nan 0.000 0.445 100 V N -1.265 118.590 119.914 -0.098 0.000 3.305 100 V HA -0.043 4.079 4.120 0.004 0.000 0.269 100 V C 2.174 178.283 176.094 0.026 0.000 1.157 100 V CA 1.674 63.982 62.300 0.013 0.000 1.157 100 V CB -1.076 30.852 31.823 0.176 0.000 0.772 100 V HN 0.435 nan 8.190 nan 0.000 0.498 101 R N 0.155 120.687 120.500 0.054 0.000 2.276 101 R HA 0.053 4.396 4.340 0.004 0.000 0.203 101 R C 0.170 176.485 176.300 0.026 0.000 1.017 101 R CA 0.385 56.515 56.100 0.051 0.000 1.010 101 R CB 0.004 30.363 30.300 0.098 0.000 0.900 101 R HN 0.563 nan 8.270 nan 0.000 0.469 102 D N -0.130 120.284 120.400 0.023 0.000 2.312 102 D HA 0.070 4.712 4.640 0.004 0.000 0.248 102 D C -1.339 174.950 176.300 -0.018 0.000 1.086 102 D CA -2.020 51.996 54.000 0.027 0.000 0.948 102 D CB 1.105 41.952 40.800 0.079 0.000 1.162 102 D HN -0.088 nan 8.370 nan 0.000 0.446 103 P HA -0.247 nan 4.420 nan 0.000 0.218 103 P C 0.876 178.145 177.300 -0.052 0.000 1.152 103 P CA 1.457 64.536 63.100 -0.035 0.000 0.857 103 P CB 0.375 32.058 31.700 -0.028 0.000 0.787 104 Q N -0.751 119.013 119.800 -0.060 0.000 2.224 104 Q HA 0.031 4.373 4.340 0.004 0.000 0.203 104 Q C 1.550 177.481 176.000 -0.115 0.000 0.970 104 Q CA 0.847 56.605 55.803 -0.076 0.000 0.865 104 Q CB -0.459 28.231 28.738 -0.081 0.000 0.922 104 Q HN 0.326 nan 8.270 nan 0.000 0.445 105 G N 1.334 110.060 108.800 -0.123 0.000 2.574 105 G HA2 -0.378 3.584 3.960 0.004 0.000 0.286 105 G HA3 -0.378 3.584 3.960 0.004 0.000 0.286 105 G C 0.517 175.288 174.900 -0.214 0.000 1.212 105 G CA 0.188 45.191 45.100 -0.162 0.000 0.979 105 G HN 0.362 nan 8.290 nan 0.000 0.557 106 I N 1.603 121.944 120.570 -0.381 0.000 2.700 106 I HA 0.012 4.184 4.170 0.004 0.000 0.261 106 I C 2.613 178.501 176.117 -0.381 0.000 1.219 106 I CA 1.878 62.850 61.300 -0.546 0.000 1.463 106 I CB -0.229 37.029 38.000 -1.236 0.000 1.092 106 I HN 0.487 nan 8.210 nan 0.000 0.452 107 R N 0.176 120.504 120.500 -0.287 0.000 2.285 107 R HA -0.008 4.334 4.340 0.004 0.000 0.213 107 R C 2.255 178.584 176.300 0.048 0.000 1.068 107 R CA 0.808 56.907 56.100 -0.003 0.000 1.004 107 R CB -0.401 29.912 30.300 0.023 0.000 0.873 107 R HN 0.463 nan 8.270 nan 0.000 0.467 108 A N 0.628 123.407 122.820 -0.068 0.000 1.978 108 A HA -0.137 4.185 4.320 0.004 0.000 0.220 108 A C 0.369 177.882 177.584 -0.118 0.000 1.170 108 A CA 0.682 52.607 52.037 -0.187 0.000 0.636 108 A CB -0.200 18.523 19.000 -0.462 0.000 0.810 108 A HN 0.294 nan 8.150 nan 0.000 0.448 109 W N 0.146 121.464 121.300 0.031 0.000 2.342 109 W HA 0.368 5.030 4.660 0.004 0.000 0.310 109 W C 0.687 177.295 176.519 0.148 0.000 1.128 109 W CA -0.767 56.639 57.345 0.101 0.000 1.322 109 W CB 1.052 30.584 29.460 0.118 0.000 1.251 109 W HN -0.011 nan 8.180 nan 0.000 0.439 110 V N 3.855 123.950 119.914 0.302 0.000 2.490 110 V HA -0.327 3.795 4.120 0.004 0.000 0.250 110 V C 2.317 178.527 176.094 0.194 0.000 1.061 110 V CA 2.484 64.909 62.300 0.209 0.000 1.064 110 V CB -0.981 30.921 31.823 0.132 0.000 0.670 110 V HN 0.725 nan 8.190 nan 0.000 0.461 111 A N -0.941 122.018 122.820 0.232 0.000 1.978 111 A HA -0.290 4.032 4.320 0.004 0.000 0.220 111 A C 1.934 179.578 177.584 0.101 0.000 1.170 111 A CA 1.923 54.045 52.037 0.142 0.000 0.636 111 A CB -0.856 18.260 19.000 0.194 0.000 0.810 111 A HN 0.766 nan 8.150 nan 0.000 0.448 112 W N 0.601 121.935 121.300 0.056 0.000 2.358 112 W HA -0.162 4.500 4.660 0.004 0.000 0.303 112 W C 2.249 178.749 176.519 -0.033 0.000 1.208 112 W CA 1.884 59.226 57.345 -0.005 0.000 1.274 112 W CB -0.121 29.345 29.460 0.010 0.000 1.138 112 W HN 0.250 nan 8.180 nan 0.000 0.515 113 R N 0.204 120.746 120.500 0.070 0.000 2.081 113 R HA -0.172 4.170 4.340 0.004 0.000 0.235 113 R C 2.003 178.148 176.300 -0.258 0.000 1.131 113 R CA 1.953 57.978 56.100 -0.126 0.000 0.960 113 R CB -0.687 29.665 30.300 0.088 0.000 0.856 113 R HN 0.173 nan 8.270 nan 0.000 0.436 114 N N 0.180 118.767 118.700 -0.189 0.000 2.106 114 N HA -0.106 4.636 4.740 0.004 0.000 0.188 114 N C 1.324 176.621 175.510 -0.354 0.000 1.029 114 N CA 1.247 54.159 53.050 -0.230 0.000 0.848 114 N CB -0.005 38.370 38.487 -0.186 0.000 1.007 114 N HN 0.217 nan 8.380 nan 0.000 0.423 115 R N -0.876 119.347 120.500 -0.462 0.000 2.365 115 R HA 0.344 4.686 4.340 0.004 0.000 0.223 115 R C 0.984 177.004 176.300 -0.467 0.000 0.899 115 R CA 0.159 55.889 56.100 -0.616 0.000 1.059 115 R CB -0.193 29.366 30.300 -1.234 0.000 1.086 115 R HN 0.263 nan 8.270 nan 0.000 0.522 116 c N 0.048 118.303 118.600 -0.575 0.000 2.878 116 c HA 0.182 4.754 4.570 0.004 0.000 0.490 116 c C 1.188 174.817 174.090 -0.768 0.000 1.339 116 c CA -0.400 55.571 56.329 -0.597 0.000 2.353 116 c CB 0.122 42.187 42.510 -0.741 0.000 3.174 116 c HN 0.415 nan 8.230 nan 0.000 0.569 117 Q N 2.109 121.162 119.800 -1.245 0.000 2.286 117 Q HA 0.010 4.352 4.340 0.004 0.000 0.290 117 Q C -0.006 175.747 176.000 -0.412 0.000 1.049 117 Q CA 0.962 56.158 55.803 -1.012 0.000 0.923 117 Q CB -0.094 28.049 28.738 -0.993 0.000 1.183 117 Q HN 0.667 nan 8.270 nan 0.000 0.383 118 N N 1.476 120.046 118.700 -0.218 0.000 2.708 118 N HA -0.229 4.513 4.740 0.004 0.000 0.251 118 N C -0.974 174.478 175.510 -0.097 0.000 1.123 118 N CA 0.581 53.565 53.050 -0.110 0.000 0.739 118 N CB -0.344 38.086 38.487 -0.095 0.000 1.113 118 N HN 0.545 nan 8.380 nan 0.000 0.561 119 R N 0.402 120.840 120.500 -0.104 0.000 2.856 119 R HA 0.285 4.627 4.340 0.004 0.000 0.258 119 R C -0.494 175.806 176.300 -0.001 0.000 1.066 119 R CA -0.768 55.298 56.100 -0.057 0.000 1.045 119 R CB 0.668 30.931 30.300 -0.062 0.000 1.178 119 R HN -0.019 nan 8.270 nan 0.000 0.499 120 D N 1.884 122.291 120.400 0.012 0.000 2.422 120 D HA 0.059 4.702 4.640 0.004 0.000 0.227 120 D C 0.892 177.229 176.300 0.061 0.000 1.190 120 D CA -0.265 53.751 54.000 0.027 0.000 0.905 120 D CB 0.874 41.677 40.800 0.004 0.000 1.034 120 D HN 0.365 nan 8.370 nan 0.000 0.507 121 V N 1.996 121.987 119.914 0.129 0.000 3.649 121 V HA 0.162 4.284 4.120 0.004 0.000 0.275 121 V C 1.942 178.174 176.094 0.229 0.000 1.281 121 V CA 0.095 62.567 62.300 0.286 0.000 1.143 121 V CB -0.537 31.496 31.823 0.350 0.000 0.892 121 V HN 0.290 nan 8.190 nan 0.000 0.441 122 R N 1.732 122.290 120.500 0.097 0.000 2.105 122 R HA -0.223 4.120 4.340 0.004 0.000 0.239 122 R C 2.465 178.778 176.300 0.022 0.000 1.135 122 R CA 2.186 58.327 56.100 0.069 0.000 0.967 122 R CB -0.432 29.890 30.300 0.037 0.000 0.861 122 R HN 0.887 nan 8.270 nan 0.000 0.442 123 Q N -0.408 119.339 119.800 -0.089 0.000 2.197 123 Q HA -0.229 4.113 4.340 0.004 0.000 0.207 123 Q C 1.183 177.077 176.000 -0.176 0.000 0.984 123 Q CA 1.756 57.452 55.803 -0.179 0.000 0.869 123 Q CB -0.533 28.024 28.738 -0.303 0.000 0.906 123 Q HN 0.412 nan 8.270 nan 0.000 0.426 124 Y N 1.107 121.458 120.300 0.085 0.000 2.352 124 Y HA -0.080 4.471 4.550 0.003 0.000 0.292 124 Y C 2.242 178.184 175.900 0.069 0.000 1.136 124 Y CA 1.171 59.332 58.100 0.101 0.000 1.227 124 Y CB 0.144 38.687 38.460 0.138 0.000 0.991 124 Y HN 0.246 nan 8.280 nan 0.000 0.545 125 V N -3.680 116.339 119.914 0.175 0.000 3.528 125 V HA 0.217 4.339 4.120 0.004 0.000 0.294 125 V C 0.316 176.448 176.094 0.063 0.000 1.404 125 V CA -0.371 61.996 62.300 0.112 0.000 1.065 125 V CB -0.162 31.729 31.823 0.114 0.000 0.904 125 V HN -0.056 nan 8.190 nan 0.000 0.435 126 Q N 1.998 121.825 119.800 0.045 0.000 2.300 126 Q HA 0.402 4.744 4.340 0.004 0.000 0.280 126 Q C 1.424 177.436 176.000 0.019 0.000 1.033 126 Q CA 1.333 57.150 55.803 0.024 0.000 0.903 126 Q CB 0.567 29.309 28.738 0.007 0.000 1.195 126 Q HN 0.969 nan 8.270 nan 0.000 0.386 127 G N 1.834 110.645 108.800 0.017 0.000 2.179 127 G HA2 -0.319 3.643 3.960 0.004 0.000 0.260 127 G HA3 -0.319 3.643 3.960 0.004 0.000 0.260 127 G C 0.756 175.665 174.900 0.014 0.000 0.977 127 G CA 0.227 45.335 45.100 0.014 0.000 0.641 127 G HN 0.661 nan 8.290 nan 0.000 0.533 128 c N 0.646 119.257 118.600 0.019 0.000 2.618 128 c HA 0.529 5.101 4.570 0.004 0.000 0.264 128 c C 2.329 176.428 174.090 0.015 0.000 1.334 128 c CA 0.591 56.929 56.329 0.015 0.000 1.731 128 c CB -0.963 41.557 42.510 0.017 0.000 1.852 128 c HN 2.074 nan 8.230 nan 0.000 0.566 129 G N 1.311 110.121 108.800 0.017 0.000 2.198 129 G HA2 -0.160 3.802 3.960 0.004 0.000 0.257 129 G HA3 -0.160 3.802 3.960 0.004 0.000 0.257 129 G C 0.035 174.946 174.900 0.018 0.000 1.042 129 G CA 0.637 45.746 45.100 0.016 0.000 0.791 129 G HN 0.932 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556