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 3g9v_1_C DATA FIRST_RESID 26 DATA SEQUENCE HESLKPQRVQ FQSRNFHNIL QWQPGRAXXX NSSVYFVQYK IYGQRQWKNK DATA SEQUENCE EDcWGTQELS cDLTSETSDI QEPYYGRVRA ASAGSYSEWS MTPRFTPWWE DATA SEQUENCE TKIDPPVMNI TQXXXXLLVI LHAPNLPYRY QKEKNVSIED YYELLYRVFI DATA SEQUENCE IXXXXXXEQK VYEGAHRAVE XXXXXXXXXY CVVAEIYQPM LDRRSQRS 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.330 175.328 0.004 0.000 0.993 26 H CA 0.000 56.052 56.048 0.007 0.000 1.023 26 H CB 0.000 29.764 29.762 0.004 0.000 1.292 27 E N 2.010 122.292 120.200 0.136 0.000 2.463 27 E HA 0.207 4.558 4.350 0.001 0.000 0.248 27 E C 0.475 177.087 176.600 0.021 0.000 1.106 27 E CA 0.822 57.265 56.400 0.071 0.000 0.946 27 E CB 0.335 30.062 29.700 0.044 0.000 0.971 27 E HN 0.358 nan 8.360 nan 0.000 0.478 28 S N 2.327 118.030 115.700 0.005 0.000 3.078 28 S HA 0.090 4.561 4.470 0.001 0.000 0.248 28 S C 0.574 175.175 174.600 0.002 0.000 0.857 28 S CA -0.537 57.655 58.200 -0.013 0.000 1.139 28 S CB 0.063 63.226 63.200 -0.061 0.000 1.186 28 S HN 0.303 nan 8.310 nan 0.000 0.567 29 L N 0.898 122.127 121.223 0.010 0.000 2.552 29 L HA 0.326 4.666 4.340 0.001 0.000 0.227 29 L C 1.133 178.003 176.870 -0.001 0.000 1.146 29 L CA 0.838 55.679 54.840 0.003 0.000 0.858 29 L CB -1.470 40.582 42.059 -0.011 0.000 0.969 29 L HN 0.405 nan 8.230 nan 0.000 0.451 30 K N 1.216 121.617 120.400 0.001 0.000 2.414 30 K HA 0.105 4.425 4.320 0.001 0.000 0.272 30 K C -2.089 174.536 176.600 0.041 0.000 0.993 30 K CA -1.581 54.704 56.287 -0.003 0.000 0.964 30 K CB 0.650 33.152 32.500 0.002 0.000 0.925 30 K HN -0.089 nan 8.250 nan 0.000 0.487 31 P HA -0.022 nan 4.420 nan 0.000 0.267 31 P C -1.027 176.330 177.300 0.095 0.000 1.200 31 P CA 0.045 63.206 63.100 0.103 0.000 0.772 31 P CB 0.707 32.341 31.700 -0.109 0.000 0.855 32 Q N 1.782 121.668 119.800 0.143 0.000 2.248 32 Q HA 0.437 4.778 4.340 0.001 0.000 0.263 32 Q C -0.171 175.892 176.000 0.105 0.000 1.007 32 Q CA -0.678 55.183 55.803 0.095 0.000 0.877 32 Q CB 0.836 29.617 28.738 0.072 0.000 1.315 32 Q HN 0.113 nan 8.270 nan 0.000 0.454 33 R N -0.218 120.326 120.500 0.075 0.000 3.405 33 R HA -0.136 4.205 4.340 0.001 0.000 0.258 33 R C -1.006 175.349 176.300 0.093 0.000 1.030 33 R CA 0.406 56.547 56.100 0.068 0.000 0.691 33 R CB -2.053 28.271 30.300 0.041 0.000 1.093 33 R HN 0.298 nan 8.270 nan 0.000 0.448 34 V N 1.929 121.910 119.914 0.112 0.000 2.421 34 V HA 0.078 4.199 4.120 0.001 0.000 0.271 34 V C 0.857 176.990 176.094 0.066 0.000 1.031 34 V CA 0.912 63.286 62.300 0.122 0.000 1.032 34 V CB 0.654 32.521 31.823 0.074 0.000 1.009 34 V HN 0.404 nan 8.190 nan 0.000 0.477 35 Q N 4.179 123.988 119.800 0.015 0.000 2.565 35 Q HA 0.574 4.914 4.340 0.001 0.000 0.294 35 Q C -1.676 174.223 176.000 -0.169 0.000 1.005 35 Q CA -0.983 54.814 55.803 -0.011 0.000 0.771 35 Q CB 1.754 30.528 28.738 0.060 0.000 1.486 35 Q HN 0.335 nan 8.270 nan 0.000 0.422 36 F N 1.605 121.491 119.950 -0.107 0.000 2.411 36 F HA 0.243 4.771 4.527 0.001 0.000 0.355 36 F C 0.443 176.151 175.800 -0.153 0.000 1.117 36 F CA -0.257 57.559 58.000 -0.306 0.000 1.139 36 F CB 1.721 40.105 39.000 -1.026 0.000 1.120 36 F HN 0.482 nan 8.300 nan 0.000 0.493 37 Q N 2.706 122.535 119.800 0.048 0.000 2.295 37 Q HA 0.237 4.578 4.340 0.001 0.000 0.259 37 Q C -0.707 175.348 176.000 0.092 0.000 0.976 37 Q CA -0.079 55.754 55.803 0.051 0.000 0.923 37 Q CB 0.961 29.701 28.738 0.004 0.000 1.185 37 Q HN 0.603 nan 8.270 nan 0.000 0.410 38 S N 4.995 120.760 115.700 0.108 0.000 2.718 38 S HA 0.490 4.961 4.470 0.001 0.000 0.294 38 S C -1.281 173.323 174.600 0.006 0.000 1.157 38 S CA -0.721 57.556 58.200 0.128 0.000 1.121 38 S CB 0.340 63.730 63.200 0.317 0.000 1.015 38 S HN 0.646 nan 8.310 nan 0.000 0.479 39 R N 3.404 123.918 120.500 0.024 0.000 2.480 39 R HA 0.492 4.832 4.340 0.001 0.000 0.306 39 R C -0.219 176.113 176.300 0.053 0.000 0.958 39 R CA -0.910 55.178 56.100 -0.021 0.000 0.861 39 R CB 0.872 31.163 30.300 -0.016 0.000 1.171 39 R HN 0.657 nan 8.270 nan 0.000 0.445 40 N N 3.025 121.708 118.700 -0.030 0.000 2.727 40 N HA -0.233 4.508 4.740 0.001 0.000 0.249 40 N C -0.547 175.155 175.510 0.320 0.000 1.048 40 N CA 1.198 54.324 53.050 0.125 0.000 0.714 40 N CB -1.103 37.505 38.487 0.202 0.000 0.959 40 N HN 0.859 nan 8.380 nan 0.000 0.544 41 F N -3.043 116.925 119.950 0.030 0.000 3.048 41 F HA -0.287 4.241 4.527 0.001 0.000 0.287 41 F C 0.655 176.447 175.800 -0.014 0.000 0.796 41 F CA 0.989 59.005 58.000 0.026 0.000 1.111 41 F CB -2.173 36.823 39.000 -0.008 0.000 1.320 41 F HN 0.336 nan 8.300 nan 0.000 0.430 42 H N 0.756 119.923 119.070 0.161 0.000 2.782 42 H HA 0.347 4.904 4.556 0.001 0.000 0.285 42 H C 0.204 175.596 175.328 0.108 0.000 1.093 42 H CA -0.447 55.675 56.048 0.124 0.000 1.410 42 H CB 0.252 30.063 29.762 0.083 0.000 1.439 42 H HN 0.044 nan 8.280 nan 0.000 0.469 43 N N 4.812 123.618 118.700 0.178 0.000 2.678 43 N HA 0.121 4.862 4.740 0.001 0.000 0.231 43 N C -0.554 175.074 175.510 0.196 0.000 1.038 43 N CA -0.415 52.729 53.050 0.156 0.000 0.932 43 N CB 0.831 39.352 38.487 0.056 0.000 1.176 43 N HN 0.437 nan 8.380 nan 0.000 0.511 44 I N 2.143 122.808 120.570 0.160 0.000 2.352 44 I HA 0.157 4.328 4.170 0.001 0.000 0.290 44 I C 0.494 176.632 176.117 0.035 0.000 1.036 44 I CA -0.896 60.459 61.300 0.092 0.000 1.336 44 I CB 0.489 38.505 38.000 0.026 0.000 1.407 44 I HN 0.211 nan 8.210 nan 0.000 0.497 45 L N 8.654 129.861 121.223 -0.027 0.000 2.361 45 L HA 0.247 4.587 4.340 0.001 0.000 0.278 45 L C 0.165 177.044 176.870 0.015 0.000 1.113 45 L CA 0.400 55.087 54.840 -0.255 0.000 0.849 45 L CB 0.242 42.177 42.059 -0.207 0.000 1.155 45 L HN 0.783 nan 8.230 nan 0.000 0.452 46 Q N 4.382 124.161 119.800 -0.035 0.000 2.458 46 Q HA 0.802 5.143 4.340 0.001 0.000 0.282 46 Q C -1.586 174.483 176.000 0.115 0.000 1.106 46 Q CA -0.942 54.780 55.803 -0.135 0.000 0.814 46 Q CB 1.958 30.544 28.738 -0.255 0.000 1.425 46 Q HN 0.713 nan 8.270 nan 0.000 0.437 47 W N -1.058 120.120 121.300 -0.204 0.000 3.057 47 W HA 0.493 5.154 4.660 0.001 0.000 0.328 47 W C -1.907 174.488 176.519 -0.206 0.000 1.232 47 W CA -0.778 56.451 57.345 -0.192 0.000 1.187 47 W CB 0.921 30.250 29.460 -0.218 0.000 1.417 47 W HN 0.680 nan 8.180 nan 0.000 0.569 48 Q N 1.081 120.919 119.800 0.062 0.000 2.241 48 Q HA 0.408 4.749 4.340 0.001 0.000 0.262 48 Q C -1.880 174.211 176.000 0.152 0.000 1.014 48 Q CA -1.850 53.951 55.803 -0.004 0.000 0.885 48 Q CB 2.468 31.208 28.738 0.004 0.000 1.311 48 Q HN 0.160 nan 8.270 nan 0.000 0.461 49 P HA -0.087 nan 4.420 nan 0.000 0.214 49 P C -0.226 177.189 177.300 0.191 0.000 1.162 49 P CA 1.349 64.611 63.100 0.271 0.000 0.879 49 P CB 0.026 31.842 31.700 0.193 0.000 0.786 50 G N -0.517 108.345 108.800 0.104 0.000 2.787 50 G HA2 -0.242 3.719 3.960 0.001 0.000 0.685 50 G HA3 -0.242 3.719 3.960 0.001 0.000 0.685 50 G C -0.753 174.173 174.900 0.045 0.000 1.437 50 G CA -0.721 44.416 45.100 0.063 0.000 0.872 50 G HN 0.238 nan 8.290 nan 0.000 0.566 51 R N 0.138 120.650 120.500 0.020 0.000 2.474 51 R HA 0.227 4.567 4.340 0.001 0.000 0.275 51 R C 1.435 177.742 176.300 0.012 0.000 0.945 51 R CA 0.744 56.853 56.100 0.014 0.000 1.115 51 R CB -0.088 30.219 30.300 0.012 0.000 0.874 51 R HN 1.468 nan 8.270 nan 0.000 0.421 57 S N 0.705 116.362 115.700 -0.072 0.000 2.509 57 S HA 0.671 5.142 4.470 0.001 0.000 0.297 57 S C -0.318 174.202 174.600 -0.132 0.000 1.118 57 S CA -0.187 57.967 58.200 -0.078 0.000 1.074 57 S CB 1.318 64.483 63.200 -0.058 0.000 1.038 57 S HN 0.550 nan 8.310 nan 0.000 0.498 58 S N 2.289 117.890 115.700 -0.164 0.000 2.713 58 S HA 0.851 5.321 4.470 0.001 0.000 0.283 58 S C -0.953 173.374 174.600 -0.454 0.000 1.161 58 S CA -0.514 57.489 58.200 -0.329 0.000 0.999 58 S CB 1.050 64.018 63.200 -0.388 0.000 1.039 58 S HN 0.677 nan 8.310 nan 0.000 0.548 59 V N 1.694 121.171 119.914 -0.728 0.000 3.087 59 V HA 0.556 4.677 4.120 0.001 0.000 0.306 59 V C -1.970 173.512 176.094 -1.019 0.000 1.187 59 V CA -0.571 61.322 62.300 -0.679 0.000 0.999 59 V CB 2.060 33.601 31.823 -0.470 0.000 1.049 59 V HN 0.922 nan 8.190 nan 0.000 0.431 60 Y N 2.451 122.474 120.300 -0.460 0.000 2.499 60 Y HA 0.728 5.278 4.550 0.001 0.000 0.347 60 Y C -0.720 174.673 175.900 -0.845 0.000 0.987 60 Y CA -0.893 56.922 58.100 -0.476 0.000 1.044 60 Y CB 1.958 40.362 38.460 -0.094 0.000 1.245 60 Y HN 0.463 nan 8.280 nan 0.000 0.461 61 F N 1.742 121.496 119.950 -0.325 0.000 2.427 61 F HA 0.600 5.128 4.527 0.001 0.000 0.348 61 F C -0.507 175.250 175.800 -0.072 0.000 1.125 61 F CA -1.120 56.562 58.000 -0.529 0.000 0.989 61 F CB 1.261 39.535 39.000 -1.210 0.000 1.165 61 F HN 0.065 nan 8.300 nan 0.000 0.442 62 V N 3.767 123.880 119.914 0.333 0.000 2.427 62 V HA 0.425 4.546 4.120 0.001 0.000 0.286 62 V C -0.273 176.190 176.094 0.614 0.000 1.034 62 V CA -0.580 61.940 62.300 0.367 0.000 0.893 62 V CB 1.522 33.503 31.823 0.263 0.000 0.982 62 V HN 0.745 nan 8.190 nan 0.000 0.452 63 Q N 2.730 122.773 119.800 0.405 0.000 2.413 63 Q HA 0.684 5.025 4.340 0.001 0.000 0.276 63 Q C -1.692 174.645 176.000 0.561 0.000 1.099 63 Q CA -0.733 55.268 55.803 0.330 0.000 0.814 63 Q CB 3.169 31.758 28.738 -0.248 0.000 1.379 63 Q HN 0.827 nan 8.270 nan 0.000 0.436 64 Y N -1.433 119.216 120.300 0.581 0.000 2.644 64 Y HA 0.769 5.320 4.550 0.001 0.000 0.338 64 Y C -1.239 174.878 175.900 0.362 0.000 1.119 64 Y CA -1.151 57.305 58.100 0.595 0.000 1.060 64 Y CB 1.517 40.238 38.460 0.436 0.000 1.294 64 Y HN 0.589 nan 8.280 nan 0.000 0.472 65 K N 0.839 121.421 120.400 0.302 0.000 2.642 65 K HA 0.552 4.873 4.320 0.001 0.000 0.290 65 K C -2.182 174.537 176.600 0.197 0.000 1.006 65 K CA -0.836 55.423 56.287 -0.047 0.000 0.869 65 K CB 1.901 33.932 32.500 -0.781 0.000 1.499 65 K HN 0.812 nan 8.250 nan 0.000 0.403 66 I N 2.638 123.248 120.570 0.067 0.000 2.365 66 I HA 0.129 4.300 4.170 0.001 0.000 0.291 66 I C -0.134 175.993 176.117 0.017 0.000 1.004 66 I CA -0.938 60.338 61.300 -0.040 0.000 1.311 66 I CB 0.516 38.426 38.000 -0.150 0.000 1.401 66 I HN 0.557 nan 8.210 nan 0.000 0.491 67 Y N 6.175 126.471 120.300 -0.007 0.000 2.996 67 Y HA 0.011 4.562 4.550 0.001 0.000 0.347 67 Y C 1.188 177.070 175.900 -0.030 0.000 1.276 67 Y CA 1.146 59.313 58.100 0.112 0.000 1.601 67 Y CB -0.016 38.495 38.460 0.084 0.000 1.193 67 Y HN 0.828 nan 8.280 nan 0.000 0.582 68 G N 3.783 112.351 108.800 -0.388 0.000 2.232 68 G HA2 -0.233 3.727 3.960 0.001 0.000 0.226 68 G HA3 -0.233 3.727 3.960 0.001 0.000 0.226 68 G C 0.133 174.876 174.900 -0.261 0.000 0.996 68 G CA 0.107 44.927 45.100 -0.466 0.000 0.626 68 G HN 0.682 nan 8.290 nan 0.000 0.509 69 Q N 0.319 119.986 119.800 -0.223 0.000 2.327 69 Q HA 0.472 4.813 4.340 0.001 0.000 0.254 69 Q C 1.699 177.560 176.000 -0.232 0.000 0.952 69 Q CA 0.032 55.711 55.803 -0.207 0.000 0.884 69 Q CB 0.642 29.255 28.738 -0.208 0.000 1.224 69 Q HN 0.681 nan 8.270 nan 0.000 0.422 70 R N 0.775 121.174 120.500 -0.167 0.000 2.100 70 R HA 0.039 4.379 4.340 0.001 0.000 0.220 70 R C 0.258 176.482 176.300 -0.127 0.000 1.091 70 R CA 0.451 56.475 56.100 -0.127 0.000 0.986 70 R CB 0.157 30.411 30.300 -0.076 0.000 0.888 70 R HN 0.427 nan 8.270 nan 0.000 0.444 71 Q N 0.469 120.186 119.800 -0.138 0.000 2.214 71 Q HA 0.180 4.520 4.340 0.001 0.000 0.251 71 Q C -1.226 174.661 176.000 -0.188 0.000 0.936 71 Q CA -0.323 55.428 55.803 -0.087 0.000 0.894 71 Q CB 1.159 29.865 28.738 -0.053 0.000 1.252 71 Q HN 0.144 nan 8.270 nan 0.000 0.448 72 W N 1.215 122.424 121.300 -0.153 0.000 2.469 72 W HA 0.308 4.969 4.660 0.001 0.000 0.320 72 W C 0.133 176.493 176.519 -0.265 0.000 1.086 72 W CA -0.528 56.688 57.345 -0.214 0.000 1.211 72 W CB 1.012 30.299 29.460 -0.288 0.000 1.298 72 W HN 0.120 nan 8.180 nan 0.000 0.525 73 K N 3.042 123.303 120.400 -0.231 0.000 2.234 73 K HA 0.194 4.515 4.320 0.001 0.000 0.282 73 K C -0.324 176.076 176.600 -0.333 0.000 1.039 73 K CA -0.546 55.465 56.287 -0.460 0.000 0.928 73 K CB 0.144 32.016 32.500 -1.047 0.000 1.039 73 K HN 0.275 nan 8.250 nan 0.000 0.470 74 N N 1.939 120.552 118.700 -0.144 0.000 2.470 74 N HA 0.027 4.768 4.740 0.001 0.000 0.268 74 N C -0.414 175.222 175.510 0.211 0.000 1.136 74 N CA -0.365 52.669 53.050 -0.026 0.000 0.961 74 N CB 0.675 38.759 38.487 -0.671 0.000 1.067 74 N HN 0.161 nan 8.380 nan 0.000 0.468 75 K N 1.990 122.721 120.400 0.552 0.000 2.220 75 K HA 0.092 4.412 4.320 0.001 0.000 0.283 75 K C 0.413 177.284 176.600 0.452 0.000 1.098 75 K CA 0.160 56.782 56.287 0.558 0.000 0.928 75 K CB -0.099 32.735 32.500 0.556 0.000 1.214 75 K HN 0.454 nan 8.250 nan 0.000 0.442 76 E N 1.713 122.067 120.200 0.255 0.000 2.204 76 E HA -0.206 4.145 4.350 0.001 0.000 0.194 76 E C 0.778 177.530 176.600 0.252 0.000 0.989 76 E CA 1.286 57.800 56.400 0.189 0.000 0.824 76 E CB 0.105 29.837 29.700 0.054 0.000 0.756 76 E HN 0.771 nan 8.360 nan 0.000 0.477 77 D N -0.000 120.534 120.400 0.224 0.000 2.178 77 D HA -0.110 4.530 4.640 0.001 0.000 0.202 77 D C 0.124 176.559 176.300 0.225 0.000 0.974 77 D CA 0.712 54.824 54.000 0.188 0.000 0.841 77 D CB 0.144 41.030 40.800 0.143 0.000 0.953 77 D HN 0.120 nan 8.370 nan 0.000 0.478 78 c N 1.081 119.863 118.600 0.303 0.000 2.717 78 c HA 0.403 4.974 4.570 0.001 0.000 0.306 78 c C -0.758 173.567 174.090 0.391 0.000 1.225 78 c CA -1.186 55.332 56.329 0.314 0.000 1.658 78 c CB -1.348 41.370 42.510 0.347 0.000 1.714 78 c HN 0.338 nan 8.230 nan 0.000 0.463 79 W N 1.843 123.202 121.300 0.097 0.000 2.451 79 W HA 0.472 5.132 4.660 0.001 0.000 0.285 79 W C 0.589 177.022 176.519 -0.144 0.000 1.024 79 W CA -0.111 57.291 57.345 0.095 0.000 1.421 79 W CB 1.134 30.747 29.460 0.255 0.000 1.319 79 W HN 0.864 nan 8.180 nan 0.000 0.366 80 G N 2.330 110.546 108.800 -0.973 0.000 2.131 80 G HA2 -0.258 3.703 3.960 0.001 0.000 0.201 80 G HA3 -0.258 3.703 3.960 0.001 0.000 0.201 80 G C 0.037 174.722 174.900 -0.358 0.000 1.000 80 G CA 0.224 44.807 45.100 -0.862 0.000 0.680 80 G HN 0.560 nan 8.290 nan 0.000 0.514 81 T N -0.156 114.269 114.554 -0.216 0.000 2.913 81 T HA 0.455 4.806 4.350 0.001 0.000 0.297 81 T C 1.392 176.141 174.700 0.082 0.000 1.029 81 T CA 0.353 62.462 62.100 0.016 0.000 1.104 81 T CB 0.739 69.699 68.868 0.154 0.000 0.964 81 T HN 0.267 nan 8.240 nan 0.000 0.532 82 Q N 1.985 121.836 119.800 0.084 0.000 2.320 82 Q HA 0.146 4.486 4.340 0.001 0.000 0.201 82 Q C 0.147 176.264 176.000 0.196 0.000 0.910 82 Q CA 0.187 56.070 55.803 0.132 0.000 0.946 82 Q CB 0.516 29.276 28.738 0.035 0.000 1.062 82 Q HN 0.703 nan 8.270 nan 0.000 0.503 83 E N 0.660 120.954 120.200 0.156 0.000 2.349 83 E HA 0.176 4.527 4.350 0.001 0.000 0.265 83 E C 0.323 176.736 176.600 -0.312 0.000 1.064 83 E CA -0.205 56.171 56.400 -0.040 0.000 0.886 83 E CB 1.106 30.771 29.700 -0.058 0.000 1.036 83 E HN 0.133 nan 8.360 nan 0.000 0.413 84 L N 1.504 122.323 121.223 -0.674 0.000 2.741 84 L HA 0.137 4.478 4.340 0.001 0.000 0.237 84 L C 0.082 175.791 176.870 -1.936 0.000 1.178 84 L CA -0.026 53.952 54.840 -1.436 0.000 0.973 84 L CB -0.366 41.193 42.059 -0.834 0.000 1.255 84 L HN 0.426 nan 8.230 nan 0.000 0.498 85 S N -1.643 113.202 115.700 -1.425 0.000 2.625 85 S HA 0.549 5.019 4.470 0.001 0.000 0.271 85 S C -1.107 173.318 174.600 -0.292 0.000 1.161 85 S CA -0.921 56.740 58.200 -0.897 0.000 0.820 85 S CB 2.538 65.472 63.200 -0.443 0.000 1.137 85 S HN 0.052 nan 8.310 nan 0.000 0.470 86 c N 1.697 120.319 118.600 0.036 0.000 2.705 86 c HA 0.603 5.173 4.570 0.001 0.000 0.369 86 c C -1.117 173.047 174.090 0.123 0.000 1.069 86 c CA -0.387 56.057 56.329 0.192 0.000 1.260 86 c CB -0.061 42.693 42.510 0.406 0.000 1.764 86 c HN 1.066 nan 8.230 nan 0.000 0.469 87 D N 4.013 124.466 120.400 0.088 0.000 2.363 87 D HA 0.213 4.854 4.640 0.001 0.000 0.263 87 D C 0.577 176.918 176.300 0.068 0.000 1.258 87 D CA 0.274 54.321 54.000 0.077 0.000 0.907 87 D CB 0.570 41.407 40.800 0.063 0.000 1.107 87 D HN 0.677 nan 8.370 nan 0.000 0.495 88 L N 3.583 124.854 121.223 0.079 0.000 2.872 88 L HA 0.087 4.428 4.340 0.001 0.000 0.245 88 L C 1.712 178.549 176.870 -0.054 0.000 1.211 88 L CA -0.111 54.729 54.840 -0.001 0.000 1.013 88 L CB 0.068 42.204 42.059 0.128 0.000 1.326 88 L HN 0.434 nan 8.230 nan 0.000 0.525 89 T N -0.422 114.129 114.554 -0.006 0.000 2.684 89 T HA -0.205 4.145 4.350 0.001 0.000 0.267 89 T C 2.107 176.773 174.700 -0.058 0.000 1.036 89 T CA 2.049 64.137 62.100 -0.021 0.000 1.148 89 T CB -0.044 68.815 68.868 -0.016 0.000 0.863 89 T HN 0.542 nan 8.240 nan 0.000 0.436 90 S N 1.441 117.105 115.700 -0.060 0.000 2.419 90 S HA -0.113 4.357 4.470 0.001 0.000 0.233 90 S C 1.774 176.337 174.600 -0.062 0.000 1.016 90 S CA 1.208 59.382 58.200 -0.044 0.000 0.974 90 S CB -0.319 62.862 63.200 -0.032 0.000 0.786 90 S HN 0.473 nan 8.310 nan 0.000 0.492 91 E N 1.138 121.237 120.200 -0.169 0.000 2.371 91 E HA 0.056 4.406 4.350 0.001 0.000 0.194 91 E C 1.019 177.459 176.600 -0.266 0.000 1.012 91 E CA 1.141 57.385 56.400 -0.259 0.000 0.860 91 E CB 0.234 29.466 29.700 -0.780 0.000 0.811 91 E HN 0.829 nan 8.360 nan 0.000 0.502 92 T N -3.167 111.147 114.554 -0.400 0.000 3.374 92 T HA 0.335 4.686 4.350 0.001 0.000 0.267 92 T C 0.692 175.250 174.700 -0.236 0.000 0.996 92 T CA -0.490 61.046 62.100 -0.941 0.000 0.977 92 T CB 0.529 68.862 68.868 -0.893 0.000 1.149 92 T HN -0.217 nan 8.240 nan 0.000 0.517 93 S N 1.363 117.091 115.700 0.046 0.000 2.540 93 S HA 0.145 4.615 4.470 0.001 0.000 0.218 93 S C 0.212 174.968 174.600 0.261 0.000 0.977 93 S CA -0.389 57.913 58.200 0.171 0.000 0.918 93 S CB 0.086 63.363 63.200 0.128 0.000 0.806 93 S HN 0.580 nan 8.310 nan 0.000 0.496 94 D N 2.545 123.143 120.400 0.329 0.000 2.374 94 D HA 0.137 4.777 4.640 0.001 0.000 0.240 94 D C 1.358 177.858 176.300 0.333 0.000 1.229 94 D CA -0.046 54.121 54.000 0.279 0.000 0.895 94 D CB 0.780 41.712 40.800 0.220 0.000 1.046 94 D HN 0.399 nan 8.370 nan 0.000 0.498 95 I N -0.672 120.050 120.570 0.253 0.000 2.676 95 I HA -0.168 4.003 4.170 0.001 0.000 0.259 95 I C 1.268 177.560 176.117 0.291 0.000 1.194 95 I CA 0.801 62.310 61.300 0.348 0.000 1.473 95 I CB -0.115 38.114 38.000 0.382 0.000 1.096 95 I HN 0.060 nan 8.210 nan 0.000 0.443 96 Q N 1.247 121.099 119.800 0.087 0.000 2.360 96 Q HA 0.191 4.531 4.340 0.001 0.000 0.202 96 Q C -0.093 175.859 176.000 -0.079 0.000 0.915 96 Q CA -0.049 55.718 55.803 -0.060 0.000 0.943 96 Q CB 0.296 28.852 28.738 -0.304 0.000 1.064 96 Q HN 0.486 nan 8.270 nan 0.000 0.511 97 E N 2.149 122.321 120.200 -0.045 0.000 2.313 97 E HA 0.170 4.520 4.350 0.001 0.000 0.276 97 E C -2.419 173.977 176.600 -0.339 0.000 1.031 97 E CA -2.285 53.955 56.400 -0.267 0.000 0.857 97 E CB 0.866 30.255 29.700 -0.519 0.000 1.040 97 E HN -0.013 nan 8.360 nan 0.000 0.408 98 P HA 0.186 nan 4.420 nan 0.000 0.282 98 P C -1.111 176.000 177.300 -0.316 0.000 1.274 98 P CA 0.109 63.080 63.100 -0.214 0.000 0.770 98 P CB 0.111 31.794 31.700 -0.029 0.000 0.867 99 Y N 2.081 122.346 120.300 -0.059 0.000 2.524 99 Y HA 0.539 5.089 4.550 0.001 0.000 0.344 99 Y C -0.090 175.797 175.900 -0.022 0.000 1.012 99 Y CA -0.327 57.815 58.100 0.070 0.000 1.068 99 Y CB 1.770 40.333 38.460 0.172 0.000 1.249 99 Y HN 0.311 nan 8.280 nan 0.000 0.468 100 Y N -0.043 120.570 120.300 0.521 0.000 2.446 100 Y HA 0.706 5.257 4.550 0.001 0.000 0.345 100 Y C 0.371 176.739 175.900 0.780 0.000 0.984 100 Y CA -1.119 57.334 58.100 0.588 0.000 1.058 100 Y CB 2.421 41.126 38.460 0.409 0.000 1.220 100 Y HN 0.687 nan 8.280 nan 0.000 0.455 101 G N 2.021 111.361 108.800 0.899 0.000 2.524 101 G HA2 0.775 4.736 3.960 0.001 0.000 0.310 101 G HA3 0.775 4.736 3.960 0.001 0.000 0.310 101 G C -1.607 173.518 174.900 0.376 0.000 1.279 101 G CA -1.093 44.370 45.100 0.605 0.000 0.974 101 G HN 0.684 nan 8.290 nan 0.000 0.484 102 R N -0.521 120.076 120.500 0.163 0.000 2.740 102 R HA 0.774 5.115 4.340 0.001 0.000 0.273 102 R C -1.757 174.607 176.300 0.107 0.000 0.998 102 R CA -0.903 55.193 56.100 -0.007 0.000 0.900 102 R CB 2.070 32.152 30.300 -0.362 0.000 1.223 102 R HN 0.368 nan 8.270 nan 0.000 0.466 103 V N 1.146 121.108 119.914 0.080 0.000 2.656 103 V HA 0.590 4.710 4.120 0.001 0.000 0.307 103 V C -0.386 175.618 176.094 -0.151 0.000 1.051 103 V CA -1.110 61.106 62.300 -0.140 0.000 0.893 103 V CB 1.582 32.801 31.823 -1.005 0.000 0.999 103 V HN 0.894 nan 8.190 nan 0.000 0.426 104 R N 2.988 123.145 120.500 -0.571 0.000 2.664 104 R HA 0.928 5.269 4.340 0.001 0.000 0.286 104 R C -0.327 175.796 176.300 -0.296 0.000 0.967 104 R CA -0.485 55.200 56.100 -0.691 0.000 0.933 104 R CB 1.930 31.354 30.300 -1.461 0.000 1.146 104 R HN 0.785 nan 8.270 nan 0.000 0.468 105 A N 1.650 124.346 122.820 -0.207 0.000 2.279 105 A HA 0.783 5.103 4.320 0.001 0.000 0.303 105 A C -0.630 176.763 177.584 -0.319 0.000 1.108 105 A CA -0.456 51.410 52.037 -0.285 0.000 0.830 105 A CB 1.163 20.025 19.000 -0.230 0.000 1.106 105 A HN 0.942 nan 8.150 nan 0.000 0.493 106 A N 0.407 122.976 122.820 -0.419 0.000 2.408 106 A HA 0.683 5.004 4.320 0.001 0.000 0.295 106 A C -0.482 176.841 177.584 -0.434 0.000 1.040 106 A CA -0.173 51.526 52.037 -0.564 0.000 0.707 106 A CB 1.356 19.769 19.000 -0.978 0.000 1.235 106 A HN 1.273 nan 8.150 nan 0.000 0.418 107 S N 1.330 116.821 115.700 -0.348 0.000 2.532 107 S HA 0.592 5.063 4.470 0.001 0.000 0.299 107 S C 0.427 174.905 174.600 -0.204 0.000 1.105 107 S CA 0.535 58.587 58.200 -0.246 0.000 1.018 107 S CB 1.082 64.171 63.200 -0.184 0.000 1.021 107 S HN 2.479 nan 8.310 nan 0.000 0.483 108 A N 2.789 125.513 122.820 -0.160 0.000 2.640 108 A HA 0.003 4.324 4.320 0.001 0.000 0.300 108 A C 1.599 179.118 177.584 -0.109 0.000 1.499 108 A CA 1.445 53.416 52.037 -0.110 0.000 0.759 108 A CB -2.127 16.824 19.000 -0.081 0.000 1.048 108 A HN 2.560 nan 8.150 nan 0.000 0.450 109 G N -2.806 105.904 108.800 -0.150 0.000 2.284 109 G HA2 0.181 4.142 3.960 0.001 0.000 0.247 109 G HA3 0.181 4.142 3.960 0.001 0.000 0.247 109 G C 0.874 175.723 174.900 -0.086 0.000 1.012 109 G CA 1.367 46.413 45.100 -0.089 0.000 0.618 109 G HN 2.564 nan 8.290 nan 0.000 0.521 110 S N 0.001 115.615 115.700 -0.142 0.000 2.513 110 S HA 0.722 5.192 4.470 0.001 0.000 0.276 110 S C -0.442 174.023 174.600 -0.226 0.000 1.254 110 S CA -0.314 57.833 58.200 -0.089 0.000 1.053 110 S CB 0.451 63.606 63.200 -0.075 0.000 0.958 110 S HN 0.482 nan 8.310 nan 0.000 0.491 111 Y N 2.196 122.395 120.300 -0.169 0.000 2.341 111 Y HA 0.419 4.970 4.550 0.001 0.000 0.337 111 Y C 1.154 176.913 175.900 -0.235 0.000 1.014 111 Y CA -0.608 57.345 58.100 -0.245 0.000 1.111 111 Y CB 1.589 39.842 38.460 -0.345 0.000 1.194 111 Y HN 0.752 nan 8.280 nan 0.000 0.462 112 S N 1.970 117.585 115.700 -0.141 0.000 2.596 112 S HA 0.169 4.639 4.470 0.001 0.000 0.260 112 S C 0.061 174.541 174.600 -0.200 0.000 1.336 112 S CA -0.988 57.127 58.200 -0.141 0.000 0.993 112 S CB 0.621 63.737 63.200 -0.140 0.000 0.923 112 S HN 0.566 nan 8.310 nan 0.000 0.567 113 E N -0.095 120.021 120.200 -0.140 0.000 2.392 113 E HA 0.152 4.503 4.350 0.001 0.000 0.256 113 E C -0.800 175.696 176.600 -0.173 0.000 1.145 113 E CA -0.237 56.084 56.400 -0.132 0.000 0.929 113 E CB 0.276 29.958 29.700 -0.030 0.000 0.998 113 E HN 0.741 nan 8.360 nan 0.000 0.442 114 W N 0.859 122.086 121.300 -0.122 0.000 2.368 114 W HA 0.058 4.718 4.660 0.001 0.000 0.316 114 W C 0.492 176.923 176.519 -0.147 0.000 1.375 114 W CA 0.076 57.311 57.345 -0.184 0.000 1.261 114 W CB 0.653 29.935 29.460 -0.297 0.000 1.298 114 W HN 0.084 nan 8.180 nan 0.000 0.539 115 S N 5.392 121.158 115.700 0.111 0.000 2.410 115 S HA 0.357 4.828 4.470 0.001 0.000 0.304 115 S C -0.145 174.501 174.600 0.076 0.000 1.095 115 S CA -0.700 57.538 58.200 0.064 0.000 1.089 115 S CB 0.170 63.377 63.200 0.012 0.000 0.968 115 S HN 0.450 nan 8.310 nan 0.000 0.480 116 M N 3.727 123.388 119.600 0.101 0.000 2.409 116 M HA 0.357 4.837 4.480 0.001 0.000 0.329 116 M C 0.548 176.980 176.300 0.221 0.000 1.180 116 M CA -0.526 54.872 55.300 0.163 0.000 1.053 116 M CB 1.206 33.921 32.600 0.191 0.000 1.586 116 M HN 0.653 nan 8.290 nan 0.000 0.461 117 T N 1.301 116.041 114.554 0.311 0.000 2.849 117 T HA 0.536 4.886 4.350 0.001 0.000 0.284 117 T C -2.559 172.401 174.700 0.432 0.000 1.004 117 T CA -1.446 60.844 62.100 0.316 0.000 1.021 117 T CB 0.267 69.332 68.868 0.329 0.000 1.013 117 T HN 0.396 nan 8.240 nan 0.000 0.527 118 P HA 0.134 nan 4.420 nan 0.000 0.271 118 P C -0.031 177.418 177.300 0.248 0.000 1.238 118 P CA -0.512 62.779 63.100 0.319 0.000 0.794 118 P CB 0.338 32.189 31.700 0.251 0.000 0.959 119 R N 1.037 121.541 120.500 0.006 0.000 2.570 119 R HA 0.141 4.482 4.340 0.001 0.000 0.277 119 R C -0.859 175.401 176.300 -0.066 0.000 1.039 119 R CA 0.124 55.904 56.100 -0.533 0.000 1.065 119 R CB -0.336 29.652 30.300 -0.519 0.000 0.964 119 R HN 0.375 nan 8.270 nan 0.000 0.428 120 F N 3.570 123.400 119.950 -0.201 0.000 2.427 120 F HA 0.321 4.849 4.527 0.001 0.000 0.348 120 F C -1.010 174.793 175.800 0.005 0.000 1.125 120 F CA -0.419 57.550 58.000 -0.052 0.000 0.989 120 F CB 1.812 40.694 39.000 -0.198 0.000 1.165 120 F HN 0.386 nan 8.300 nan 0.000 0.442 121 T N 8.679 122.948 114.554 -0.475 0.000 2.893 121 T HA 0.234 4.584 4.350 0.001 0.000 0.324 121 T C -2.021 172.365 174.700 -0.523 0.000 1.082 121 T CA -1.256 60.651 62.100 -0.321 0.000 0.983 121 T CB 1.273 70.129 68.868 -0.020 0.000 1.005 121 T HN 0.336 nan 8.240 nan 0.000 0.475 122 P HA -0.169 nan 4.420 nan 0.000 0.216 122 P C 1.296 178.565 177.300 -0.052 0.000 1.157 122 P CA 0.948 63.783 63.100 -0.441 0.000 0.880 122 P CB 0.104 31.885 31.700 0.134 0.000 0.791 123 W N -0.582 120.794 121.300 0.126 0.000 2.304 123 W HA -0.201 4.459 4.660 0.001 0.000 0.315 123 W C 2.421 179.005 176.519 0.109 0.000 1.233 123 W CA 1.688 59.198 57.345 0.275 0.000 1.261 123 W CB -0.906 28.654 29.460 0.168 0.000 1.150 123 W HN 0.077 nan 8.180 nan 0.000 0.494 124 W N 0.697 122.053 121.300 0.094 0.000 2.481 124 W HA -0.038 4.623 4.660 0.001 0.000 0.293 124 W C 1.507 177.907 176.519 -0.199 0.000 1.201 124 W CA 1.517 58.826 57.345 -0.061 0.000 1.328 124 W CB -0.484 29.035 29.460 0.098 0.000 1.112 124 W HN -0.084 nan 8.180 nan 0.000 0.546 125 E N 0.124 120.152 120.200 -0.287 0.000 2.250 125 E HA -0.046 4.304 4.350 0.001 0.000 0.192 125 E C 0.849 177.253 176.600 -0.326 0.000 0.986 125 E CA 0.434 56.638 56.400 -0.327 0.000 0.849 125 E CB 0.035 29.711 29.700 -0.039 0.000 0.797 125 E HN -0.186 nan 8.360 nan 0.000 0.482 126 T N 1.094 115.386 114.554 -0.438 0.000 2.930 126 T HA 0.072 4.423 4.350 0.001 0.000 0.306 126 T C -0.385 174.028 174.700 -0.477 0.000 1.045 126 T CA -0.051 61.757 62.100 -0.488 0.000 1.134 126 T CB 0.403 68.680 68.868 -0.986 0.000 0.961 126 T HN -0.104 nan 8.240 nan 0.000 0.545 127 K N 4.393 124.601 120.400 -0.320 0.000 2.185 127 K HA 0.437 4.758 4.320 0.001 0.000 0.269 127 K C -0.435 176.036 176.600 -0.216 0.000 0.987 127 K CA -0.874 55.263 56.287 -0.251 0.000 0.865 127 K CB 1.294 33.699 32.500 -0.159 0.000 1.090 127 K HN 0.445 nan 8.250 nan 0.000 0.450 128 I N 3.109 123.570 120.570 -0.182 0.000 2.315 128 I HA 0.121 4.292 4.170 0.001 0.000 0.291 128 I C 0.314 176.400 176.117 -0.052 0.000 1.006 128 I CA -0.533 60.703 61.300 -0.106 0.000 1.265 128 I CB 0.899 38.846 38.000 -0.090 0.000 1.387 128 I HN 0.496 nan 8.210 nan 0.000 0.475 129 D N 8.053 128.441 120.400 -0.019 0.000 2.361 129 D HA 0.197 4.838 4.640 0.001 0.000 0.239 129 D C -2.139 174.181 176.300 0.034 0.000 1.200 129 D CA -1.047 52.955 54.000 0.003 0.000 0.915 129 D CB 0.279 41.086 40.800 0.012 0.000 1.170 129 D HN 0.224 nan 8.370 nan 0.000 0.444 130 P HA 0.073 nan 4.420 nan 0.000 0.269 130 P C -2.398 174.973 177.300 0.118 0.000 1.211 130 P CA -0.599 62.549 63.100 0.079 0.000 0.781 130 P CB -0.245 31.494 31.700 0.065 0.000 0.877 131 P HA 0.028 nan 4.420 nan 0.000 0.276 131 P C -0.550 176.838 177.300 0.146 0.000 1.244 131 P CA 0.029 63.260 63.100 0.219 0.000 0.801 131 P CB 0.701 32.598 31.700 0.329 0.000 1.006 132 V N 4.001 124.004 119.914 0.149 0.000 2.583 132 V HA 0.303 4.423 4.120 0.001 0.000 0.287 132 V C 0.106 176.250 176.094 0.082 0.000 1.051 132 V CA -0.486 61.888 62.300 0.124 0.000 1.010 132 V CB 0.414 32.327 31.823 0.149 0.000 0.988 132 V HN 0.545 nan 8.190 nan 0.000 0.478 133 M N 6.802 126.432 119.600 0.051 0.000 2.243 133 M HA 0.543 5.023 4.480 0.001 0.000 0.324 133 M C -1.237 175.062 176.300 -0.002 0.000 1.031 133 M CA -0.471 54.823 55.300 -0.010 0.000 0.949 133 M CB 1.140 33.745 32.600 0.007 0.000 1.615 133 M HN 0.644 nan 8.290 nan 0.000 0.430 134 N N 6.229 124.901 118.700 -0.047 0.000 2.342 134 N HA 0.613 5.353 4.740 0.001 0.000 0.293 134 N C -1.053 174.422 175.510 -0.058 0.000 1.026 134 N CA -0.380 52.658 53.050 -0.020 0.000 0.857 134 N CB 1.955 40.458 38.487 0.026 0.000 1.256 134 N HN 0.797 nan 8.380 nan 0.000 0.484 135 I N -1.612 118.936 120.570 -0.035 0.000 2.740 135 I HA 0.797 4.968 4.170 0.001 0.000 0.303 135 I C -0.207 175.889 176.117 -0.034 0.000 1.044 135 I CA -0.642 60.630 61.300 -0.046 0.000 1.064 135 I CB 2.369 40.350 38.000 -0.033 0.000 1.249 135 I HN 0.420 nan 8.210 nan 0.000 0.433 136 T N 0.493 115.021 114.554 -0.043 0.000 2.843 136 T HA 0.422 4.772 4.350 0.001 0.000 0.302 136 T C -0.371 174.307 174.700 -0.036 0.000 1.232 136 T CA -0.952 61.129 62.100 -0.032 0.000 1.009 136 T CB 1.356 70.205 68.868 -0.032 0.000 1.254 136 T HN 0.810 nan 8.240 nan 0.000 0.504 143 L N 2.414 123.583 121.223 -0.090 0.000 2.288 143 L HA 0.601 4.942 4.340 0.001 0.000 0.283 143 L C -0.741 176.048 176.870 -0.136 0.000 1.072 143 L CA -0.100 54.670 54.840 -0.116 0.000 0.862 143 L CB 0.962 42.963 42.059 -0.097 0.000 1.245 143 L HN 0.354 nan 8.230 nan 0.000 0.432 144 V N 6.618 126.426 119.914 -0.177 0.000 2.432 144 V HA 0.317 4.438 4.120 0.001 0.000 0.271 144 V C 0.275 176.203 176.094 -0.276 0.000 1.046 144 V CA -0.308 61.875 62.300 -0.194 0.000 0.945 144 V CB 1.137 32.849 31.823 -0.185 0.000 0.992 144 V HN 0.461 nan 8.190 nan 0.000 0.471 145 I N 6.863 127.265 120.570 -0.279 0.000 2.354 145 I HA 0.392 4.562 4.170 0.001 0.000 0.286 145 I C -0.161 175.614 176.117 -0.571 0.000 1.007 145 I CA -0.412 60.638 61.300 -0.417 0.000 1.167 145 I CB 1.407 39.198 38.000 -0.349 0.000 1.320 145 I HN 0.408 nan 8.210 nan 0.000 0.458 146 L N 6.413 127.251 121.223 -0.642 0.000 2.276 146 L HA 0.350 4.691 4.340 0.001 0.000 0.286 146 L C 0.044 176.489 176.870 -0.708 0.000 1.061 146 L CA -0.411 54.046 54.840 -0.639 0.000 0.807 146 L CB 0.498 42.068 42.059 -0.815 0.000 1.177 146 L HN 0.393 nan 8.230 nan 0.000 0.429 147 H N 3.078 122.081 119.070 -0.112 0.000 2.541 147 H HA 0.403 4.960 4.556 0.002 0.000 0.316 147 H C 0.073 175.494 175.328 0.154 0.000 1.043 147 H CA -0.737 55.313 56.048 0.002 0.000 1.232 147 H CB 1.502 31.268 29.762 0.006 0.000 1.406 147 H HN 0.752 nan 8.280 nan 0.000 0.469 148 A N 5.823 128.891 122.820 0.413 0.000 2.555 148 A HA 0.151 4.472 4.320 0.001 0.000 0.233 148 A C -1.903 175.828 177.584 0.245 0.000 1.060 148 A CA -0.773 51.503 52.037 0.397 0.000 0.759 148 A CB -0.386 18.833 19.000 0.365 0.000 0.995 148 A HN 0.437 nan 8.150 nan 0.000 0.506 149 P HA -0.031 nan 4.420 nan 0.000 0.270 149 P C -0.140 177.250 177.300 0.150 0.000 1.221 149 P CA -0.145 63.033 63.100 0.130 0.000 0.788 149 P CB 0.263 32.019 31.700 0.094 0.000 0.904 150 N N 1.124 119.906 118.700 0.136 0.000 2.440 150 N HA 0.071 4.811 4.740 0.001 0.000 0.265 150 N C -1.112 174.619 175.510 0.369 0.000 1.239 150 N CA 0.626 53.800 53.050 0.208 0.000 0.909 150 N CB -0.448 38.156 38.487 0.195 0.000 1.066 150 N HN 0.225 nan 8.380 nan 0.000 0.474 151 L N 5.762 127.189 121.223 0.341 0.000 2.365 151 L HA 0.427 4.767 4.340 0.001 0.000 0.273 151 L C -1.464 175.633 176.870 0.378 0.000 1.000 151 L CA -2.008 53.023 54.840 0.318 0.000 0.819 151 L CB 2.292 44.406 42.059 0.092 0.000 1.284 151 L HN 0.468 nan 8.230 nan 0.000 0.418 152 P HA -0.243 nan 4.420 nan 0.000 0.219 152 P C 0.971 178.505 177.300 0.391 0.000 1.144 152 P CA 1.213 64.479 63.100 0.277 0.000 0.806 152 P CB 0.018 31.749 31.700 0.052 0.000 0.771 153 Y N 0.567 120.994 120.300 0.212 0.000 2.475 153 Y HA -0.007 4.545 4.550 0.002 0.000 0.289 153 Y C 2.452 178.289 175.900 -0.106 0.000 1.121 153 Y CA 0.648 58.672 58.100 -0.126 0.000 1.257 153 Y CB -0.502 37.561 38.460 -0.662 0.000 1.026 153 Y HN -0.240 nan 8.280 nan 0.000 0.555 154 R N -0.624 119.830 120.500 -0.077 0.000 2.174 154 R HA -0.278 4.063 4.340 0.001 0.000 0.253 154 R C 0.975 176.962 176.300 -0.522 0.000 1.165 154 R CA 2.385 58.272 56.100 -0.356 0.000 0.984 154 R CB -0.631 29.391 30.300 -0.464 0.000 0.873 154 R HN 0.497 nan 8.270 nan 0.000 0.456 155 Y N -0.150 120.069 120.300 -0.135 0.000 2.497 155 Y HA 0.121 4.671 4.550 -0.000 0.000 0.265 155 Y C 0.742 176.544 175.900 -0.164 0.000 1.111 155 Y CA -0.154 57.881 58.100 -0.108 0.000 1.288 155 Y CB 0.073 38.512 38.460 -0.035 0.000 1.082 155 Y HN 0.141 nan 8.280 nan 0.000 0.536 156 Q N 2.557 122.254 119.800 -0.171 0.000 2.262 156 Q HA -0.102 4.238 4.340 0.001 0.000 0.298 156 Q C 1.604 177.498 176.000 -0.177 0.000 1.083 156 Q CA 0.191 55.883 55.803 -0.186 0.000 0.962 156 Q CB 0.718 29.251 28.738 -0.341 0.000 1.104 156 Q HN 0.330 nan 8.270 nan 0.000 0.376 157 K N 3.488 123.847 120.400 -0.068 0.000 2.001 157 K HA -0.201 4.119 4.320 0.001 0.000 0.214 157 K C -0.410 176.145 176.600 -0.074 0.000 1.050 157 K CA 1.732 57.988 56.287 -0.052 0.000 0.934 157 K CB 0.217 32.709 32.500 -0.014 0.000 0.718 157 K HN 0.669 nan 8.250 nan 0.000 0.443 158 E N 0.505 120.671 120.200 -0.056 0.000 2.145 158 E HA 0.214 4.565 4.350 0.001 0.000 0.270 158 E C -1.422 175.157 176.600 -0.035 0.000 0.906 158 E CA -0.495 55.881 56.400 -0.040 0.000 0.761 158 E CB 1.919 31.616 29.700 -0.005 0.000 1.116 158 E HN 0.083 nan 8.360 nan 0.000 0.408 159 K N 2.633 123.004 120.400 -0.048 0.000 2.323 159 K HA 0.346 4.666 4.320 0.001 0.000 0.259 159 K C 0.061 176.711 176.600 0.083 0.000 0.947 159 K CA -0.723 55.581 56.287 0.028 0.000 0.819 159 K CB 1.358 33.790 32.500 -0.114 0.000 1.109 159 K HN 0.418 nan 8.250 nan 0.000 0.429 160 N N 0.795 119.577 118.700 0.137 0.000 2.353 160 N HA 0.008 4.748 4.740 0.001 0.000 0.185 160 N C 0.092 175.666 175.510 0.107 0.000 1.098 160 N CA 0.314 53.421 53.050 0.094 0.000 0.872 160 N CB 0.337 38.870 38.487 0.076 0.000 0.970 160 N HN 0.190 nan 8.380 nan 0.000 0.467 161 V N 0.141 120.162 119.914 0.178 0.000 2.888 161 V HA 0.343 4.464 4.120 0.001 0.000 0.309 161 V C 0.344 176.589 176.094 0.252 0.000 1.114 161 V CA -1.435 60.968 62.300 0.172 0.000 0.940 161 V CB 1.655 33.558 31.823 0.132 0.000 1.021 161 V HN 0.167 nan 8.190 nan 0.000 0.426 162 S N 2.712 118.526 115.700 0.191 0.000 2.572 162 S HA 0.296 4.766 4.470 0.001 0.000 0.267 162 S C 1.138 175.934 174.600 0.325 0.000 1.361 162 S CA -0.147 58.183 58.200 0.218 0.000 1.009 162 S CB 0.257 63.569 63.200 0.185 0.000 0.888 162 S HN 0.599 nan 8.310 nan 0.000 0.553 163 I N 1.446 122.222 120.570 0.343 0.000 2.142 163 I HA -0.204 3.967 4.170 0.001 0.000 0.240 163 I C 2.760 179.094 176.117 0.362 0.000 1.078 163 I CA 1.621 63.191 61.300 0.449 0.000 1.343 163 I CB -0.871 37.380 38.000 0.419 0.000 1.046 163 I HN 0.766 nan 8.210 nan 0.000 0.405 164 E N 1.463 121.836 120.200 0.288 0.000 2.086 164 E HA -0.294 4.056 4.350 0.001 0.000 0.200 164 E C 1.512 178.190 176.600 0.130 0.000 1.012 164 E CA 2.019 58.523 56.400 0.173 0.000 0.812 164 E CB -0.838 28.941 29.700 0.132 0.000 0.743 164 E HN 0.511 nan 8.360 nan 0.000 0.453 165 D N 0.223 120.701 120.400 0.130 0.000 2.097 165 D HA -0.140 4.501 4.640 0.001 0.000 0.195 165 D C 1.849 178.152 176.300 0.004 0.000 0.989 165 D CA 1.104 55.146 54.000 0.071 0.000 0.827 165 D CB -0.603 40.244 40.800 0.078 0.000 0.966 165 D HN 0.276 nan 8.370 nan 0.000 0.456 166 Y N -0.200 119.975 120.300 -0.209 0.000 2.114 166 Y HA -0.305 4.247 4.550 0.002 0.000 0.282 166 Y C 1.486 177.080 175.900 -0.510 0.000 1.165 166 Y CA 1.716 59.482 58.100 -0.556 0.000 1.148 166 Y CB -0.312 37.392 38.460 -1.260 0.000 0.972 166 Y HN 0.119 nan 8.280 nan 0.000 0.504 167 Y N 0.511 120.778 120.300 -0.054 0.000 2.466 167 Y HA 0.112 4.663 4.550 0.000 0.000 0.272 167 Y C 0.310 176.173 175.900 -0.062 0.000 1.169 167 Y CA 0.180 58.203 58.100 -0.127 0.000 1.285 167 Y CB -0.082 38.340 38.460 -0.064 0.000 1.078 167 Y HN 0.112 nan 8.280 nan 0.000 0.523 168 E N 0.822 121.060 120.200 0.065 0.000 2.228 168 E HA -0.229 4.121 4.350 0.001 0.000 0.213 168 E C -0.948 175.647 176.600 -0.009 0.000 1.282 168 E CA 0.117 56.539 56.400 0.037 0.000 0.707 168 E CB -1.747 28.001 29.700 0.080 0.000 1.150 168 E HN 0.466 nan 8.360 nan 0.000 0.362 169 L N 0.187 121.408 121.223 -0.004 0.000 2.334 169 L HA 0.636 4.977 4.340 0.001 0.000 0.270 169 L C -0.021 176.760 176.870 -0.147 0.000 1.018 169 L CA -1.226 53.557 54.840 -0.095 0.000 0.811 169 L CB 0.715 42.711 42.059 -0.107 0.000 1.271 169 L HN -0.028 nan 8.230 nan 0.000 0.443 170 L N 1.143 122.266 121.223 -0.167 0.000 2.370 170 L HA 0.501 4.841 4.340 0.001 0.000 0.266 170 L C -0.822 175.922 176.870 -0.211 0.000 1.002 170 L CA -0.571 54.191 54.840 -0.131 0.000 0.818 170 L CB 1.851 43.933 42.059 0.038 0.000 1.325 170 L HN 0.240 nan 8.230 nan 0.000 0.418 171 Y N 1.722 122.057 120.300 0.058 0.000 2.323 171 Y HA 0.616 5.167 4.550 0.001 0.000 0.331 171 Y C 0.269 176.143 175.900 -0.044 0.000 1.092 171 Y CA -0.478 57.677 58.100 0.093 0.000 1.150 171 Y CB 1.307 39.904 38.460 0.229 0.000 1.200 171 Y HN 0.311 nan 8.280 nan 0.000 0.472 172 R N 2.030 122.637 120.500 0.178 0.000 2.439 172 R HA 0.616 4.957 4.340 0.001 0.000 0.310 172 R C -1.572 174.761 176.300 0.056 0.000 0.955 172 R CA -0.787 55.302 56.100 -0.018 0.000 0.853 172 R CB 1.751 32.055 30.300 0.008 0.000 1.171 172 R HN 0.420 nan 8.270 nan 0.000 0.449 173 V N 4.371 124.278 119.914 -0.012 0.000 2.483 173 V HA 0.526 4.646 4.120 0.001 0.000 0.295 173 V C -0.624 175.355 176.094 -0.191 0.000 1.035 173 V CA -0.571 61.760 62.300 0.051 0.000 0.896 173 V CB 1.243 33.156 31.823 0.150 0.000 0.986 173 V HN 0.531 nan 8.190 nan 0.000 0.447 174 F N 3.918 123.914 119.950 0.077 0.000 2.540 174 F HA 0.623 5.151 4.527 0.001 0.000 0.317 174 F C 0.054 175.886 175.800 0.054 0.000 1.104 174 F CA -0.624 57.410 58.000 0.056 0.000 0.913 174 F CB 1.887 40.910 39.000 0.040 0.000 1.170 174 F HN 0.227 nan 8.300 nan 0.000 0.450 175 I N 5.275 125.960 120.570 0.191 0.000 2.503 175 I HA 0.279 4.450 4.170 0.001 0.000 0.277 175 I C 0.168 176.376 176.117 0.153 0.000 1.078 175 I CA -0.481 60.914 61.300 0.157 0.000 1.184 175 I CB 0.864 38.944 38.000 0.133 0.000 1.353 175 I HN 0.613 nan 8.210 nan 0.000 0.490 184 Q N 2.441 122.326 119.800 0.142 0.000 2.275 184 Q HA 0.321 4.662 4.340 0.001 0.000 0.258 184 Q C -0.868 175.202 176.000 0.117 0.000 0.960 184 Q CA -1.095 54.779 55.803 0.118 0.000 0.801 184 Q CB 1.492 30.273 28.738 0.072 0.000 1.302 184 Q HN 0.102 nan 8.270 nan 0.000 0.433 185 K N 3.915 124.362 120.400 0.078 0.000 2.320 185 K HA -0.023 4.297 4.320 0.001 0.000 0.269 185 K C 0.094 176.607 176.600 -0.146 0.000 1.182 185 K CA 0.366 56.506 56.287 -0.245 0.000 1.190 185 K CB 0.502 32.860 32.500 -0.236 0.000 0.850 185 K HN 0.679 nan 8.250 nan 0.000 0.467 186 V N 6.162 126.004 119.914 -0.119 0.000 3.235 186 V HA -0.007 4.113 4.120 0.001 0.000 0.259 186 V C -0.414 175.711 176.094 0.051 0.000 1.133 186 V CA 0.683 62.972 62.300 -0.018 0.000 1.128 186 V CB -0.312 31.516 31.823 0.009 0.000 0.757 186 V HN 0.690 nan 8.190 nan 0.000 0.469 187 Y N 0.160 120.360 120.300 -0.167 0.000 2.519 187 Y HA 0.602 5.153 4.550 0.001 0.000 0.336 187 Y C -0.943 174.890 175.900 -0.112 0.000 1.089 187 Y CA -1.391 56.645 58.100 -0.106 0.000 1.025 187 Y CB 1.542 39.961 38.460 -0.068 0.000 1.318 187 Y HN 0.152 nan 8.280 nan 0.000 0.452 188 E N 3.907 123.552 120.200 -0.924 0.000 2.313 188 E HA 0.633 4.983 4.350 0.001 0.000 0.280 188 E C -1.197 174.895 176.600 -0.846 0.000 0.898 188 E CA -0.420 55.497 56.400 -0.804 0.000 0.803 188 E CB 1.306 30.795 29.700 -0.352 0.000 1.286 188 E HN 1.075 nan 8.360 nan 0.000 0.401 189 G N 1.341 109.677 108.800 -0.773 0.000 2.495 189 G HA2 0.500 4.460 3.960 0.001 0.000 0.294 189 G HA3 0.500 4.460 3.960 0.001 0.000 0.294 189 G C -0.536 174.465 174.900 0.167 0.000 1.397 189 G CA -0.068 44.929 45.100 -0.171 0.000 0.790 189 G HN 0.420 nan 8.290 nan 0.000 0.486 190 A N -0.989 121.995 122.820 0.273 0.000 2.308 190 A HA 0.476 4.797 4.320 0.001 0.000 0.217 190 A C 0.805 178.742 177.584 0.588 0.000 1.216 190 A CA 1.024 53.262 52.037 0.335 0.000 0.864 190 A CB -0.359 18.759 19.000 0.196 0.000 0.902 190 A HN 0.785 nan 8.150 nan 0.000 0.499 191 H N -0.211 119.135 119.070 0.461 0.000 3.547 191 H HA 0.782 5.338 4.556 0.001 0.000 0.202 191 H C -0.545 174.855 175.328 0.120 0.000 1.614 191 H CA -0.611 55.601 56.048 0.274 0.000 1.663 191 H CB 0.589 30.464 29.762 0.188 0.000 1.038 191 H HN 0.137 nan 8.280 nan 0.000 0.903 192 R N -0.491 119.629 120.500 -0.633 0.000 2.621 192 R HA 0.689 5.030 4.340 0.001 0.000 0.284 192 R C -1.344 174.588 176.300 -0.612 0.000 0.998 192 R CA -0.480 55.239 56.100 -0.635 0.000 0.895 192 R CB 2.154 32.081 30.300 -0.621 0.000 1.195 192 R HN 0.673 nan 8.270 nan 0.000 0.450 193 A N 2.184 124.583 122.820 -0.702 0.000 2.301 193 A HA 0.417 4.737 4.320 0.001 0.000 0.312 193 A C 1.257 178.627 177.584 -0.358 0.000 1.182 193 A CA -0.575 51.045 52.037 -0.696 0.000 0.826 193 A CB 0.511 18.814 19.000 -1.161 0.000 1.134 193 A HN 0.712 nan 8.150 nan 0.000 0.501 194 V N 0.745 120.520 119.914 -0.231 0.000 2.220 194 V HA -0.158 3.963 4.120 0.001 0.000 0.250 194 V C 0.896 176.909 176.094 -0.134 0.000 1.056 194 V CA 2.222 64.440 62.300 -0.138 0.000 1.016 194 V CB -1.138 30.637 31.823 -0.079 0.000 0.639 194 V HN 0.915 nan 8.190 nan 0.000 0.446 206 C N 3.041 122.414 119.300 0.121 0.000 2.350 206 C HA 0.822 5.283 4.460 0.001 0.000 0.348 206 C C 0.283 175.333 174.990 0.101 0.000 1.260 206 C CA -0.481 58.590 59.018 0.088 0.000 1.966 206 C CB 0.596 28.365 27.740 0.049 0.000 2.380 206 C HN 0.531 nan 8.230 nan 0.000 0.535 207 V N 5.335 125.300 119.914 0.084 0.000 2.459 207 V HA 0.656 4.776 4.120 0.001 0.000 0.295 207 V C -0.054 176.091 176.094 0.085 0.000 1.029 207 V CA -0.375 61.978 62.300 0.088 0.000 0.874 207 V CB 1.500 33.360 31.823 0.062 0.000 0.985 207 V HN 0.676 nan 8.190 nan 0.000 0.438 208 V N 3.765 123.752 119.914 0.122 0.000 3.001 208 V HA 1.006 5.127 4.120 0.001 0.000 0.314 208 V C -0.196 176.016 176.094 0.198 0.000 1.099 208 V CA -0.120 62.252 62.300 0.120 0.000 0.989 208 V CB 2.213 34.082 31.823 0.078 0.000 1.040 208 V HN 1.176 nan 8.190 nan 0.000 0.434 209 A N 4.142 127.067 122.820 0.174 0.000 2.469 209 A HA 0.974 5.295 4.320 0.001 0.000 0.299 209 A C -0.784 176.934 177.584 0.223 0.000 1.098 209 A CA -0.367 51.810 52.037 0.234 0.000 0.737 209 A CB 1.836 20.939 19.000 0.171 0.000 1.312 209 A HN 1.082 nan 8.150 nan 0.000 0.414 210 E N 0.257 120.624 120.200 0.277 0.000 2.449 210 E HA 0.678 5.029 4.350 0.001 0.000 0.278 210 E C -1.748 174.988 176.600 0.226 0.000 0.992 210 E CA -0.766 55.762 56.400 0.213 0.000 0.807 210 E CB 1.406 31.212 29.700 0.177 0.000 1.350 210 E HN 0.463 nan 8.360 nan 0.000 0.462 211 I N 1.788 122.452 120.570 0.155 0.000 2.377 211 I HA 0.308 4.478 4.170 0.001 0.000 0.293 211 I C -1.131 175.058 176.117 0.119 0.000 0.987 211 I CA -0.959 60.393 61.300 0.086 0.000 1.185 211 I CB 1.222 39.227 38.000 0.009 0.000 1.341 211 I HN 0.472 nan 8.210 nan 0.000 0.455 212 Y N 5.373 125.642 120.300 -0.052 0.000 2.387 212 Y HA 0.384 4.934 4.550 0.001 0.000 0.336 212 Y C -0.474 175.379 175.900 -0.078 0.000 1.067 212 Y CA -0.890 57.180 58.100 -0.050 0.000 1.114 212 Y CB 1.402 39.842 38.460 -0.033 0.000 1.208 212 Y HN 0.462 nan 8.280 nan 0.000 0.458 213 Q N 7.973 127.304 119.800 -0.782 0.000 2.626 213 Q HA 0.230 4.571 4.340 0.001 0.000 0.239 213 Q C -1.997 173.427 176.000 -0.961 0.000 1.101 213 Q CA -1.957 53.449 55.803 -0.662 0.000 0.918 213 Q CB 1.143 29.600 28.738 -0.469 0.000 1.151 213 Q HN 0.548 nan 8.270 nan 0.000 0.531 214 P HA -0.259 nan 4.420 nan 0.000 0.218 214 P C 1.124 178.290 177.300 -0.224 0.000 1.152 214 P CA 1.559 64.394 63.100 -0.443 0.000 0.857 214 P CB 0.176 31.837 31.700 -0.065 0.000 0.787 215 M N -2.216 117.283 119.600 -0.168 0.000 2.200 215 M HA -0.029 4.451 4.480 0.001 0.000 0.265 215 M C 1.346 177.633 176.300 -0.022 0.000 1.066 215 M CA 1.335 56.638 55.300 0.005 0.000 1.127 215 M CB -1.151 31.556 32.600 0.180 0.000 1.379 215 M HN -0.029 nan 8.290 nan 0.000 0.420 216 L N -0.244 120.855 121.223 -0.208 0.000 2.667 216 L HA 0.138 4.479 4.340 0.001 0.000 0.232 216 L C 0.128 176.912 176.870 -0.142 0.000 1.138 216 L CA 0.171 54.916 54.840 -0.158 0.000 0.921 216 L CB -1.325 40.527 42.059 -0.345 0.000 1.180 216 L HN 0.308 nan 8.230 nan 0.000 0.487 217 D N 1.842 122.126 120.400 -0.193 0.000 2.704 217 D HA -0.274 4.367 4.640 0.001 0.000 0.232 217 D C 0.296 176.596 176.300 0.000 0.000 1.183 217 D CA 0.681 54.673 54.000 -0.013 0.000 0.647 217 D CB -0.316 40.577 40.800 0.156 0.000 1.013 217 D HN 0.315 nan 8.370 nan 0.000 0.415 218 R N 0.992 121.352 120.500 -0.233 0.000 2.480 218 R HA 0.478 4.819 4.340 0.001 0.000 0.306 218 R C -0.020 176.279 176.300 -0.002 0.000 0.958 218 R CA -0.924 55.106 56.100 -0.116 0.000 0.861 218 R CB 1.436 31.587 30.300 -0.248 0.000 1.171 218 R HN 0.202 nan 8.270 nan 0.000 0.445 219 R N 1.086 121.674 120.500 0.147 0.000 2.338 219 R HA 0.324 4.665 4.340 0.001 0.000 0.317 219 R C -0.083 176.246 176.300 0.050 0.000 0.968 219 R CA -0.696 55.514 56.100 0.183 0.000 0.849 219 R CB 1.451 31.879 30.300 0.214 0.000 1.128 219 R HN 0.658 nan 8.270 nan 0.000 0.448 220 S N 2.451 118.171 115.700 0.035 0.000 2.572 220 S HA -0.072 4.398 4.470 0.001 0.000 0.262 220 S C 0.341 174.949 174.600 0.013 0.000 1.375 220 S CA -0.229 57.974 58.200 0.006 0.000 0.996 220 S CB 0.568 63.782 63.200 0.023 0.000 0.892 220 S HN 0.716 nan 8.310 nan 0.000 0.562 221 Q N 0.295 120.094 119.800 -0.002 0.000 2.544 221 Q HA 0.300 4.640 4.340 0.001 0.000 0.194 221 Q C 0.174 176.179 176.000 0.009 0.000 1.104 221 Q CA -0.491 55.308 55.803 -0.007 0.000 1.131 221 Q CB 0.338 29.067 28.738 -0.014 0.000 1.210 221 Q HN 0.484 nan 8.270 nan 0.000 0.639 222 R N 0.419 120.917 120.500 -0.003 0.000 2.490 222 R HA 0.166 4.507 4.340 0.001 0.000 0.278 222 R C 0.077 176.395 176.300 0.030 0.000 1.069 222 R CA -0.071 56.033 56.100 0.007 0.000 1.080 222 R CB 0.956 31.241 30.300 -0.024 0.000 1.030 222 R HN 0.822 nan 8.270 nan 0.000 0.491 223 S N 0.000 115.733 115.700 0.056 0.000 2.498 223 S HA 0.000 4.471 4.470 0.001 0.000 0.327 223 S CA 0.000 58.235 58.200 0.059 0.000 1.107 223 S CB 0.000 63.248 63.200 0.080 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517