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 1ja6_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 1 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 2 V N 5.060 124.945 119.914 -0.048 0.000 2.368 2 V HA 0.408 4.518 4.120 -0.016 0.000 0.266 2 V C -0.340 175.729 176.094 -0.042 0.000 1.045 2 V CA -0.355 61.967 62.300 0.036 0.000 0.899 2 V CB -0.208 31.618 31.823 0.005 0.000 1.006 2 V HN 0.492 nan 8.190 nan 0.000 0.470 3 F N 2.507 122.469 119.950 0.020 0.000 2.377 3 F HA 0.706 5.234 4.527 0.000 0.000 0.328 3 F C 1.173 176.850 175.800 -0.206 0.000 1.094 3 F CA 0.005 57.984 58.000 -0.036 0.000 1.093 3 F CB 1.197 40.221 39.000 0.039 0.000 1.214 3 F HN 0.560 nan 8.300 nan 0.000 0.518 4 G N 1.081 109.852 108.800 -0.048 0.000 2.557 4 G HA2 0.263 4.213 3.960 -0.016 0.000 0.292 4 G HA3 0.263 4.213 3.960 -0.016 0.000 0.292 4 G C 0.695 175.365 174.900 -0.383 0.000 1.237 4 G CA -0.564 44.399 45.100 -0.229 0.000 0.978 4 G HN 0.711 nan 8.290 nan 0.000 0.498 5 R N -1.315 118.942 120.500 -0.406 0.000 2.061 5 R HA -0.065 4.265 4.340 -0.016 0.000 0.230 5 R C 2.233 178.521 176.300 -0.021 0.000 1.140 5 R CA 1.846 57.773 56.100 -0.287 0.000 0.940 5 R CB -0.668 29.552 30.300 -0.132 0.000 0.839 5 R HN 0.473 nan 8.270 nan 0.000 0.429 6 c N 0.938 119.532 118.600 -0.009 0.000 2.514 6 c HA 0.096 4.656 4.570 -0.016 0.000 0.271 6 c C 2.132 176.256 174.090 0.057 0.000 1.399 6 c CA 0.026 56.379 56.329 0.040 0.000 1.765 6 c CB -0.241 42.283 42.510 0.024 0.000 1.893 6 c HN 0.583 nan 8.230 nan 0.000 0.531 7 E N 0.610 120.845 120.200 0.059 0.000 2.476 7 E HA 0.055 4.395 4.350 -0.016 0.000 0.199 7 E C 1.701 178.448 176.600 0.246 0.000 1.021 7 E CA 0.080 56.546 56.400 0.109 0.000 0.907 7 E CB -0.092 29.648 29.700 0.066 0.000 0.974 7 E HN 0.672 nan 8.360 nan 0.000 0.489 8 L N -0.158 121.214 121.223 0.248 0.000 2.341 8 L HA 0.169 4.500 4.340 -0.016 0.000 0.214 8 L C 1.782 178.649 176.870 -0.004 0.000 1.115 8 L CA 1.190 56.178 54.840 0.247 0.000 0.820 8 L CB 0.010 42.182 42.059 0.187 0.000 0.944 8 L HN 0.123 nan 8.230 nan 0.000 0.452 9 A N -1.357 121.506 122.820 0.072 0.000 2.358 9 A HA 0.406 4.716 4.320 -0.016 0.000 0.223 9 A C 2.066 179.678 177.584 0.047 0.000 1.218 9 A CA 0.513 52.574 52.037 0.040 0.000 0.942 9 A CB -0.111 18.943 19.000 0.091 0.000 1.005 9 A HN 0.354 nan 8.150 nan 0.000 0.514 10 A N 0.113 122.975 122.820 0.069 0.000 2.125 10 A HA 0.233 4.543 4.320 -0.016 0.000 0.219 10 A C 2.134 179.750 177.584 0.054 0.000 1.156 10 A CA 1.639 53.711 52.037 0.059 0.000 0.671 10 A CB -0.500 18.536 19.000 0.060 0.000 0.794 10 A HN 0.999 nan 8.150 nan 0.000 0.459 11 A N -0.876 121.988 122.820 0.073 0.000 2.119 11 A HA 0.125 4.435 4.320 -0.016 0.000 0.216 11 A C 2.053 179.733 177.584 0.160 0.000 1.152 11 A CA 1.056 53.171 52.037 0.129 0.000 0.708 11 A CB -0.450 18.653 19.000 0.172 0.000 0.805 11 A HN 0.517 nan 8.150 nan 0.000 0.460 12 M N -0.597 119.017 119.600 0.023 0.000 2.117 12 M HA -0.161 4.310 4.480 -0.016 0.000 0.262 12 M C 2.187 178.450 176.300 -0.062 0.000 1.065 12 M CA 1.967 57.227 55.300 -0.067 0.000 1.114 12 M CB -0.274 32.234 32.600 -0.154 0.000 1.361 12 M HN 0.397 nan 8.290 nan 0.000 0.408 13 K N 0.303 120.679 120.400 -0.040 0.000 2.365 13 K HA -0.127 4.184 4.320 -0.016 0.000 0.199 13 K C 1.950 178.515 176.600 -0.059 0.000 1.045 13 K CA 0.814 57.072 56.287 -0.047 0.000 0.962 13 K CB 0.050 32.543 32.500 -0.013 0.000 0.759 13 K HN 0.175 nan 8.250 nan 0.000 0.469 14 R N -0.517 119.954 120.500 -0.048 0.000 2.275 14 R HA -0.041 4.289 4.340 -0.016 0.000 0.199 14 R C 0.189 176.261 176.300 -0.380 0.000 0.989 14 R CA 0.920 56.925 56.100 -0.159 0.000 1.016 14 R CB 0.144 30.376 30.300 -0.115 0.000 0.918 14 R HN 0.298 nan 8.270 nan 0.000 0.473 15 H N -1.946 117.049 119.070 -0.126 0.000 2.567 15 H HA 0.284 4.830 4.556 -0.018 0.000 0.267 15 H C 0.439 175.626 175.328 -0.235 0.000 1.148 15 H CA 0.429 56.378 56.048 -0.164 0.000 1.031 15 H CB 1.649 31.308 29.762 -0.172 0.000 1.691 15 H HN 0.356 nan 8.280 nan 0.000 0.588 16 G N 0.930 109.642 108.800 -0.146 0.000 2.136 16 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.242 16 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.242 16 G C 0.857 175.591 174.900 -0.278 0.000 0.989 16 G CA 0.415 45.394 45.100 -0.202 0.000 0.682 16 G HN 0.442 nan 8.290 nan 0.000 0.522 17 L N 0.168 121.216 121.223 -0.292 0.000 2.554 17 L HA 0.161 4.492 4.340 -0.016 0.000 0.226 17 L C 1.266 178.052 176.870 -0.139 0.000 1.137 17 L CA 0.301 54.889 54.840 -0.419 0.000 0.863 17 L CB 0.003 41.623 42.059 -0.732 0.000 0.985 17 L HN 0.275 nan 8.230 nan 0.000 0.451 18 D N 1.428 121.823 120.400 -0.008 0.000 2.389 18 D HA -0.055 4.576 4.640 -0.016 0.000 0.263 18 D C 0.313 176.718 176.300 0.175 0.000 1.255 18 D CA 0.278 54.338 54.000 0.100 0.000 0.914 18 D CB -0.191 40.651 40.800 0.071 0.000 1.116 18 D HN 0.149 nan 8.370 nan 0.000 0.502 19 N N 2.359 121.218 118.700 0.265 0.000 2.716 19 N HA -0.316 4.414 4.740 -0.016 0.000 0.250 19 N C -1.044 174.602 175.510 0.226 0.000 1.033 19 N CA 0.235 53.433 53.050 0.246 0.000 0.727 19 N CB -1.270 37.303 38.487 0.142 0.000 0.950 19 N HN 0.457 nan 8.380 nan 0.000 0.541 20 Y N 1.324 121.727 120.300 0.172 0.000 2.359 20 Y HA 0.220 4.761 4.550 -0.015 0.000 0.334 20 Y C 0.864 176.816 175.900 0.086 0.000 1.058 20 Y CA -0.477 57.669 58.100 0.077 0.000 1.244 20 Y CB 0.547 38.994 38.460 -0.022 0.000 1.187 20 Y HN 0.094 nan 8.280 nan 0.000 0.510 21 R N 4.297 124.422 120.500 -0.625 0.000 3.416 21 R HA -0.211 4.119 4.340 -0.016 0.000 0.263 21 R C 1.024 177.084 176.300 -0.400 0.000 1.053 21 R CA 0.972 56.741 56.100 -0.551 0.000 0.705 21 R CB -2.205 27.718 30.300 -0.629 0.000 1.124 21 R HN 1.427 nan 8.270 nan 0.000 0.444 22 G N -1.788 106.875 108.800 -0.229 0.000 2.212 22 G HA2 -0.389 3.561 3.960 -0.016 0.000 0.266 22 G HA3 -0.389 3.561 3.960 -0.016 0.000 0.266 22 G C -0.135 174.724 174.900 -0.068 0.000 0.978 22 G CA 0.653 45.651 45.100 -0.170 0.000 0.632 22 G HN 0.363 nan 8.290 nan 0.000 0.537 23 Y N 1.485 121.822 120.300 0.062 0.000 2.313 23 Y HA 0.664 5.204 4.550 -0.016 0.000 0.332 23 Y C 0.969 176.928 175.900 0.098 0.000 1.071 23 Y CA -0.933 57.150 58.100 -0.028 0.000 1.169 23 Y CB 1.472 39.780 38.460 -0.254 0.000 1.192 23 Y HN 0.181 nan 8.280 nan 0.000 0.487 24 S N 2.279 118.061 115.700 0.137 0.000 2.593 24 S HA 0.083 4.543 4.470 -0.016 0.000 0.269 24 S C 0.941 175.643 174.600 0.170 0.000 1.334 24 S CA -0.652 57.633 58.200 0.142 0.000 1.015 24 S CB 0.468 63.714 63.200 0.077 0.000 0.912 24 S HN 0.701 nan 8.310 nan 0.000 0.541 25 L N 4.297 125.690 121.223 0.283 0.000 2.551 25 L HA 0.304 4.634 4.340 -0.016 0.000 0.228 25 L C 1.935 178.947 176.870 0.237 0.000 1.153 25 L CA 1.728 56.804 54.840 0.394 0.000 0.851 25 L CB -0.991 41.226 42.059 0.263 0.000 0.959 25 L HN 0.886 nan 8.230 nan 0.000 0.451 26 G N -0.919 107.954 108.800 0.120 0.000 2.511 26 G HA2 -0.169 3.781 3.960 -0.016 0.000 0.217 26 G HA3 -0.169 3.781 3.960 -0.016 0.000 0.217 26 G C 1.252 176.153 174.900 0.001 0.000 1.133 26 G CA 0.204 45.360 45.100 0.095 0.000 0.792 26 G HN 0.440 nan 8.290 nan 0.000 0.539 27 N N -0.761 117.821 118.700 -0.197 0.000 2.236 27 N HA 0.069 4.800 4.740 -0.016 0.000 0.196 27 N C 1.018 176.145 175.510 -0.638 0.000 1.114 27 N CA -0.063 52.741 53.050 -0.410 0.000 0.859 27 N CB 0.220 38.347 38.487 -0.599 0.000 0.982 27 N HN 0.521 nan 8.380 nan 0.000 0.493 28 W N 0.098 121.321 121.300 -0.129 0.000 2.630 28 W HA 0.107 4.757 4.660 -0.016 0.000 0.275 28 W C 1.914 178.317 176.519 -0.193 0.000 1.192 28 W CA -0.078 57.146 57.345 -0.202 0.000 1.410 28 W CB -0.257 29.115 29.460 -0.147 0.000 1.075 28 W HN -0.214 nan 8.180 nan 0.000 0.581 29 V N -0.196 119.782 119.914 0.107 0.000 3.141 29 V HA -0.237 3.874 4.120 -0.016 0.000 0.265 29 V C 1.917 177.922 176.094 -0.149 0.000 1.126 29 V CA 1.255 63.591 62.300 0.061 0.000 1.141 29 V CB -0.966 30.988 31.823 0.219 0.000 0.743 29 V HN 0.411 nan 8.190 nan 0.000 0.492 30 c N 0.725 119.104 118.600 -0.369 0.000 2.489 30 c HA -0.002 4.559 4.570 -0.016 0.000 0.279 30 c C 3.113 176.962 174.090 -0.402 0.000 1.266 30 c CA 0.921 56.740 56.329 -0.849 0.000 1.707 30 c CB -0.999 40.996 42.510 -0.858 0.000 2.059 30 c HN 0.568 nan 8.230 nan 0.000 0.481 31 A N 0.469 123.163 122.820 -0.209 0.000 1.908 31 A HA 0.047 4.357 4.320 -0.016 0.000 0.218 31 A C 2.424 179.930 177.584 -0.130 0.000 1.181 31 A CA 2.286 54.270 52.037 -0.088 0.000 0.627 31 A CB -1.185 17.697 19.000 -0.197 0.000 0.818 31 A HN 0.881 nan 8.150 nan 0.000 0.445 32 A N -0.571 122.112 122.820 -0.228 0.000 2.067 32 A HA -0.091 4.220 4.320 -0.016 0.000 0.219 32 A C 1.969 179.297 177.584 -0.426 0.000 1.158 32 A CA 2.119 54.009 52.037 -0.244 0.000 0.661 32 A CB -0.322 18.550 19.000 -0.213 0.000 0.801 32 A HN 0.422 nan 8.150 nan 0.000 0.452 33 K N -1.182 118.803 120.400 -0.692 0.000 2.439 33 K HA 0.031 4.342 4.320 -0.016 0.000 0.197 33 K C 0.185 176.156 176.600 -1.049 0.000 1.041 33 K CA 1.026 56.646 56.287 -1.112 0.000 0.970 33 K CB -0.415 31.332 32.500 -1.254 0.000 0.773 33 K HN 0.399 nan 8.250 nan 0.000 0.479 34 F N -0.424 119.379 119.950 -0.244 0.000 2.688 34 F HA 0.336 4.854 4.527 -0.014 0.000 0.310 34 F C 1.260 177.020 175.800 -0.066 0.000 1.098 34 F CA -0.246 57.672 58.000 -0.136 0.000 1.228 34 F CB 0.794 39.708 39.000 -0.143 0.000 1.042 34 F HN -0.019 nan 8.300 nan 0.000 0.557 35 E N -1.374 118.842 120.200 0.026 0.000 2.474 35 E HA 0.252 4.592 4.350 -0.016 0.000 0.215 35 E C 0.890 177.508 176.600 0.031 0.000 0.867 35 E CA 0.424 56.864 56.400 0.068 0.000 1.135 35 E CB 0.816 30.595 29.700 0.130 0.000 1.147 35 E HN 0.042 nan 8.360 nan 0.000 0.534 36 S N 0.749 116.434 115.700 -0.025 0.000 2.998 36 S HA 0.047 4.508 4.470 -0.016 0.000 0.256 36 S C -0.053 174.539 174.600 -0.014 0.000 0.970 36 S CA -0.223 57.976 58.200 -0.001 0.000 1.238 36 S CB 0.217 63.435 63.200 0.030 0.000 1.170 36 S HN 0.186 nan 8.310 nan 0.000 0.663 37 N N 1.434 120.074 118.700 -0.101 0.000 2.727 37 N HA -0.229 4.502 4.740 -0.016 0.000 0.251 37 N C -0.355 175.195 175.510 0.066 0.000 1.040 37 N CA 0.623 53.615 53.050 -0.096 0.000 0.712 37 N CB -2.205 36.288 38.487 0.010 0.000 0.912 37 N HN 0.343 nan 8.380 nan 0.000 0.545 38 F N -3.597 116.345 119.950 -0.013 0.000 3.069 38 F HA -0.318 4.201 4.527 -0.014 0.000 0.285 38 F C 0.842 176.708 175.800 0.109 0.000 0.827 38 F CA 1.191 59.211 58.000 0.033 0.000 1.108 38 F CB -1.782 37.264 39.000 0.076 0.000 1.252 38 F HN 0.548 nan 8.300 nan 0.000 0.483 39 N N -0.165 118.655 118.700 0.201 0.000 2.314 39 N HA 0.489 5.219 4.740 -0.016 0.000 0.304 39 N C 0.833 176.430 175.510 0.144 0.000 1.073 39 N CA 0.213 53.378 53.050 0.192 0.000 0.822 39 N CB 1.462 40.031 38.487 0.136 0.000 1.280 39 N HN 0.051 nan 8.380 nan 0.000 0.489 40 T N -0.123 114.537 114.554 0.177 0.000 3.051 40 T HA 0.040 4.380 4.350 -0.016 0.000 0.255 40 T C 0.952 175.720 174.700 0.114 0.000 1.085 40 T CA 0.695 62.879 62.100 0.140 0.000 1.109 40 T CB -0.047 68.936 68.868 0.191 0.000 0.921 40 T HN 0.549 nan 8.240 nan 0.000 0.488 41 Q N 0.984 120.848 119.800 0.107 0.000 2.320 41 Q HA 0.451 4.782 4.340 -0.016 0.000 0.201 41 Q C 0.415 176.457 176.000 0.070 0.000 0.910 41 Q CA -0.281 55.574 55.803 0.087 0.000 0.946 41 Q CB 0.280 29.063 28.738 0.074 0.000 1.062 41 Q HN 0.600 nan 8.270 nan 0.000 0.503 42 A N 1.662 124.523 122.820 0.068 0.000 2.279 42 A HA 0.400 4.710 4.320 -0.016 0.000 0.306 42 A C 0.004 177.609 177.584 0.036 0.000 1.300 42 A CA -0.324 51.740 52.037 0.046 0.000 0.925 42 A CB 0.146 19.173 19.000 0.045 0.000 1.152 42 A HN 0.146 nan 8.150 nan 0.000 0.544 43 T N 0.551 115.103 114.554 -0.005 0.000 2.848 43 T HA 0.638 4.978 4.350 -0.016 0.000 0.285 43 T C -0.970 173.654 174.700 -0.127 0.000 0.995 43 T CA -0.979 61.072 62.100 -0.081 0.000 0.970 43 T CB 1.211 69.973 68.868 -0.177 0.000 0.976 43 T HN 0.433 nan 8.240 nan 0.000 0.441 44 N N 2.218 120.842 118.700 -0.127 0.000 2.410 44 N HA 0.301 5.031 4.740 -0.016 0.000 0.287 44 N C -0.912 174.536 175.510 -0.103 0.000 1.044 44 N CA -0.715 52.280 53.050 -0.093 0.000 0.881 44 N CB 2.784 41.252 38.487 -0.032 0.000 1.405 44 N HN 0.674 nan 8.380 nan 0.000 0.490 45 R N 2.433 122.873 120.500 -0.100 0.000 2.288 45 R HA 0.139 4.469 4.340 -0.016 0.000 0.330 45 R C -0.151 176.129 176.300 -0.033 0.000 1.069 45 R CA -0.298 55.756 56.100 -0.077 0.000 0.941 45 R CB 0.081 30.341 30.300 -0.067 0.000 0.998 45 R HN 0.443 nan 8.270 nan 0.000 0.452 46 N N 1.844 120.535 118.700 -0.015 0.000 2.354 46 N HA -0.022 4.708 4.740 -0.016 0.000 0.246 46 N C 0.778 176.291 175.510 0.004 0.000 1.285 46 N CA 0.106 53.158 53.050 0.004 0.000 0.925 46 N CB 0.704 39.204 38.487 0.022 0.000 1.174 46 N HN 0.497 nan 8.380 nan 0.000 0.478 47 T N 0.191 114.750 114.554 0.009 0.000 2.803 47 T HA -0.175 4.165 4.350 -0.016 0.000 0.269 47 T C 0.925 175.630 174.700 0.008 0.000 1.052 47 T CA 1.557 63.661 62.100 0.007 0.000 1.136 47 T CB -0.371 68.503 68.868 0.010 0.000 0.864 47 T HN 0.638 nan 8.240 nan 0.000 0.467 48 D N 0.762 121.170 120.400 0.014 0.000 2.384 48 D HA 0.091 4.721 4.640 -0.016 0.000 0.222 48 D C 1.648 177.952 176.300 0.007 0.000 0.976 48 D CA 0.905 54.914 54.000 0.015 0.000 0.915 48 D CB -0.921 39.898 40.800 0.032 0.000 0.896 48 D HN 0.459 nan 8.370 nan 0.000 0.523 49 G N -0.076 108.727 108.800 0.004 0.000 2.212 49 G HA2 -0.316 3.634 3.960 -0.016 0.000 0.266 49 G HA3 -0.316 3.634 3.960 -0.016 0.000 0.266 49 G C 0.418 175.322 174.900 0.006 0.000 0.978 49 G CA 0.586 45.685 45.100 -0.000 0.000 0.632 49 G HN 0.974 nan 8.290 nan 0.000 0.537 50 S N 0.938 116.648 115.700 0.018 0.000 2.400 50 S HA 0.578 5.038 4.470 -0.016 0.000 0.295 50 S C 0.269 174.891 174.600 0.037 0.000 1.113 50 S CA 0.435 58.662 58.200 0.045 0.000 1.064 50 S CB 1.359 64.595 63.200 0.061 0.000 0.990 50 S HN 0.447 nan 8.310 nan 0.000 0.502 51 T N 4.515 119.073 114.554 0.007 0.000 2.901 51 T HA 0.151 4.491 4.350 -0.016 0.000 0.301 51 T C 0.015 174.592 174.700 -0.205 0.000 1.012 51 T CA -0.029 61.976 62.100 -0.158 0.000 1.135 51 T CB 0.254 68.928 68.868 -0.323 0.000 0.936 51 T HN 0.630 nan 8.240 nan 0.000 0.539 52 D N 1.556 121.838 120.400 -0.197 0.000 2.283 52 D HA 0.372 5.002 4.640 -0.016 0.000 0.248 52 D C -0.573 175.581 176.300 -0.242 0.000 1.072 52 D CA 0.122 54.089 54.000 -0.054 0.000 0.929 52 D CB 0.801 41.604 40.800 0.005 0.000 1.182 52 D HN 0.433 nan 8.370 nan 0.000 0.433 53 Y N -0.604 119.733 120.300 0.061 0.000 2.545 53 Y HA 0.503 5.043 4.550 -0.018 0.000 0.348 53 Y C 0.963 176.897 175.900 0.057 0.000 1.002 53 Y CA -0.562 57.571 58.100 0.056 0.000 1.039 53 Y CB 2.081 40.574 38.460 0.055 0.000 1.271 53 Y HN 0.633 nan 8.280 nan 0.000 0.467 54 G N 1.137 110.061 108.800 0.207 0.000 2.855 54 G HA2 -0.270 3.681 3.960 -0.016 0.000 0.352 54 G HA3 -0.270 3.681 3.960 -0.016 0.000 0.352 54 G C 0.277 175.237 174.900 0.099 0.000 1.415 54 G CA -0.041 45.141 45.100 0.137 0.000 0.871 54 G HN 0.812 nan 8.290 nan 0.000 0.543 55 I N 0.244 120.854 120.570 0.066 0.000 2.361 55 I HA 0.003 4.163 4.170 -0.016 0.000 0.251 55 I C 2.577 178.731 176.117 0.063 0.000 1.133 55 I CA 1.656 62.977 61.300 0.035 0.000 1.413 55 I CB -0.340 37.648 38.000 -0.020 0.000 1.073 55 I HN 0.491 nan 8.210 nan 0.000 0.424 56 L N 0.099 121.382 121.223 0.100 0.000 2.275 56 L HA -0.092 4.238 4.340 -0.016 0.000 0.215 56 L C 0.541 177.585 176.870 0.289 0.000 1.119 56 L CA 0.356 55.326 54.840 0.217 0.000 0.790 56 L CB -0.449 41.741 42.059 0.219 0.000 0.919 56 L HN 0.305 nan 8.230 nan 0.000 0.443 57 Q N 0.451 120.361 119.800 0.183 0.000 2.456 57 Q HA -0.165 4.165 4.340 -0.016 0.000 0.325 57 Q C -0.490 175.588 176.000 0.131 0.000 1.453 57 Q CA 0.866 56.758 55.803 0.150 0.000 0.848 57 Q CB -1.940 26.884 28.738 0.144 0.000 1.123 57 Q HN 0.468 nan 8.270 nan 0.000 0.374 58 I N 1.871 122.542 120.570 0.168 0.000 2.325 58 I HA 0.094 4.254 4.170 -0.016 0.000 0.291 58 I C 1.258 177.550 176.117 0.291 0.000 1.019 58 I CA -0.220 61.168 61.300 0.147 0.000 1.302 58 I CB 0.684 38.754 38.000 0.116 0.000 1.401 58 I HN 0.302 nan 8.210 nan 0.000 0.485 59 N N 3.249 122.111 118.700 0.270 0.000 2.483 59 N HA 0.105 4.835 4.740 -0.016 0.000 0.269 59 N C 0.825 176.549 175.510 0.358 0.000 1.209 59 N CA -0.578 52.653 53.050 0.302 0.000 0.969 59 N CB 1.055 39.677 38.487 0.225 0.000 1.173 59 N HN 0.607 nan 8.380 nan 0.000 0.475 60 S N 0.358 116.265 115.700 0.344 0.000 2.515 60 S HA -0.130 4.330 4.470 -0.016 0.000 0.231 60 S C 1.782 176.444 174.600 0.103 0.000 0.987 60 S CA 0.077 58.433 58.200 0.260 0.000 0.936 60 S CB -0.297 63.085 63.200 0.303 0.000 0.766 60 S HN 0.724 nan 8.310 nan 0.000 0.528 61 R N -0.072 120.474 120.500 0.076 0.000 2.066 61 R HA -0.007 4.323 4.340 -0.016 0.000 0.232 61 R C 1.279 177.389 176.300 -0.317 0.000 1.131 61 R CA 1.652 57.677 56.100 -0.125 0.000 0.955 61 R CB -0.139 30.105 30.300 -0.093 0.000 0.851 61 R HN 0.571 nan 8.270 nan 0.000 0.432 62 W N -2.340 118.878 121.300 -0.137 0.000 2.901 62 W HA 0.229 4.879 4.660 -0.017 0.000 0.281 62 W C 1.074 177.184 176.519 -0.683 0.000 1.167 62 W CA -0.723 56.332 57.345 -0.483 0.000 1.506 62 W CB 0.122 29.151 29.460 -0.718 0.000 0.985 62 W HN 0.070 nan 8.180 nan 0.000 0.590 63 W N -0.646 120.757 121.300 0.172 0.000 3.127 63 W HA 0.177 4.827 4.660 -0.016 0.000 0.248 63 W C 1.118 177.653 176.519 0.027 0.000 1.058 63 W CA 0.445 57.845 57.345 0.093 0.000 1.783 63 W CB -0.658 28.843 29.460 0.069 0.000 1.030 63 W HN -0.356 nan 8.180 nan 0.000 0.653 64 c N -0.688 118.028 118.600 0.192 0.000 2.531 64 c HA 0.617 5.177 4.570 -0.016 0.000 0.369 64 c C -0.038 174.041 174.090 -0.018 0.000 1.258 64 c CA -1.218 55.139 56.329 0.047 0.000 1.876 64 c CB 0.520 42.997 42.510 -0.056 0.000 2.256 64 c HN 0.343 nan 8.230 nan 0.000 0.510 65 N N 0.972 119.642 118.700 -0.050 0.000 2.420 65 N HA 0.346 5.076 4.740 -0.016 0.000 0.249 65 N C 0.221 175.690 175.510 -0.069 0.000 1.033 65 N CA -0.071 52.950 53.050 -0.048 0.000 0.944 65 N CB 0.525 38.992 38.487 -0.034 0.000 1.113 65 N HN 0.846 nan 8.380 nan 0.000 0.502 66 D N 2.471 122.853 120.400 -0.031 0.000 2.415 66 D HA 0.139 4.769 4.640 -0.016 0.000 0.269 66 D C 1.278 177.593 176.300 0.024 0.000 1.099 66 D CA 0.671 54.676 54.000 0.009 0.000 0.865 66 D CB -0.237 40.621 40.800 0.098 0.000 1.359 66 D HN 0.667 nan 8.370 nan 0.000 0.506 67 G N 1.931 110.737 108.800 0.011 0.000 2.234 67 G HA2 -0.398 3.552 3.960 -0.016 0.000 0.260 67 G HA3 -0.398 3.552 3.960 -0.016 0.000 0.260 67 G C 1.158 176.062 174.900 0.007 0.000 0.987 67 G CA 0.510 45.612 45.100 0.003 0.000 0.625 67 G HN 0.616 nan 8.290 nan 0.000 0.532 68 R N 0.155 120.671 120.500 0.026 0.000 2.334 68 R HA 0.350 4.680 4.340 -0.016 0.000 0.220 68 R C -0.153 176.153 176.300 0.011 0.000 0.917 68 R CA 0.687 56.799 56.100 0.021 0.000 1.073 68 R CB -0.019 30.302 30.300 0.035 0.000 1.056 68 R HN 0.232 nan 8.270 nan 0.000 0.506 69 T N 3.439 117.994 114.554 0.002 0.000 2.821 69 T HA 0.352 4.692 4.350 -0.016 0.000 0.307 69 T C -2.498 172.168 174.700 -0.057 0.000 1.034 69 T CA -1.554 60.532 62.100 -0.025 0.000 0.953 69 T CB 1.847 70.705 68.868 -0.018 0.000 0.968 69 T HN 0.059 nan 8.240 nan 0.000 0.462 70 P HA 0.376 nan 4.420 nan 0.000 0.279 70 P C 1.008 178.234 177.300 -0.124 0.000 1.239 70 P CA 0.229 63.281 63.100 -0.080 0.000 0.789 70 P CB 0.647 32.306 31.700 -0.067 0.000 0.933 71 G N 1.391 110.117 108.800 -0.124 0.000 2.166 71 G HA2 -0.272 3.679 3.960 -0.016 0.000 0.260 71 G HA3 -0.272 3.679 3.960 -0.016 0.000 0.260 71 G C 0.471 175.232 174.900 -0.232 0.000 0.986 71 G CA 0.381 45.380 45.100 -0.167 0.000 0.683 71 G HN 0.767 nan 8.290 nan 0.000 0.527 72 S N -0.649 114.935 115.700 -0.193 0.000 2.531 72 S HA 0.430 4.891 4.470 -0.016 0.000 0.279 72 S C 1.860 176.348 174.600 -0.186 0.000 1.305 72 S CA 0.289 58.359 58.200 -0.218 0.000 1.058 72 S CB 0.649 63.770 63.200 -0.133 0.000 0.899 72 S HN 0.456 nan 8.310 nan 0.000 0.493 73 R N 3.048 123.412 120.500 -0.226 0.000 2.073 73 R HA 0.010 4.340 4.340 -0.016 0.000 0.229 73 R C 0.505 176.750 176.300 -0.092 0.000 1.120 73 R CA 0.810 56.817 56.100 -0.155 0.000 0.967 73 R CB -0.387 29.819 30.300 -0.156 0.000 0.862 73 R HN 0.850 nan 8.270 nan 0.000 0.436 74 N N 0.423 119.078 118.700 -0.075 0.000 2.727 74 N HA -0.168 4.563 4.740 -0.016 0.000 0.251 74 N C 0.084 175.608 175.510 0.023 0.000 1.040 74 N CA 0.241 53.286 53.050 -0.007 0.000 0.712 74 N CB -1.170 37.309 38.487 -0.013 0.000 0.912 74 N HN 0.252 nan 8.380 nan 0.000 0.545 75 L N -1.113 120.128 121.223 0.030 0.000 2.217 75 L HA -0.087 4.243 4.340 -0.016 0.000 0.211 75 L C 2.271 179.242 176.870 0.169 0.000 1.107 75 L CA 1.125 56.010 54.840 0.076 0.000 0.783 75 L CB -0.302 41.773 42.059 0.028 0.000 0.919 75 L HN 0.488 nan 8.230 nan 0.000 0.442 76 c N -0.275 118.468 118.600 0.239 0.000 2.435 76 c HA -0.020 4.541 4.570 -0.016 0.000 0.279 76 c C 1.216 175.369 174.090 0.105 0.000 1.321 76 c CA -0.157 56.294 56.329 0.203 0.000 1.752 76 c CB -1.084 41.555 42.510 0.215 0.000 1.959 76 c HN 0.656 nan 8.230 nan 0.000 0.500 77 N N 0.276 119.022 118.700 0.076 0.000 2.756 77 N HA -0.156 4.574 4.740 -0.016 0.000 0.248 77 N C -0.786 174.740 175.510 0.027 0.000 1.062 77 N CA 0.929 54.004 53.050 0.041 0.000 0.696 77 N CB -1.227 37.283 38.487 0.039 0.000 0.946 77 N HN 0.548 nan 8.380 nan 0.000 0.548 78 I N 0.130 120.712 120.570 0.020 0.000 2.752 78 I HA 0.302 4.462 4.170 -0.016 0.000 0.295 78 I C -2.242 173.858 176.117 -0.028 0.000 1.219 78 I CA -1.752 59.547 61.300 -0.001 0.000 1.030 78 I CB 2.879 40.880 38.000 0.001 0.000 1.259 78 I HN -0.219 nan 8.210 nan 0.000 0.423 79 P HA 0.065 nan 4.420 nan 0.000 0.267 79 P C 0.612 177.848 177.300 -0.106 0.000 1.205 79 P CA -0.092 62.972 63.100 -0.061 0.000 0.765 79 P CB 0.853 32.531 31.700 -0.036 0.000 0.828 80 c N 2.197 120.675 118.600 -0.204 0.000 2.413 80 c HA -0.130 4.430 4.570 -0.016 0.000 0.277 80 c C 2.840 176.788 174.090 -0.237 0.000 1.265 80 c CA 1.848 57.941 56.329 -0.392 0.000 1.752 80 c CB -1.815 40.128 42.510 -0.944 0.000 1.998 80 c HN 0.734 nan 8.230 nan 0.000 0.489 81 S N 0.974 116.606 115.700 -0.113 0.000 2.561 81 S HA 0.140 4.601 4.470 -0.016 0.000 0.225 81 S C 1.628 176.229 174.600 0.002 0.000 0.977 81 S CA 0.951 59.149 58.200 -0.004 0.000 0.926 81 S CB -0.288 62.929 63.200 0.028 0.000 0.769 81 S HN 0.591 nan 8.310 nan 0.000 0.533 82 A N 1.165 123.971 122.820 -0.022 0.000 2.167 82 A HA 0.358 4.668 4.320 -0.016 0.000 0.214 82 A C 2.022 179.604 177.584 -0.003 0.000 1.151 82 A CA 0.484 52.516 52.037 -0.008 0.000 0.735 82 A CB -0.493 18.498 19.000 -0.015 0.000 0.802 82 A HN 0.576 nan 8.150 nan 0.000 0.467 83 L N -1.096 120.124 121.223 -0.005 0.000 2.102 83 L HA -0.003 4.327 4.340 -0.016 0.000 0.202 83 L C 2.265 179.156 176.870 0.035 0.000 1.076 83 L CA 0.675 55.519 54.840 0.007 0.000 0.761 83 L CB -0.445 41.621 42.059 0.013 0.000 0.921 83 L HN 0.314 nan 8.230 nan 0.000 0.444 84 L N -0.535 120.726 121.223 0.063 0.000 2.201 84 L HA -0.078 4.252 4.340 -0.016 0.000 0.212 84 L C 1.678 178.595 176.870 0.078 0.000 1.105 84 L CA -0.024 54.867 54.840 0.086 0.000 0.775 84 L CB -0.437 41.688 42.059 0.110 0.000 0.913 84 L HN 0.209 nan 8.230 nan 0.000 0.440 85 S N -0.057 115.678 115.700 0.059 0.000 2.550 85 S HA -0.111 4.349 4.470 -0.016 0.000 0.285 85 S C 1.680 176.324 174.600 0.072 0.000 1.326 85 S CA 0.250 58.483 58.200 0.056 0.000 1.037 85 S CB 0.882 64.105 63.200 0.038 0.000 0.838 85 S HN 0.415 nan 8.310 nan 0.000 0.519 86 S N 1.827 117.567 115.700 0.067 0.000 2.402 86 S HA -0.176 4.284 4.470 -0.016 0.000 0.233 86 S C 0.465 175.122 174.600 0.095 0.000 1.030 86 S CA 1.410 59.657 58.200 0.077 0.000 1.003 86 S CB -0.540 62.684 63.200 0.039 0.000 0.813 86 S HN 0.844 nan 8.310 nan 0.000 0.477 87 D N 1.085 121.525 120.400 0.067 0.000 2.274 87 D HA 0.331 4.962 4.640 -0.016 0.000 0.239 87 D C 0.556 176.879 176.300 0.038 0.000 1.104 87 D CA -0.833 53.204 54.000 0.063 0.000 0.840 87 D CB 1.126 41.955 40.800 0.048 0.000 1.100 87 D HN 0.259 nan 8.370 nan 0.000 0.477 88 I N 1.250 121.829 120.570 0.016 0.000 3.941 88 I HA 0.173 4.334 4.170 -0.016 0.000 0.335 88 I C 1.272 177.281 176.117 -0.179 0.000 1.402 88 I CA -0.274 60.984 61.300 -0.070 0.000 1.112 88 I CB -1.121 36.820 38.000 -0.099 0.000 1.043 88 I HN 0.150 nan 8.210 nan 0.000 0.395 89 T N 1.414 115.913 114.554 -0.091 0.000 2.946 89 T HA -0.017 4.323 4.350 -0.016 0.000 0.271 89 T C 1.703 176.373 174.700 -0.050 0.000 1.104 89 T CA 1.832 63.913 62.100 -0.031 0.000 1.114 89 T CB 0.020 68.997 68.868 0.182 0.000 0.867 89 T HN 0.634 nan 8.240 nan 0.000 0.513 90 A N 0.027 122.811 122.820 -0.061 0.000 2.127 90 A HA 0.313 4.623 4.320 -0.016 0.000 0.204 90 A C 2.367 179.910 177.584 -0.068 0.000 1.243 90 A CA 0.340 52.353 52.037 -0.041 0.000 0.887 90 A CB -0.086 18.906 19.000 -0.013 0.000 0.933 90 A HN 0.344 nan 8.150 nan 0.000 0.479 91 S N 0.414 116.063 115.700 -0.085 0.000 2.400 91 S HA -0.143 4.317 4.470 -0.016 0.000 0.232 91 S C 1.715 176.256 174.600 -0.098 0.000 1.025 91 S CA 1.609 59.764 58.200 -0.074 0.000 0.993 91 S CB -0.333 62.828 63.200 -0.064 0.000 0.808 91 S HN 0.352 nan 8.310 nan 0.000 0.478 92 V N 2.446 122.266 119.914 -0.157 0.000 2.913 92 V HA -0.172 3.938 4.120 -0.016 0.000 0.260 92 V C 1.731 177.735 176.094 -0.149 0.000 1.098 92 V CA 1.363 63.552 62.300 -0.185 0.000 1.121 92 V CB -1.129 30.528 31.823 -0.276 0.000 0.714 92 V HN 0.492 nan 8.190 nan 0.000 0.487 93 N N -0.558 118.079 118.700 -0.106 0.000 2.120 93 N HA -0.203 4.527 4.740 -0.016 0.000 0.188 93 N C 1.893 177.370 175.510 -0.055 0.000 1.024 93 N CA 1.648 54.651 53.050 -0.077 0.000 0.852 93 N CB -0.348 38.115 38.487 -0.040 0.000 1.003 93 N HN 0.494 nan 8.380 nan 0.000 0.424 94 c N 0.530 119.099 118.600 -0.051 0.000 2.450 94 c HA 0.173 4.733 4.570 -0.016 0.000 0.279 94 c C 2.739 176.762 174.090 -0.111 0.000 1.335 94 c CA 0.711 57.003 56.329 -0.063 0.000 1.749 94 c CB -1.215 41.262 42.510 -0.055 0.000 1.963 94 c HN 0.473 nan 8.230 nan 0.000 0.501 95 A N 0.083 122.861 122.820 -0.069 0.000 1.898 95 A HA -0.117 4.193 4.320 -0.016 0.000 0.216 95 A C 2.186 179.789 177.584 0.032 0.000 1.181 95 A CA 1.374 53.422 52.037 0.019 0.000 0.620 95 A CB -0.552 18.446 19.000 -0.004 0.000 0.819 95 A HN 0.706 nan 8.150 nan 0.000 0.442 96 K N -0.588 119.776 120.400 -0.060 0.000 2.574 96 K HA -0.026 4.284 4.320 -0.016 0.000 0.193 96 K C 1.212 177.887 176.600 0.124 0.000 1.035 96 K CA 0.948 57.207 56.287 -0.046 0.000 0.982 96 K CB 0.011 32.340 32.500 -0.284 0.000 0.795 96 K HN 0.443 nan 8.250 nan 0.000 0.491 97 K N -0.377 120.066 120.400 0.071 0.000 2.436 97 K HA 0.197 4.508 4.320 -0.016 0.000 0.198 97 K C 1.620 178.261 176.600 0.069 0.000 1.174 97 K CA -0.033 56.309 56.287 0.092 0.000 0.951 97 K CB 0.427 32.971 32.500 0.073 0.000 1.040 97 K HN -0.037 nan 8.250 nan 0.000 0.536 98 I N 1.126 121.679 120.570 -0.028 0.000 2.335 98 I HA -0.272 3.888 4.170 -0.016 0.000 0.251 98 I C 1.915 178.079 176.117 0.078 0.000 1.129 98 I CA 1.154 62.364 61.300 -0.149 0.000 1.402 98 I CB -0.097 37.712 38.000 -0.318 0.000 1.069 98 I HN -0.066 nan 8.210 nan 0.000 0.424 99 V N -0.521 119.517 119.914 0.206 0.000 2.649 99 V HA -0.186 3.924 4.120 -0.016 0.000 0.248 99 V C 2.458 178.629 176.094 0.128 0.000 1.054 99 V CA 1.716 64.163 62.300 0.246 0.000 1.073 99 V CB 0.006 32.061 31.823 0.386 0.000 0.699 99 V HN 0.470 nan 8.190 nan 0.000 0.463 100 S N 0.383 116.146 115.700 0.105 0.000 2.465 100 S HA -0.269 4.191 4.470 -0.016 0.000 0.241 100 S C 1.825 176.457 174.600 0.054 0.000 1.000 100 S CA 1.657 59.888 58.200 0.052 0.000 0.964 100 S CB -0.579 62.662 63.200 0.068 0.000 0.763 100 S HN 0.692 nan 8.310 nan 0.000 0.512 101 D N 0.701 121.152 120.400 0.085 0.000 2.271 101 D HA -0.053 4.577 4.640 -0.016 0.000 0.207 101 D C 1.485 177.813 176.300 0.047 0.000 0.983 101 D CA 1.585 55.635 54.000 0.083 0.000 0.878 101 D CB -0.739 40.130 40.800 0.116 0.000 0.920 101 D HN 0.651 nan 8.370 nan 0.000 0.479 102 G N -0.385 108.439 108.800 0.040 0.000 2.175 102 G HA2 -0.290 3.661 3.960 -0.016 0.000 0.244 102 G HA3 -0.290 3.661 3.960 -0.016 0.000 0.244 102 G C 1.168 176.094 174.900 0.042 0.000 0.982 102 G CA 0.421 45.535 45.100 0.024 0.000 0.641 102 G HN 0.360 nan 8.290 nan 0.000 0.527 103 N N 0.682 119.419 118.700 0.063 0.000 2.368 103 N HA 0.261 4.991 4.740 -0.016 0.000 0.178 103 N C 2.051 177.642 175.510 0.135 0.000 1.076 103 N CA 1.842 54.939 53.050 0.077 0.000 0.889 103 N CB 0.064 38.578 38.487 0.046 0.000 1.040 103 N HN 1.257 nan 8.380 nan 0.000 0.463 104 G N 2.178 111.081 108.800 0.171 0.000 2.665 104 G HA2 -0.399 3.551 3.960 -0.016 0.000 0.326 104 G HA3 -0.399 3.551 3.960 -0.016 0.000 0.326 104 G C 0.970 176.055 174.900 0.308 0.000 1.231 104 G CA 0.898 46.188 45.100 0.316 0.000 0.992 104 G HN 0.294 nan 8.290 nan 0.000 0.549 105 M N 1.527 121.171 119.600 0.072 0.000 2.557 105 M HA 0.023 4.494 4.480 -0.016 0.000 0.259 105 M C 2.218 178.626 176.300 0.180 0.000 1.086 105 M CA 0.903 56.103 55.300 -0.167 0.000 1.096 105 M CB -0.335 31.386 32.600 -1.464 0.000 1.424 105 M HN 0.452 nan 8.290 nan 0.000 0.488 106 N N 1.176 119.973 118.700 0.161 0.000 2.192 106 N HA -0.159 4.571 4.740 -0.016 0.000 0.188 106 N C 1.703 177.268 175.510 0.092 0.000 1.013 106 N CA 1.699 54.841 53.050 0.152 0.000 0.863 106 N CB -0.199 38.342 38.487 0.090 0.000 0.990 106 N HN 0.405 nan 8.380 nan 0.000 0.430 107 A N 0.692 123.506 122.820 -0.009 0.000 1.978 107 A HA -0.120 4.190 4.320 -0.016 0.000 0.220 107 A C 0.826 178.243 177.584 -0.278 0.000 1.170 107 A CA 0.679 52.556 52.037 -0.266 0.000 0.636 107 A CB -0.346 18.260 19.000 -0.655 0.000 0.810 107 A HN 0.295 nan 8.150 nan 0.000 0.448 108 W N -0.952 120.356 121.300 0.014 0.000 2.316 108 W HA 0.373 5.023 4.660 -0.017 0.000 0.311 108 W C 1.041 177.604 176.519 0.073 0.000 1.217 108 W CA -0.455 56.911 57.345 0.035 0.000 1.199 108 W CB 1.405 30.873 29.460 0.013 0.000 1.202 108 W HN 0.006 nan 8.180 nan 0.000 0.528 109 V N 3.948 124.001 119.914 0.232 0.000 2.878 109 V HA -0.135 3.975 4.120 -0.016 0.000 0.250 109 V C 1.832 177.994 176.094 0.113 0.000 1.075 109 V CA 2.225 64.610 62.300 0.141 0.000 1.096 109 V CB -0.098 31.773 31.823 0.080 0.000 0.724 109 V HN 0.664 nan 8.190 nan 0.000 0.467 110 A N -0.801 122.106 122.820 0.145 0.000 1.872 110 A HA -0.223 4.088 4.320 -0.016 0.000 0.214 110 A C 1.937 179.502 177.584 -0.032 0.000 1.187 110 A CA 1.692 53.749 52.037 0.035 0.000 0.614 110 A CB -1.079 17.977 19.000 0.093 0.000 0.826 110 A HN 0.807 nan 8.150 nan 0.000 0.442 111 W N 0.888 122.121 121.300 -0.112 0.000 2.350 111 W HA -0.168 4.482 4.660 -0.017 0.000 0.289 111 W C 2.216 178.628 176.519 -0.179 0.000 1.215 111 W CA 1.811 59.033 57.345 -0.205 0.000 1.236 111 W CB -0.057 29.250 29.460 -0.256 0.000 1.130 111 W HN 0.309 nan 8.180 nan 0.000 0.541 112 R N 0.003 120.468 120.500 -0.058 0.000 2.189 112 R HA -0.095 4.236 4.340 -0.016 0.000 0.218 112 R C 1.302 177.408 176.300 -0.323 0.000 1.074 112 R CA 1.656 57.611 56.100 -0.242 0.000 0.991 112 R CB -0.224 30.114 30.300 0.064 0.000 0.883 112 R HN 0.159 nan 8.270 nan 0.000 0.457 113 N N -0.515 118.025 118.700 -0.267 0.000 2.612 113 N HA 0.070 4.800 4.740 -0.016 0.000 0.224 113 N C 1.286 176.606 175.510 -0.316 0.000 1.051 113 N CA 0.526 53.427 53.050 -0.248 0.000 0.889 113 N CB 0.121 38.514 38.487 -0.157 0.000 1.449 113 N HN 0.080 nan 8.380 nan 0.000 0.442 114 R N -0.351 119.917 120.500 -0.387 0.000 2.173 114 R HA 0.255 4.585 4.340 -0.016 0.000 0.208 114 R C 1.001 176.973 176.300 -0.548 0.000 1.035 114 R CA 0.556 56.342 56.100 -0.523 0.000 1.004 114 R CB 0.169 29.965 30.300 -0.841 0.000 0.917 114 R HN 0.157 nan 8.270 nan 0.000 0.462 115 c N 0.198 118.461 118.600 -0.562 0.000 3.070 115 c HA 0.205 4.765 4.570 -0.016 0.000 0.280 115 c C 0.794 174.456 174.090 -0.713 0.000 1.264 115 c CA -0.639 55.356 56.329 -0.555 0.000 1.690 115 c CB -0.273 41.979 42.510 -0.430 0.000 2.049 115 c HN 0.217 nan 8.230 nan 0.000 0.636 116 K N 0.886 120.785 120.400 -0.835 0.000 2.276 116 K HA 0.433 4.743 4.320 -0.016 0.000 0.283 116 K C 1.032 177.373 176.600 -0.431 0.000 1.044 116 K CA 0.841 56.627 56.287 -0.834 0.000 0.944 116 K CB 0.296 32.255 32.500 -0.902 0.000 1.012 116 K HN 0.357 nan 8.250 nan 0.000 0.472 117 G N 2.392 111.009 108.800 -0.304 0.000 2.143 117 G HA2 -0.284 3.667 3.960 -0.016 0.000 0.248 117 G HA3 -0.284 3.667 3.960 -0.016 0.000 0.248 117 G C 0.149 174.977 174.900 -0.120 0.000 0.991 117 G CA 0.691 45.688 45.100 -0.173 0.000 0.689 117 G HN 0.801 nan 8.290 nan 0.000 0.522 118 T N -3.006 111.474 114.554 -0.123 0.000 2.884 118 T HA 0.573 4.913 4.350 -0.016 0.000 0.277 118 T C 0.075 174.800 174.700 0.041 0.000 0.976 118 T CA 0.183 62.265 62.100 -0.030 0.000 0.956 118 T CB 2.016 70.869 68.868 -0.025 0.000 1.113 118 T HN 0.024 nan 8.240 nan 0.000 0.554 119 D N 1.158 121.636 120.400 0.129 0.000 2.896 119 D HA 0.137 4.767 4.640 -0.016 0.000 0.240 119 D C 1.764 178.225 176.300 0.267 0.000 1.193 119 D CA -0.471 53.616 54.000 0.145 0.000 0.983 119 D CB -0.411 40.453 40.800 0.107 0.000 1.074 119 D HN 0.492 nan 8.370 nan 0.000 0.496 120 V N 0.839 120.881 119.914 0.213 0.000 2.324 120 V HA -0.271 3.839 4.120 -0.016 0.000 0.250 120 V C 1.997 178.264 176.094 0.288 0.000 1.060 120 V CA 1.871 64.314 62.300 0.238 0.000 1.042 120 V CB -0.877 30.995 31.823 0.082 0.000 0.650 120 V HN 0.475 nan 8.190 nan 0.000 0.450 121 Q N 1.679 121.593 119.800 0.189 0.000 2.482 121 Q HA 0.193 4.524 4.340 -0.016 0.000 0.209 121 Q C 1.687 177.783 176.000 0.160 0.000 0.961 121 Q CA 1.453 57.355 55.803 0.164 0.000 0.945 121 Q CB -0.467 28.337 28.738 0.109 0.000 1.012 121 Q HN 0.768 nan 8.270 nan 0.000 0.515 122 A N -0.602 122.326 122.820 0.180 0.000 2.337 122 A HA 0.206 4.516 4.320 -0.016 0.000 0.227 122 A C 0.479 178.029 177.584 -0.056 0.000 1.259 122 A CA -0.436 51.630 52.037 0.048 0.000 0.870 122 A CB -0.549 18.446 19.000 -0.008 0.000 0.927 122 A HN 0.426 nan 8.150 nan 0.000 0.497 123 W N -0.982 120.357 121.300 0.066 0.000 2.871 123 W HA 0.285 4.934 4.660 -0.018 0.000 0.340 123 W C 1.289 177.860 176.519 0.086 0.000 1.058 123 W CA -0.041 57.354 57.345 0.084 0.000 1.633 123 W CB 0.293 29.809 29.460 0.094 0.000 1.067 123 W HN 0.399 nan 8.180 nan 0.000 0.554 124 I N -2.522 118.193 120.570 0.243 0.000 4.227 124 I HA 0.370 4.530 4.170 -0.016 0.000 0.334 124 I C 1.132 177.313 176.117 0.106 0.000 1.341 124 I CA -0.413 60.990 61.300 0.172 0.000 1.123 124 I CB -0.163 37.935 38.000 0.164 0.000 1.097 124 I HN -0.325 nan 8.210 nan 0.000 0.399 125 R N 2.214 122.762 120.500 0.081 0.000 2.594 125 R HA 0.352 4.682 4.340 -0.016 0.000 0.272 125 R C 1.134 177.448 176.300 0.025 0.000 1.074 125 R CA 1.183 57.308 56.100 0.041 0.000 1.105 125 R CB 0.515 30.825 30.300 0.016 0.000 1.008 125 R HN 0.482 nan 8.270 nan 0.000 0.472 126 G N 1.778 110.589 108.800 0.018 0.000 2.153 126 G HA2 -0.278 3.672 3.960 -0.016 0.000 0.252 126 G HA3 -0.278 3.672 3.960 -0.016 0.000 0.252 126 G C -0.343 174.567 174.900 0.017 0.000 0.994 126 G CA 0.225 45.331 45.100 0.009 0.000 0.698 126 G HN 0.627 nan 8.290 nan 0.000 0.521 127 c N -0.980 117.638 118.600 0.031 0.000 2.779 127 c HA 0.833 5.393 4.570 -0.016 0.000 0.314 127 c C 0.567 174.678 174.090 0.034 0.000 1.231 127 c CA -1.124 55.226 56.329 0.035 0.000 1.652 127 c CB 1.956 44.497 42.510 0.052 0.000 2.198 127 c HN 0.638 nan 8.230 nan 0.000 0.483 128 R N 1.703 122.221 120.500 0.030 0.000 2.265 128 R HA 0.802 5.132 4.340 -0.016 0.000 0.328 128 R C -1.357 174.961 176.300 0.030 0.000 0.969 128 R CA -0.157 55.959 56.100 0.027 0.000 0.832 128 R CB 0.253 30.565 30.300 0.019 0.000 1.139 128 R HN 0.765 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.241 121.223 0.031 0.000 2.949 129 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 129 L CA 0.000 54.858 54.840 0.030 0.000 0.813 129 L CB 0.000 42.083 42.059 0.039 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502