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 1cbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFAGTWKMR SSENFDELLK ALGVNAMLRK VAVAAASKPH VEIRQDGDQF DATA SEQUENCE YIKTSTTVRT TEINFKVGEG FEEETVDGRK CRSLPTWENE NKIHCTQTLL DATA SEQUENCE EGDGPKTYWT RELANDELIL TFGADDVVCT RIYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.344 177.300 0.074 0.000 1.155 1 P CA 0.000 63.131 63.100 0.051 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 N N -1.219 117.554 118.700 0.122 0.000 2.938 2 N HA 0.331 nan 4.740 nan 0.000 0.335 2 N C 0.439 176.117 175.510 0.280 0.000 1.358 2 N CA -1.072 52.107 53.050 0.215 0.000 0.812 2 N CB 0.573 39.195 38.487 0.224 0.000 1.233 2 N HN -0.251 8.203 8.380 0.122 0.000 0.593 3 F N -1.580 118.540 119.950 0.284 0.000 2.661 3 F HA -0.036 nan 4.527 nan 0.000 0.298 3 F C -0.276 175.774 175.800 0.416 0.000 1.137 3 F CA 0.959 59.178 58.000 0.364 0.000 1.454 3 F CB -0.176 39.108 39.000 0.474 0.000 1.103 3 F HN 0.297 9.480 8.300 0.866 -0.364 0.577 4 A N -1.834 121.231 122.820 0.408 0.000 2.498 4 A HA 0.004 nan 4.320 nan 0.000 0.239 4 A C -0.571 177.160 177.584 0.245 0.000 1.068 4 A CA 1.013 53.206 52.037 0.261 0.000 0.766 4 A CB 0.042 19.105 19.000 0.105 0.000 1.003 4 A HN -0.538 7.991 8.150 0.333 -0.179 0.497 5 G N 0.156 109.056 108.800 0.167 0.000 2.359 5 G HA2 -0.214 nan 3.960 nan 0.000 0.303 5 G HA3 -0.214 nan 3.960 nan 0.000 0.303 5 G C -2.876 171.945 174.900 -0.131 0.000 1.293 5 G CA -0.601 44.459 45.100 -0.066 0.000 0.964 5 G HN 0.138 8.440 8.290 0.192 0.103 0.531 6 T N 1.467 115.830 114.554 -0.318 0.000 2.767 6 T HA 0.656 nan 4.350 nan 0.000 0.288 6 T C -0.876 173.565 174.700 -0.431 0.000 0.963 6 T CA 0.386 62.362 62.100 -0.207 0.000 1.019 6 T CB 0.415 69.204 68.868 -0.132 0.000 0.923 6 T HN -0.047 7.977 8.240 -0.360 0.000 0.468 7 W N 5.507 126.822 121.300 0.026 0.000 2.702 7 W HA 0.542 nan 4.660 nan 0.000 0.331 7 W C -1.863 174.756 176.519 0.167 0.000 1.049 7 W CA -1.672 55.721 57.345 0.079 0.000 1.230 7 W CB 3.023 32.491 29.460 0.013 0.000 1.408 7 W HN 1.158 9.374 8.180 0.246 0.111 0.492 8 K N 1.477 122.107 120.400 0.384 0.000 2.259 8 K HA 0.596 nan 4.320 nan 0.000 0.252 8 K C -1.942 174.782 176.600 0.207 0.000 0.936 8 K CA -2.133 54.269 56.287 0.192 0.000 0.810 8 K CB 4.222 36.677 32.500 -0.074 0.000 1.143 8 K HN 0.905 9.380 8.250 0.375 0.000 0.427 9 M N 5.639 125.230 119.600 -0.016 0.000 2.200 9 M HA 0.126 nan 4.480 nan 0.000 0.355 9 M C -0.840 175.340 176.300 -0.199 0.000 1.283 9 M CA 1.427 56.471 55.300 -0.427 0.000 1.124 9 M CB 1.081 33.370 32.600 -0.517 0.000 1.625 9 M HN 0.612 8.952 8.290 0.084 0.000 0.463 10 R N 6.958 127.339 120.500 -0.198 0.000 2.087 10 R HA 0.096 nan 4.340 nan 0.000 0.213 10 R C -0.449 175.793 176.300 -0.096 0.000 1.137 10 R CA 0.776 56.821 56.100 -0.092 0.000 1.022 10 R CB 1.472 31.748 30.300 -0.040 0.000 0.920 10 R HN 0.992 8.979 8.270 -0.289 0.110 0.451 11 S N -3.933 111.691 115.700 -0.127 0.000 2.537 11 S HA 0.204 nan 4.470 nan 0.000 0.270 11 S C -2.378 172.157 174.600 -0.108 0.000 1.142 11 S CA -0.707 57.438 58.200 -0.091 0.000 0.870 11 S CB 2.840 66.013 63.200 -0.045 0.000 1.112 11 S HN -0.557 7.652 8.310 -0.169 0.000 0.466 12 S N 0.654 116.310 115.700 -0.074 0.000 2.566 12 S HA 0.719 nan 4.470 nan 0.000 0.298 12 S C -1.161 173.449 174.600 0.017 0.000 1.083 12 S CA -0.670 57.500 58.200 -0.050 0.000 0.978 12 S CB 1.694 64.838 63.200 -0.094 0.000 1.073 12 S HN 0.123 8.401 8.310 -0.054 0.000 0.491 13 E N 3.849 124.088 120.200 0.065 0.000 2.321 13 E HA 0.148 nan 4.350 nan 0.000 0.278 13 E C -1.050 175.626 176.600 0.126 0.000 0.902 13 E CA 0.120 56.569 56.400 0.081 0.000 0.758 13 E CB 3.070 32.803 29.700 0.056 0.000 1.213 13 E HN 0.606 9.015 8.360 0.082 0.000 0.426 14 N N 4.258 123.025 118.700 0.112 0.000 2.753 14 N HA -0.327 nan 4.740 nan 0.000 0.251 14 N C -0.093 175.501 175.510 0.141 0.000 1.097 14 N CA 1.523 54.633 53.050 0.102 0.000 0.786 14 N CB -0.719 37.818 38.487 0.083 0.000 1.137 14 N HN 0.690 9.125 8.380 0.091 0.000 0.566 15 F N 0.400 120.363 119.950 0.022 0.000 2.102 15 F HA -0.322 nan 4.527 nan 0.000 0.298 15 F C 0.936 176.727 175.800 -0.015 0.000 1.105 15 F CA 3.078 61.084 58.000 0.010 0.000 1.239 15 F CB -0.111 38.896 39.000 0.012 0.000 0.991 15 F HN 0.250 8.679 8.300 0.292 0.046 0.474 16 D N -2.398 117.973 120.400 -0.048 0.000 2.123 16 D HA -0.368 nan 4.640 nan 0.000 0.196 16 D C 2.239 178.442 176.300 -0.162 0.000 0.992 16 D CA 4.521 58.431 54.000 -0.149 0.000 0.833 16 D CB -0.701 40.083 40.800 -0.026 0.000 0.954 16 D HN 0.176 8.621 8.370 0.125 0.000 0.455 17 E N 0.226 120.376 120.200 -0.083 0.000 2.058 17 E HA -0.270 nan 4.350 nan 0.000 0.194 17 E C 2.034 178.572 176.600 -0.103 0.000 0.997 17 E CA 2.460 58.820 56.400 -0.067 0.000 0.801 17 E CB -0.440 29.248 29.700 -0.019 0.000 0.746 17 E HN -0.158 8.182 8.360 -0.033 0.000 0.450 18 L N 0.165 121.312 121.223 -0.127 0.000 1.989 18 L HA -0.352 nan 4.340 nan 0.000 0.211 18 L C 1.767 178.503 176.870 -0.223 0.000 1.071 18 L CA 3.457 58.210 54.840 -0.145 0.000 0.749 18 L CB -0.192 41.787 42.059 -0.134 0.000 0.890 18 L HN -0.224 7.872 8.230 -0.103 0.072 0.431 19 L N -2.950 118.052 121.223 -0.370 0.000 2.081 19 L HA -0.559 nan 4.340 nan 0.000 0.212 19 L C 2.064 178.813 176.870 -0.202 0.000 1.080 19 L CA 3.428 58.059 54.840 -0.347 0.000 0.754 19 L CB -0.943 40.842 42.059 -0.457 0.000 0.893 19 L HN -0.141 7.792 8.230 -0.494 0.000 0.433 20 K N -0.823 119.481 120.400 -0.160 0.000 2.097 20 K HA -0.309 nan 4.320 nan 0.000 0.205 20 K C 2.667 179.217 176.600 -0.084 0.000 1.050 20 K CA 3.169 59.394 56.287 -0.103 0.000 0.938 20 K CB -0.162 32.291 32.500 -0.078 0.000 0.718 20 K HN -0.288 7.744 8.250 -0.175 0.113 0.442 21 A N 0.935 123.705 122.820 -0.084 0.000 1.883 21 A HA -0.185 nan 4.320 nan 0.000 0.217 21 A C 1.708 179.253 177.584 -0.065 0.000 1.186 21 A CA 2.805 54.806 52.037 -0.061 0.000 0.624 21 A CB -0.437 18.532 19.000 -0.052 0.000 0.822 21 A HN -0.189 7.810 8.150 -0.099 0.091 0.444 22 L N -5.414 115.754 121.223 -0.091 0.000 2.650 22 L HA -0.041 nan 4.340 nan 0.000 0.235 22 L C 0.373 177.195 176.870 -0.080 0.000 1.149 22 L CA -0.984 53.803 54.840 -0.088 0.000 0.887 22 L CB -2.097 39.891 42.059 -0.118 0.000 1.021 22 L HN -0.218 7.870 8.230 -0.117 0.072 0.441 23 G N -2.013 106.742 108.800 -0.074 0.000 2.155 23 G HA2 -0.471 nan 3.960 nan 0.000 0.257 23 G HA3 -0.471 nan 3.960 nan 0.000 0.257 23 G C -0.232 174.628 174.900 -0.068 0.000 0.983 23 G CA 0.612 45.675 45.100 -0.062 0.000 0.676 23 G HN -0.192 7.824 8.290 -0.074 0.230 0.528 24 V N 2.164 122.025 119.914 -0.089 0.000 2.521 24 V HA -0.093 nan 4.120 nan 0.000 0.286 24 V C -0.235 175.816 176.094 -0.073 0.000 1.034 24 V CA 0.313 62.562 62.300 -0.086 0.000 1.045 24 V CB -0.387 31.367 31.823 -0.115 0.000 0.974 24 V HN -0.086 8.000 8.190 -0.108 0.039 0.480 25 N N 6.525 125.192 118.700 -0.055 0.000 2.482 25 N HA -0.106 nan 4.740 nan 0.000 0.260 25 N C 1.024 176.508 175.510 -0.044 0.000 1.236 25 N CA -0.094 52.930 53.050 -0.044 0.000 0.938 25 N CB 1.059 39.526 38.487 -0.033 0.000 1.128 25 N HN -0.162 8.188 8.380 -0.050 0.000 0.448 26 A N 2.560 125.358 122.820 -0.037 0.000 1.923 26 A HA -0.409 nan 4.320 nan 0.000 0.222 26 A C 2.074 179.642 177.584 -0.026 0.000 1.258 26 A CA 3.379 55.398 52.037 -0.031 0.000 0.670 26 A CB -0.488 18.498 19.000 -0.023 0.000 0.834 26 A HN 0.623 8.753 8.150 -0.034 0.000 0.470 27 M N -1.149 118.438 119.600 -0.022 0.000 2.064 27 M HA -0.336 nan 4.480 nan 0.000 0.260 27 M C 2.033 178.323 176.300 -0.017 0.000 1.073 27 M CA 3.414 58.704 55.300 -0.016 0.000 1.124 27 M CB -0.025 32.567 32.600 -0.013 0.000 1.326 27 M HN -0.617 7.748 8.290 -0.022 -0.089 0.410 28 L N -2.236 118.973 121.223 -0.023 0.000 2.127 28 L HA -0.482 nan 4.340 nan 0.000 0.211 28 L C 2.191 179.043 176.870 -0.031 0.000 1.089 28 L CA 2.834 57.659 54.840 -0.025 0.000 0.757 28 L CB -0.751 41.288 42.059 -0.032 0.000 0.899 28 L HN -0.510 7.959 8.230 -0.026 -0.254 0.434 29 R N -0.865 119.606 120.500 -0.047 0.000 2.070 29 R HA -0.420 nan 4.340 nan 0.000 0.233 29 R C 1.705 177.989 176.300 -0.027 0.000 1.137 29 R CA 3.950 60.008 56.100 -0.071 0.000 0.945 29 R CB -0.290 29.959 30.300 -0.086 0.000 0.845 29 R HN 0.357 8.579 8.270 -0.046 0.020 0.430 30 K N -0.411 119.982 120.400 -0.011 0.000 2.063 30 K HA -0.293 nan 4.320 nan 0.000 0.208 30 K C 2.452 179.068 176.600 0.027 0.000 1.048 30 K CA 3.510 59.804 56.287 0.012 0.000 0.928 30 K CB 0.006 32.509 32.500 0.004 0.000 0.713 30 K HN -0.445 7.722 8.250 -0.020 0.071 0.442 31 V N -5.180 114.745 119.914 0.017 0.000 2.427 31 V HA -0.202 nan 4.120 nan 0.000 0.248 31 V C 1.639 177.759 176.094 0.043 0.000 1.051 31 V CA 2.622 64.935 62.300 0.023 0.000 1.048 31 V CB -1.363 30.467 31.823 0.011 0.000 0.666 31 V HN -0.360 7.834 8.190 0.006 0.000 0.456 32 A N 0.263 123.114 122.820 0.051 0.000 1.873 32 A HA -0.283 nan 4.320 nan 0.000 0.215 32 A C 1.924 179.650 177.584 0.237 0.000 1.186 32 A CA 3.375 55.474 52.037 0.103 0.000 0.616 32 A CB -0.524 18.509 19.000 0.054 0.000 0.823 32 A HN -0.116 7.966 8.150 0.026 0.084 0.442 33 V N -1.948 118.120 119.914 0.257 0.000 2.407 33 V HA -0.431 nan 4.120 nan 0.000 0.248 33 V C 1.941 178.134 176.094 0.165 0.000 1.055 33 V CA 3.701 66.237 62.300 0.393 0.000 1.049 33 V CB -1.283 30.710 31.823 0.284 0.000 0.662 33 V HN 0.363 8.531 8.190 0.141 0.106 0.455 34 A N -1.465 121.414 122.820 0.098 0.000 1.841 34 A HA -0.269 nan 4.320 nan 0.000 0.214 34 A C 1.796 179.394 177.584 0.024 0.000 1.195 34 A CA 2.888 54.952 52.037 0.045 0.000 0.611 34 A CB -0.446 18.574 19.000 0.034 0.000 0.835 34 A HN -0.606 7.590 8.150 0.097 0.013 0.443 35 A N -2.772 120.066 122.820 0.030 0.000 2.125 35 A HA -0.223 nan 4.320 nan 0.000 0.219 35 A C 2.063 179.643 177.584 -0.006 0.000 1.156 35 A CA 2.294 54.338 52.037 0.013 0.000 0.671 35 A CB -0.765 18.246 19.000 0.019 0.000 0.794 35 A HN -0.149 8.028 8.150 0.046 0.000 0.459 36 A N -2.927 119.878 122.820 -0.026 0.000 2.119 36 A HA -0.090 nan 4.320 nan 0.000 0.216 36 A C 0.870 178.391 177.584 -0.105 0.000 1.152 36 A CA 2.153 54.124 52.037 -0.110 0.000 0.708 36 A CB -0.464 18.333 19.000 -0.338 0.000 0.805 36 A HN -0.525 7.580 8.150 0.008 0.050 0.460 37 S N -3.993 111.662 115.700 -0.074 0.000 2.528 37 S HA -0.037 nan 4.470 nan 0.000 0.219 37 S C 1.242 175.843 174.600 0.002 0.000 0.985 37 S CA 1.902 60.072 58.200 -0.050 0.000 0.914 37 S CB 0.326 63.497 63.200 -0.048 0.000 0.776 37 S HN -0.505 7.737 8.310 -0.055 0.035 0.526 38 K N 0.790 121.185 120.400 -0.008 0.000 2.167 38 K HA 0.116 nan 4.320 nan 0.000 0.203 38 K C -1.507 175.043 176.600 -0.083 0.000 1.052 38 K CA 0.632 56.904 56.287 -0.026 0.000 0.956 38 K CB -0.963 31.512 32.500 -0.042 0.000 0.735 38 K HN -0.746 7.447 8.250 -0.018 0.046 0.451 39 P HA 0.168 nan 4.420 nan 0.000 0.274 39 P C -1.515 175.884 177.300 0.165 0.000 1.246 39 P CA -0.156 62.920 63.100 -0.039 0.000 0.795 39 P CB 0.958 32.670 31.700 0.020 0.000 1.006 40 H N -2.196 116.936 119.070 0.103 0.000 2.538 40 H HA 0.493 nan 4.556 nan 0.000 0.353 40 H C -0.614 174.786 175.328 0.120 0.000 1.109 40 H CA -2.594 53.536 56.048 0.138 0.000 1.192 40 H CB 2.233 32.054 29.762 0.097 0.000 1.555 40 H HN 0.123 8.426 8.280 0.038 0.000 0.518 41 V N 3.121 123.196 119.914 0.270 0.000 2.532 41 V HA 0.386 nan 4.120 nan 0.000 0.295 41 V C -1.482 174.733 176.094 0.201 0.000 1.041 41 V CA -1.056 61.333 62.300 0.149 0.000 0.926 41 V CB 1.435 33.240 31.823 -0.030 0.000 0.992 41 V HN 0.584 8.974 8.190 0.333 0.000 0.457 42 E N 5.919 126.214 120.200 0.159 0.000 2.220 42 E HA 0.700 nan 4.350 nan 0.000 0.256 42 E C -1.443 175.264 176.600 0.177 0.000 0.881 42 E CA -1.476 55.024 56.400 0.167 0.000 0.766 42 E CB 2.907 32.679 29.700 0.121 0.000 1.187 42 E HN 0.568 8.889 8.360 0.113 0.107 0.419 43 I N 6.694 127.416 120.570 0.253 0.000 2.392 43 I HA 0.483 nan 4.170 nan 0.000 0.295 43 I C -1.607 174.608 176.117 0.164 0.000 0.985 43 I CA -0.920 60.524 61.300 0.240 0.000 1.221 43 I CB 1.936 40.158 38.000 0.370 0.000 1.366 43 I HN 1.010 9.417 8.210 0.327 0.000 0.467 44 R N 6.885 127.442 120.500 0.094 0.000 2.360 44 R HA 0.399 nan 4.340 nan 0.000 0.318 44 R C -2.429 173.759 176.300 -0.185 0.000 0.950 44 R CA -2.046 54.059 56.100 0.008 0.000 0.837 44 R CB 2.143 32.483 30.300 0.066 0.000 1.165 44 R HN 0.317 8.655 8.270 0.114 0.000 0.458 45 Q N 4.431 124.073 119.800 -0.262 0.000 2.333 45 Q HA 0.295 nan 4.340 nan 0.000 0.267 45 Q C -1.531 174.281 176.000 -0.313 0.000 1.012 45 Q CA -0.729 54.727 55.803 -0.579 0.000 0.824 45 Q CB 2.193 30.584 28.738 -0.577 0.000 1.290 45 Q HN 0.395 8.589 8.270 -0.127 0.000 0.449 46 D N 7.333 127.546 120.400 -0.312 0.000 2.330 46 D HA 0.247 nan 4.640 nan 0.000 0.249 46 D C -0.347 175.893 176.300 -0.099 0.000 1.306 46 D CA -0.385 53.526 54.000 -0.149 0.000 0.956 46 D CB 1.534 42.267 40.800 -0.111 0.000 1.261 46 D HN 0.782 8.782 8.370 -0.446 0.102 0.544 47 G N 6.399 115.168 108.800 -0.053 0.000 2.574 47 G HA2 -0.431 nan 3.960 nan 0.000 0.301 47 G HA3 -0.431 nan 3.960 nan 0.000 0.301 47 G C -0.380 174.601 174.900 0.134 0.000 1.166 47 G CA 1.264 46.380 45.100 0.026 0.000 0.971 47 G HN 0.384 8.638 8.290 -0.060 0.000 0.542 48 D N 4.951 125.467 120.400 0.192 0.000 2.350 48 D HA 0.131 nan 4.640 nan 0.000 0.213 48 D C 0.040 176.500 176.300 0.268 0.000 1.031 48 D CA 0.812 55.028 54.000 0.360 0.000 0.861 48 D CB 0.418 41.407 40.800 0.314 0.000 0.926 48 D HN 0.092 8.538 8.370 0.127 0.000 0.520 49 Q N -0.432 119.410 119.800 0.071 0.000 2.267 49 Q HA 0.478 nan 4.340 nan 0.000 0.255 49 Q C -1.067 174.789 176.000 -0.239 0.000 0.923 49 Q CA 0.331 56.114 55.803 -0.033 0.000 0.925 49 Q CB 1.219 29.930 28.738 -0.045 0.000 1.195 49 Q HN -0.208 7.936 8.270 0.029 0.144 0.417 50 F N 3.101 122.762 119.950 -0.482 0.000 2.563 50 F HA 0.598 nan 4.527 nan 0.000 0.316 50 F C -1.774 173.774 175.800 -0.420 0.000 1.076 50 F CA -1.157 56.499 58.000 -0.573 0.000 0.921 50 F CB 4.502 42.787 39.000 -1.192 0.000 1.209 50 F HN 0.629 8.759 8.300 -0.282 0.000 0.462 51 Y N 2.930 123.132 120.300 -0.164 0.000 2.317 51 Y HA 0.401 nan 4.550 nan 0.000 0.325 51 Y C -2.308 173.577 175.900 -0.025 0.000 1.066 51 Y CA -0.918 57.121 58.100 -0.102 0.000 1.203 51 Y CB 2.900 41.313 38.460 -0.078 0.000 1.127 51 Y HN 0.628 8.914 8.280 0.010 0.000 0.451 52 I N 7.392 127.807 120.570 -0.258 0.000 2.378 52 I HA 0.331 nan 4.170 nan 0.000 0.291 52 I C -1.629 174.388 176.117 -0.166 0.000 0.992 52 I CA -0.928 60.304 61.300 -0.113 0.000 1.154 52 I CB 2.111 40.071 38.000 -0.067 0.000 1.315 52 I HN 0.877 8.828 8.210 -0.433 0.000 0.448 53 K N 7.174 127.555 120.400 -0.032 0.000 2.339 53 K HA 0.478 nan 4.320 nan 0.000 0.264 53 K C -0.964 175.649 176.600 0.023 0.000 0.986 53 K CA -1.175 55.110 56.287 -0.004 0.000 0.866 53 K CB 1.739 34.283 32.500 0.075 0.000 1.103 53 K HN 0.667 8.831 8.250 0.036 0.108 0.441 54 T N 8.789 123.346 114.554 0.005 0.000 3.016 54 T HA 0.569 nan 4.350 nan 0.000 0.335 54 T C -0.671 174.044 174.700 0.026 0.000 1.176 54 T CA -0.309 61.807 62.100 0.025 0.000 0.987 54 T CB -0.743 68.129 68.868 0.006 0.000 1.073 54 T HN 0.801 9.030 8.240 -0.017 0.000 0.547 55 S N 7.109 122.833 115.700 0.041 0.000 2.786 55 S HA 0.889 nan 4.470 nan 0.000 0.307 55 S C -0.611 173.965 174.600 -0.039 0.000 1.121 55 S CA -2.083 56.126 58.200 0.015 0.000 0.975 55 S CB 2.459 65.680 63.200 0.035 0.000 1.220 55 S HN 0.308 8.661 8.310 0.073 0.000 0.550 56 T N -3.657 110.864 114.554 -0.056 0.000 2.630 56 T HA 0.237 nan 4.350 nan 0.000 0.225 56 T C -0.374 174.289 174.700 -0.062 0.000 0.897 56 T CA 0.227 62.259 62.100 -0.114 0.000 1.316 56 T CB 0.401 69.216 68.868 -0.089 0.000 1.743 56 T HN -0.011 8.214 8.240 -0.024 0.000 0.436 57 T N -4.898 109.628 114.554 -0.047 0.000 3.040 57 T HA 0.391 nan 4.350 nan 0.000 0.266 57 T C 0.395 175.089 174.700 -0.010 0.000 1.005 57 T CA -0.123 61.965 62.100 -0.020 0.000 0.906 57 T CB 0.286 69.143 68.868 -0.018 0.000 1.082 57 T HN -0.083 8.125 8.240 -0.053 0.000 0.531 58 V N -4.499 115.407 119.914 -0.012 0.000 3.509 58 V HA 0.435 nan 4.120 nan 0.000 0.286 58 V C -0.953 175.139 176.094 -0.003 0.000 1.618 58 V CA 0.402 62.699 62.300 -0.005 0.000 1.088 58 V CB 1.481 33.300 31.823 -0.006 0.000 0.909 58 V HN -0.209 7.969 8.190 -0.020 0.000 0.429 59 R N 0.015 120.511 120.500 -0.006 0.000 2.808 59 R HA 0.462 nan 4.340 nan 0.000 0.272 59 R C -2.842 173.459 176.300 0.002 0.000 0.995 59 R CA -0.505 55.594 56.100 -0.002 0.000 0.917 59 R CB 3.863 34.159 30.300 -0.007 0.000 1.217 59 R HN -0.312 7.950 8.270 -0.013 0.000 0.471 60 T N 1.940 116.499 114.554 0.009 0.000 3.393 60 T HA 0.142 nan 4.350 nan 0.000 0.359 60 T C -1.630 173.077 174.700 0.013 0.000 1.380 60 T CA 0.238 62.347 62.100 0.015 0.000 1.132 60 T CB 1.692 70.578 68.868 0.029 0.000 1.284 60 T HN -0.184 8.061 8.240 0.009 0.000 0.477 61 T N 10.355 124.912 114.554 0.004 0.000 2.786 61 T HA 0.403 nan 4.350 nan 0.000 0.283 61 T C -1.652 173.028 174.700 -0.033 0.000 0.992 61 T CA -0.366 61.730 62.100 -0.007 0.000 0.954 61 T CB 1.602 70.464 68.868 -0.009 0.000 0.934 61 T HN 0.243 8.374 8.240 0.004 0.112 0.440 62 E N 6.233 126.403 120.200 -0.050 0.000 2.238 62 E HA 0.912 nan 4.350 nan 0.000 0.267 62 E C -1.515 174.956 176.600 -0.215 0.000 0.887 62 E CA -0.958 55.345 56.400 -0.162 0.000 0.769 62 E CB 2.943 32.594 29.700 -0.080 0.000 1.187 62 E HN 0.312 8.660 8.360 -0.020 0.000 0.416 63 I N 1.434 121.758 120.570 -0.410 0.000 2.787 63 I HA 0.301 nan 4.170 nan 0.000 0.294 63 I C -3.111 172.779 176.117 -0.379 0.000 1.365 63 I CA -0.555 60.598 61.300 -0.245 0.000 1.029 63 I CB 3.010 41.002 38.000 -0.013 0.000 1.313 63 I HN 0.272 8.125 8.210 -0.595 0.000 0.431 64 N N 4.428 123.038 118.700 -0.150 0.000 2.292 64 N HA 0.777 nan 4.740 nan 0.000 0.303 64 N C -1.973 173.497 175.510 -0.067 0.000 1.140 64 N CA -0.980 52.013 53.050 -0.096 0.000 0.788 64 N CB 3.506 42.104 38.487 0.185 0.000 1.361 64 N HN -0.078 8.290 8.380 -0.020 0.000 0.489 65 F N -4.667 115.135 119.950 -0.248 0.000 2.773 65 F HA 0.407 nan 4.527 nan 0.000 0.314 65 F C -2.664 173.026 175.800 -0.183 0.000 1.160 65 F CA -1.236 56.479 58.000 -0.474 0.000 0.920 65 F CB 1.900 40.047 39.000 -1.422 0.000 1.323 65 F HN 0.170 8.163 8.300 -0.511 0.000 0.457 66 K N 0.260 120.766 120.400 0.177 0.000 2.463 66 K HA 0.439 nan 4.320 nan 0.000 0.255 66 K C -1.062 175.694 176.600 0.261 0.000 0.942 66 K CA -1.546 54.849 56.287 0.182 0.000 0.814 66 K CB 3.101 35.676 32.500 0.125 0.000 1.122 66 K HN 0.318 8.673 8.250 0.175 0.000 0.425 67 V N 6.979 127.061 119.914 0.279 0.000 2.540 67 V HA -0.163 nan 4.120 nan 0.000 0.297 67 V C 0.223 176.402 176.094 0.140 0.000 1.024 67 V CA 1.812 64.194 62.300 0.137 0.000 1.105 67 V CB -1.069 30.757 31.823 0.005 0.000 0.938 67 V HN 0.824 9.086 8.190 0.313 0.115 0.482 68 G N 7.991 116.841 108.800 0.083 0.000 2.201 68 G HA2 -0.251 nan 3.960 nan 0.000 0.212 68 G HA3 -0.251 nan 3.960 nan 0.000 0.212 68 G C -1.664 173.290 174.900 0.091 0.000 0.994 68 G CA -0.335 44.822 45.100 0.095 0.000 0.644 68 G HN 0.513 8.723 8.290 0.029 0.097 0.508 69 E N 1.171 121.440 120.200 0.115 0.000 2.256 69 E HA 0.286 nan 4.350 nan 0.000 0.268 69 E C -0.824 175.882 176.600 0.176 0.000 0.877 69 E CA -1.767 54.706 56.400 0.123 0.000 0.757 69 E CB 2.678 32.454 29.700 0.126 0.000 1.183 69 E HN -0.494 7.890 8.360 0.134 0.056 0.418 70 G N 2.665 111.545 108.800 0.134 0.000 2.554 70 G HA2 0.001 nan 3.960 nan 0.000 0.238 70 G HA3 0.001 nan 3.960 nan 0.000 0.238 70 G C -1.197 173.861 174.900 0.264 0.000 1.259 70 G CA 0.177 45.359 45.100 0.138 0.000 0.843 70 G HN 0.205 8.550 8.290 0.091 0.000 0.582 71 F N -0.876 119.076 119.950 0.004 0.000 2.754 71 F HA 0.459 nan 4.527 nan 0.000 0.320 71 F C -2.728 173.082 175.800 0.017 0.000 1.156 71 F CA -2.271 55.750 58.000 0.035 0.000 0.950 71 F CB 2.250 41.302 39.000 0.087 0.000 1.388 71 F HN 0.409 8.657 8.300 -0.087 0.000 0.485 72 E N -0.501 119.689 120.200 -0.016 0.000 2.256 72 E HA 0.650 nan 4.350 nan 0.000 0.267 72 E C -1.519 175.048 176.600 -0.055 0.000 0.892 72 E CA -1.389 54.923 56.400 -0.146 0.000 0.775 72 E CB 2.481 32.168 29.700 -0.022 0.000 1.207 72 E HN 0.187 8.724 8.360 0.296 0.000 0.420 73 E N 3.367 123.491 120.200 -0.127 0.000 1.958 73 E HA 0.342 nan 4.350 nan 0.000 0.166 73 E C -2.118 174.464 176.600 -0.029 0.000 1.340 73 E CA -0.745 55.653 56.400 -0.003 0.000 0.910 73 E CB 2.164 31.906 29.700 0.071 0.000 2.030 73 E HN 0.647 8.896 8.360 -0.186 0.000 0.534 74 E N -1.647 118.548 120.200 -0.009 0.000 2.292 74 E HA 0.345 nan 4.350 nan 0.000 0.272 74 E C -0.574 176.015 176.600 -0.019 0.000 0.881 74 E CA -1.388 55.000 56.400 -0.020 0.000 0.754 74 E CB 3.404 33.095 29.700 -0.015 0.000 1.201 74 E HN -0.047 8.322 8.360 0.015 0.000 0.425 75 T N -0.815 113.721 114.554 -0.030 0.000 2.855 75 T HA 0.145 nan 4.350 nan 0.000 0.314 75 T C 1.872 176.522 174.700 -0.084 0.000 1.077 75 T CA -0.675 61.404 62.100 -0.035 0.000 1.095 75 T CB 0.675 69.517 68.868 -0.044 0.000 0.987 75 T HN 0.531 8.655 8.240 -0.036 0.095 0.546 76 V N -4.075 115.740 119.914 -0.166 0.000 2.370 76 V HA -0.406 nan 4.120 nan 0.000 0.252 76 V C 0.512 176.513 176.094 -0.155 0.000 1.068 76 V CA 2.929 65.079 62.300 -0.250 0.000 1.061 76 V CB -1.281 30.239 31.823 -0.505 0.000 0.656 76 V HN 0.668 8.758 8.190 -0.166 0.000 0.455 77 D N -2.626 117.690 120.400 -0.141 0.000 2.349 77 D HA -0.104 nan 4.640 nan 0.000 0.224 77 D C 1.504 177.760 176.300 -0.073 0.000 1.029 77 D CA -0.502 53.431 54.000 -0.112 0.000 0.879 77 D CB -0.709 40.018 40.800 -0.121 0.000 0.906 77 D HN -0.364 7.896 8.370 -0.144 0.023 0.528 78 G N 0.588 109.351 108.800 -0.062 0.000 2.134 78 G HA2 -0.385 nan 3.960 nan 0.000 0.209 78 G HA3 -0.385 nan 3.960 nan 0.000 0.209 78 G C -0.728 174.150 174.900 -0.037 0.000 0.993 78 G CA -0.018 45.057 45.100 -0.042 0.000 0.669 78 G HN 0.147 8.203 8.290 -0.071 0.190 0.519 79 R N -0.350 120.125 120.500 -0.042 0.000 2.500 79 R HA 0.161 nan 4.340 nan 0.000 0.277 79 R C -0.561 175.718 176.300 -0.035 0.000 1.026 79 R CA -1.443 54.635 56.100 -0.037 0.000 1.058 79 R CB 1.445 31.721 30.300 -0.040 0.000 1.078 79 R HN -0.553 7.687 8.270 -0.050 0.000 0.509 80 K N 1.171 121.552 120.400 -0.032 0.000 2.249 80 K HA 0.412 nan 4.320 nan 0.000 0.280 80 K C -0.843 175.729 176.600 -0.047 0.000 1.033 80 K CA 0.330 56.596 56.287 -0.034 0.000 0.946 80 K CB 0.688 33.172 32.500 -0.026 0.000 1.005 80 K HN 0.226 8.459 8.250 -0.029 0.000 0.469 81 C N 0.669 119.929 119.300 -0.067 0.000 3.239 81 C HA 0.852 nan 4.460 nan 0.000 0.317 81 C C -2.096 172.805 174.990 -0.149 0.000 1.310 81 C CA -2.643 56.320 59.018 -0.092 0.000 1.371 81 C CB 4.104 31.793 27.740 -0.086 0.000 1.714 81 C HN 0.416 8.604 8.230 -0.069 0.000 0.473 82 R N 0.415 120.821 120.500 -0.157 0.000 2.368 82 R HA 0.701 nan 4.340 nan 0.000 0.302 82 R C -1.444 174.679 176.300 -0.295 0.000 1.002 82 R CA -1.044 54.929 56.100 -0.212 0.000 0.929 82 R CB 1.461 31.684 30.300 -0.128 0.000 1.073 82 R HN 0.717 8.915 8.270 -0.121 0.000 0.464 83 S N 3.078 118.475 115.700 -0.505 0.000 2.536 83 S HA 0.784 nan 4.470 nan 0.000 0.298 83 S C -2.079 172.300 174.600 -0.368 0.000 1.083 83 S CA -1.152 56.727 58.200 -0.536 0.000 0.995 83 S CB 2.948 65.618 63.200 -0.884 0.000 1.058 83 S HN 0.802 8.621 8.310 -0.638 0.108 0.488 84 L N 2.653 123.718 121.223 -0.264 0.000 2.401 84 L HA 0.596 nan 4.340 nan 0.000 0.263 84 L C -2.543 174.203 176.870 -0.207 0.000 1.004 84 L CA -3.573 51.177 54.840 -0.150 0.000 0.881 84 L CB 3.132 45.121 42.059 -0.116 0.000 1.219 84 L HN 0.486 8.527 8.230 -0.315 0.000 0.441 85 P HA 0.552 nan 4.420 nan 0.000 0.285 85 P C -1.656 175.517 177.300 -0.212 0.000 1.259 85 P CA -0.910 62.006 63.100 -0.308 0.000 0.794 85 P CB 0.858 32.379 31.700 -0.299 0.000 0.940 86 T N -1.933 112.467 114.554 -0.257 0.000 2.923 86 T HA 0.264 nan 4.350 nan 0.000 0.311 86 T C -2.007 172.589 174.700 -0.174 0.000 1.183 86 T CA -0.845 61.174 62.100 -0.135 0.000 1.020 86 T CB 2.790 71.636 68.868 -0.036 0.000 1.165 86 T HN 0.379 8.420 8.240 -0.333 0.000 0.482 87 W N 3.157 124.475 121.300 0.031 0.000 2.437 87 W HA 0.078 nan 4.660 nan 0.000 0.312 87 W C 0.169 176.709 176.519 0.035 0.000 1.242 87 W CA 0.159 57.535 57.345 0.052 0.000 1.340 87 W CB 0.355 29.859 29.460 0.073 0.000 1.327 87 W HN 0.495 8.813 8.180 0.230 0.000 0.476 88 E N 6.892 127.241 120.200 0.248 0.000 2.047 88 E HA -0.329 nan 4.350 nan 0.000 0.191 88 E C 0.018 176.725 176.600 0.179 0.000 0.987 88 E CA 2.172 58.656 56.400 0.139 0.000 0.799 88 E CB 0.560 30.309 29.700 0.082 0.000 0.752 88 E HN 0.346 8.842 8.360 0.228 0.000 0.449 89 N N -5.086 113.776 118.700 0.270 0.000 2.825 89 N HA 0.083 nan 4.740 nan 0.000 0.253 89 N C -0.546 175.117 175.510 0.256 0.000 1.426 89 N CA -0.807 52.362 53.050 0.199 0.000 0.851 89 N CB 0.966 39.530 38.487 0.129 0.000 1.470 89 N HN -0.671 7.936 8.380 0.379 0.000 0.517 90 E N -0.135 120.120 120.200 0.090 0.000 2.164 90 E HA -0.379 nan 4.350 nan 0.000 0.206 90 E C 0.241 176.901 176.600 0.101 0.000 1.032 90 E CA 3.099 59.479 56.400 -0.033 0.000 0.832 90 E CB -0.154 29.518 29.700 -0.046 0.000 0.742 90 E HN 0.467 8.862 8.360 0.058 0.000 0.460 91 N N -3.601 115.244 118.700 0.242 0.000 2.279 91 N HA 0.158 nan 4.740 nan 0.000 0.226 91 N C -2.308 173.522 175.510 0.533 0.000 1.126 91 N CA 0.295 53.547 53.050 0.336 0.000 0.846 91 N CB 0.912 39.480 38.487 0.134 0.000 1.050 91 N HN -0.385 8.373 8.380 0.192 -0.263 0.502 92 K N -0.276 120.550 120.400 0.709 0.000 2.588 92 K HA 0.510 nan 4.320 nan 0.000 0.250 92 K C -2.572 174.239 176.600 0.351 0.000 0.972 92 K CA -0.128 56.478 56.287 0.532 0.000 0.821 92 K CB 3.446 36.130 32.500 0.306 0.000 1.249 92 K HN 0.002 8.589 8.250 0.814 0.151 0.442 93 I N 6.064 126.646 120.570 0.020 0.000 2.385 93 I HA 0.541 nan 4.170 nan 0.000 0.294 93 I C -1.779 174.201 176.117 -0.227 0.000 0.988 93 I CA -0.903 60.149 61.300 -0.412 0.000 1.265 93 I CB 1.830 39.400 38.000 -0.717 0.000 1.388 93 I HN 0.894 9.206 8.210 0.171 0.000 0.480 94 H N 8.646 127.472 119.070 -0.406 0.000 2.538 94 H HA 0.666 nan 4.556 nan 0.000 0.353 94 H C -2.525 172.393 175.328 -0.683 0.000 1.109 94 H CA -1.297 54.498 56.048 -0.421 0.000 1.192 94 H CB 3.420 33.030 29.762 -0.253 0.000 1.555 94 H HN 0.755 8.877 8.280 -0.263 0.000 0.518 95 C N 8.083 126.556 119.300 -1.379 0.000 2.432 95 C HA 0.497 nan 4.460 nan 0.000 0.334 95 C C -1.708 172.730 174.990 -0.920 0.000 1.155 95 C CA -1.064 57.176 59.018 -1.296 0.000 1.335 95 C CB 1.276 27.623 27.740 -2.322 0.000 1.964 95 C HN 0.893 8.208 8.230 -1.526 0.000 0.444 96 T N 10.487 124.742 114.554 -0.498 0.000 2.909 96 T HA 0.355 nan 4.350 nan 0.000 0.289 96 T C -1.473 173.089 174.700 -0.230 0.000 1.005 96 T CA 0.468 62.414 62.100 -0.256 0.000 1.084 96 T CB 0.951 69.743 68.868 -0.127 0.000 0.975 96 T HN 0.165 8.164 8.240 -0.402 0.000 0.509 97 Q N 2.631 122.355 119.800 -0.128 0.000 2.375 97 Q HA 0.759 nan 4.340 nan 0.000 0.271 97 Q C -0.902 175.054 176.000 -0.074 0.000 1.074 97 Q CA -1.050 54.685 55.803 -0.113 0.000 0.808 97 Q CB 4.129 32.830 28.738 -0.061 0.000 1.327 97 Q HN -0.098 8.134 8.270 -0.064 0.000 0.441 98 T N 4.880 119.382 114.554 -0.086 0.000 2.881 98 T HA 0.440 nan 4.350 nan 0.000 0.291 98 T C -1.325 173.339 174.700 -0.061 0.000 0.990 98 T CA -0.114 61.949 62.100 -0.062 0.000 0.976 98 T CB 1.639 70.470 68.868 -0.062 0.000 0.970 98 T HN 0.515 8.686 8.240 -0.115 0.000 0.438 99 L N 5.926 127.122 121.223 -0.045 0.000 2.467 99 L HA 0.134 nan 4.340 nan 0.000 0.270 99 L C -0.256 176.591 176.870 -0.039 0.000 1.205 99 L CA 1.330 56.145 54.840 -0.042 0.000 0.828 99 L CB 0.299 42.338 42.059 -0.032 0.000 1.101 99 L HN 0.515 8.723 8.230 -0.037 0.000 0.479 100 L N 0.410 121.611 121.223 -0.037 0.000 2.349 100 L HA 0.128 nan 4.340 nan 0.000 0.200 100 L C 0.451 177.307 176.870 -0.024 0.000 1.064 100 L CA 1.202 56.023 54.840 -0.031 0.000 0.821 100 L CB 0.821 42.861 42.059 -0.030 0.000 1.027 100 L HN 0.222 8.429 8.230 -0.039 0.000 0.476 101 E N 0.316 120.501 120.200 -0.024 0.000 2.044 101 E HA -0.033 nan 4.350 nan 0.000 0.282 101 E C 0.191 176.778 176.600 -0.021 0.000 1.031 101 E CA -0.583 55.805 56.400 -0.020 0.000 0.824 101 E CB -0.256 29.433 29.700 -0.019 0.000 1.076 101 E HN -0.456 7.888 8.360 -0.027 0.000 0.395 102 G N 4.317 113.106 108.800 -0.018 0.000 2.681 102 G HA2 -0.343 nan 3.960 nan 0.000 0.220 102 G HA3 -0.343 nan 3.960 nan 0.000 0.220 102 G C -2.122 172.767 174.900 -0.019 0.000 1.353 102 G CA -0.699 44.391 45.100 -0.018 0.000 0.872 102 G HN -0.283 7.997 8.290 -0.017 0.000 0.557 103 D N 0.266 120.656 120.400 -0.018 0.000 2.819 103 D HA 0.289 nan 4.640 nan 0.000 0.232 103 D C -0.591 175.698 176.300 -0.017 0.000 1.160 103 D CA -0.725 53.265 54.000 -0.017 0.000 0.858 103 D CB 1.254 42.046 40.800 -0.014 0.000 1.610 103 D HN 0.259 8.619 8.370 -0.017 0.000 0.481 104 G N 1.957 110.747 108.800 -0.016 0.000 2.570 104 G HA2 0.178 nan 3.960 nan 0.000 0.310 104 G HA3 0.178 nan 3.960 nan 0.000 0.310 104 G C -2.588 172.305 174.900 -0.011 0.000 1.266 104 G CA -0.171 44.919 45.100 -0.017 0.000 0.825 104 G HN -0.294 7.987 8.290 -0.015 0.000 0.483 105 P HA -0.060 nan 4.420 nan 0.000 0.264 105 P C -1.043 176.263 177.300 0.009 0.000 1.183 105 P CA -0.229 62.870 63.100 -0.002 0.000 0.763 105 P CB 0.323 32.016 31.700 -0.011 0.000 0.807 106 K N 3.539 123.956 120.400 0.029 0.000 2.378 106 K HA 0.046 nan 4.320 nan 0.000 0.288 106 K C -0.440 176.208 176.600 0.080 0.000 1.057 106 K CA 0.221 56.537 56.287 0.049 0.000 0.971 106 K CB -0.123 32.415 32.500 0.062 0.000 0.975 106 K HN -0.217 8.287 8.250 0.030 -0.236 0.475 107 T N 0.581 115.172 114.554 0.062 0.000 2.929 107 T HA 0.758 nan 4.350 nan 0.000 0.284 107 T C -1.628 173.147 174.700 0.124 0.000 1.014 107 T CA -2.621 59.516 62.100 0.062 0.000 1.051 107 T CB 1.462 70.344 68.868 0.024 0.000 1.028 107 T HN 0.187 8.450 8.240 0.037 0.000 0.485 108 Y N -1.825 118.492 120.300 0.027 0.000 2.662 108 Y HA 0.722 nan 4.550 nan 0.000 0.334 108 Y C -3.027 172.897 175.900 0.041 0.000 1.185 108 Y CA -1.542 56.497 58.100 -0.102 0.000 1.074 108 Y CB 2.564 40.921 38.460 -0.171 0.000 1.330 108 Y HN -0.063 8.176 8.280 -0.067 0.000 0.458 109 W N -2.425 118.833 121.300 -0.070 0.000 3.118 109 W HA 0.719 nan 4.660 nan 0.000 0.328 109 W C -2.873 173.532 176.519 -0.190 0.000 1.239 109 W CA -1.753 55.453 57.345 -0.231 0.000 1.176 109 W CB 3.552 32.869 29.460 -0.239 0.000 1.433 109 W HN 0.640 8.586 8.180 -0.390 0.000 0.562 110 T N -4.472 110.267 114.554 0.308 0.000 2.900 110 T HA 0.730 nan 4.350 nan 0.000 0.303 110 T C -2.013 172.887 174.700 0.333 0.000 1.142 110 T CA -1.204 61.033 62.100 0.229 0.000 1.007 110 T CB 3.438 72.411 68.868 0.175 0.000 1.156 110 T HN 0.192 8.547 8.240 0.192 0.000 0.490 111 R N 0.266 120.960 120.500 0.323 0.000 2.628 111 R HA 0.744 nan 4.340 nan 0.000 0.288 111 R C -2.647 173.883 176.300 0.383 0.000 0.980 111 R CA -0.911 55.347 56.100 0.264 0.000 0.891 111 R CB 4.096 34.517 30.300 0.202 0.000 1.188 111 R HN 0.821 9.249 8.270 0.262 0.000 0.450 112 E N 3.116 123.481 120.200 0.275 0.000 2.308 112 E HA 0.583 nan 4.350 nan 0.000 0.275 112 E C -2.768 173.784 176.600 -0.080 0.000 0.890 112 E CA -1.195 55.324 56.400 0.197 0.000 0.754 112 E CB 4.253 34.035 29.700 0.138 0.000 1.207 112 E HN 0.000 8.448 8.360 0.146 0.000 0.426 113 L N 6.689 127.751 121.223 -0.268 0.000 2.264 113 L HA 0.537 nan 4.340 nan 0.000 0.287 113 L C -1.943 174.851 176.870 -0.127 0.000 1.039 113 L CA -0.930 53.684 54.840 -0.377 0.000 0.829 113 L CB 1.163 42.836 42.059 -0.644 0.000 1.211 113 L HN 0.260 8.411 8.230 -0.132 0.000 0.427 114 A N 6.873 129.654 122.820 -0.064 0.000 2.381 114 A HA 0.358 nan 4.320 nan 0.000 0.299 114 A C -0.945 176.648 177.584 0.015 0.000 1.049 114 A CA -0.348 51.685 52.037 -0.006 0.000 0.715 114 A CB 2.446 21.454 19.000 0.012 0.000 1.222 114 A HN 0.615 8.718 8.150 -0.079 0.000 0.428 115 N N 2.087 120.802 118.700 0.025 0.000 2.747 115 N HA -0.371 nan 4.740 nan 0.000 0.249 115 N C -1.277 174.271 175.510 0.062 0.000 1.107 115 N CA 1.114 54.187 53.050 0.038 0.000 0.707 115 N CB -1.329 37.179 38.487 0.036 0.000 1.054 115 N HN 0.725 9.117 8.380 0.020 0.000 0.555 116 D N -6.787 113.659 120.400 0.076 0.000 2.945 116 D HA -0.436 nan 4.640 nan 0.000 0.225 116 D C -1.695 174.769 176.300 0.274 0.000 1.158 116 D CA 1.769 55.858 54.000 0.148 0.000 0.805 116 D CB -0.118 40.744 40.800 0.104 0.000 1.098 116 D HN 0.285 8.665 8.370 0.050 0.021 0.426 117 E N -4.831 115.476 120.200 0.178 0.000 2.277 117 E HA 0.415 nan 4.350 nan 0.000 0.266 117 E C -2.319 174.224 176.600 -0.096 0.000 0.901 117 E CA -1.736 54.777 56.400 0.189 0.000 0.782 117 E CB 3.763 33.534 29.700 0.119 0.000 1.228 117 E HN -0.564 7.696 8.360 0.084 0.149 0.424 118 L N 2.405 123.441 121.223 -0.311 0.000 2.280 118 L HA 0.548 nan 4.340 nan 0.000 0.287 118 L C -1.769 175.027 176.870 -0.124 0.000 1.023 118 L CA -0.680 53.858 54.840 -0.503 0.000 0.819 118 L CB 1.695 43.080 42.059 -1.125 0.000 1.212 118 L HN 0.181 8.240 8.230 -0.106 0.108 0.420 119 I N 7.161 127.687 120.570 -0.073 0.000 2.328 119 I HA 0.381 nan 4.170 nan 0.000 0.287 119 I C -1.625 174.488 176.117 -0.006 0.000 1.012 119 I CA -0.908 60.394 61.300 0.002 0.000 1.195 119 I CB 0.717 38.725 38.000 0.013 0.000 1.350 119 I HN 0.848 8.997 8.210 -0.102 0.000 0.464 120 L N 8.494 129.711 121.223 -0.010 0.000 2.309 120 L HA 0.584 nan 4.340 nan 0.000 0.282 120 L C -1.982 174.761 176.870 -0.211 0.000 1.036 120 L CA -1.208 53.543 54.840 -0.149 0.000 0.806 120 L CB 2.730 44.688 42.059 -0.168 0.000 1.220 120 L HN 0.734 9.000 8.230 0.060 0.000 0.429 121 T N 6.720 121.095 114.554 -0.298 0.000 2.848 121 T HA 0.647 nan 4.350 nan 0.000 0.285 121 T C -1.388 173.035 174.700 -0.462 0.000 0.995 121 T CA -0.271 61.694 62.100 -0.225 0.000 0.970 121 T CB 2.112 70.985 68.868 0.009 0.000 0.976 121 T HN 0.073 8.147 8.240 -0.277 0.000 0.441 122 F N 4.667 124.569 119.950 -0.079 0.000 2.508 122 F HA 0.735 nan 4.527 nan 0.000 0.325 122 F C -0.962 174.573 175.800 -0.442 0.000 1.090 122 F CA -2.357 55.514 58.000 -0.215 0.000 0.945 122 F CB 3.735 42.708 39.000 -0.046 0.000 1.156 122 F HN 1.162 9.340 8.300 -0.011 0.116 0.463 123 G N -0.017 108.423 108.800 -0.600 0.000 2.566 123 G HA2 0.656 nan 3.960 nan 0.000 0.311 123 G HA3 0.656 nan 3.960 nan 0.000 0.311 123 G C -2.908 171.888 174.900 -0.174 0.000 1.322 123 G CA -1.205 43.545 45.100 -0.582 0.000 0.969 123 G HN 0.670 8.641 8.290 -0.532 0.000 0.490 124 A N 4.241 127.047 122.820 -0.024 0.000 3.266 124 A HA 0.553 nan 4.320 nan 0.000 0.310 124 A C -1.119 176.487 177.584 0.036 0.000 1.066 124 A CA -1.135 50.903 52.037 0.002 0.000 0.839 124 A CB 0.722 19.701 19.000 -0.034 0.000 1.192 124 A HN 0.267 8.419 8.150 0.004 0.000 0.496 125 D N 3.280 123.730 120.400 0.083 0.000 4.380 125 D HA -0.467 nan 4.640 nan 0.000 0.138 125 D C -0.289 176.068 176.300 0.095 0.000 0.807 125 D CA 2.856 56.904 54.000 0.080 0.000 1.062 125 D CB -1.280 39.544 40.800 0.040 0.000 0.585 125 D HN 0.096 8.537 8.370 0.118 0.000 0.584 126 D N 0.680 121.118 120.400 0.062 0.000 2.363 126 D HA -0.024 nan 4.640 nan 0.000 0.220 126 D C 0.374 176.710 176.300 0.061 0.000 0.994 126 D CA 0.596 54.633 54.000 0.061 0.000 0.890 126 D CB 0.185 41.008 40.800 0.038 0.000 0.906 126 D HN 0.221 8.617 8.370 0.044 0.000 0.530 127 V N 1.538 121.483 119.914 0.053 0.000 2.539 127 V HA 0.149 nan 4.120 nan 0.000 0.292 127 V C -1.325 174.804 176.094 0.057 0.000 1.045 127 V CA 0.034 62.359 62.300 0.043 0.000 0.945 127 V CB 1.128 32.959 31.823 0.014 0.000 0.993 127 V HN -0.751 7.406 8.190 0.048 0.062 0.464 128 V N 4.013 123.967 119.914 0.066 0.000 2.638 128 V HA 0.499 nan 4.120 nan 0.000 0.306 128 V C -1.500 174.650 176.094 0.092 0.000 1.052 128 V CA -1.425 60.921 62.300 0.078 0.000 0.885 128 V CB 2.408 34.298 31.823 0.112 0.000 0.999 128 V HN -0.046 8.181 8.190 0.062 0.000 0.424 129 C N 8.802 128.179 119.300 0.130 0.000 2.382 129 C HA 0.608 nan 4.460 nan 0.000 0.327 129 C C -1.482 173.614 174.990 0.177 0.000 1.250 129 C CA -1.946 57.192 59.018 0.199 0.000 1.707 129 C CB 2.063 30.005 27.740 0.336 0.000 2.272 129 C HN 0.984 9.172 8.230 0.120 0.114 0.506 130 T N 8.830 123.467 114.554 0.138 0.000 2.893 130 T HA 0.822 nan 4.350 nan 0.000 0.293 130 T C -2.416 172.317 174.700 0.056 0.000 1.027 130 T CA -0.240 61.905 62.100 0.076 0.000 0.988 130 T CB 2.407 71.308 68.868 0.056 0.000 1.043 130 T HN 0.617 8.942 8.240 0.142 0.000 0.461 131 R N 1.095 121.607 120.500 0.020 0.000 2.626 131 R HA 0.951 nan 4.340 nan 0.000 0.274 131 R C -1.865 174.408 176.300 -0.044 0.000 1.031 131 R CA -1.511 54.565 56.100 -0.041 0.000 0.898 131 R CB 3.596 33.856 30.300 -0.066 0.000 1.222 131 R HN 0.879 9.155 8.270 0.010 0.000 0.455 132 I N 0.700 121.197 120.570 -0.122 0.000 2.441 132 I HA 0.682 nan 4.170 nan 0.000 0.295 132 I C -1.692 174.326 176.117 -0.166 0.000 0.994 132 I CA -1.360 59.904 61.300 -0.059 0.000 1.144 132 I CB 3.391 41.376 38.000 -0.024 0.000 1.314 132 I HN 0.663 8.772 8.210 -0.169 0.000 0.445 133 Y N 4.514 124.823 120.300 0.016 0.000 2.468 133 Y HA 0.699 nan 4.550 nan 0.000 0.342 133 Y C -1.716 174.375 175.900 0.318 0.000 1.021 133 Y CA -1.000 57.184 58.100 0.139 0.000 1.079 133 Y CB 3.040 41.556 38.460 0.094 0.000 1.226 133 Y HN 0.543 8.841 8.280 0.199 0.102 0.460 134 V N 1.077 121.293 119.914 0.505 0.000 2.735 134 V HA 0.623 nan 4.120 nan 0.000 0.310 134 V C -1.903 174.332 176.094 0.236 0.000 1.061 134 V CA -2.933 59.590 62.300 0.372 0.000 0.913 134 V CB 4.277 36.188 31.823 0.148 0.000 1.005 134 V HN 1.085 9.426 8.190 0.428 0.105 0.428 135 R N 6.033 126.475 120.500 -0.096 0.000 2.522 135 R HA -0.042 nan 4.340 nan 0.000 0.284 135 R C -0.856 175.293 176.300 -0.250 0.000 1.032 135 R CA 1.191 56.992 56.100 -0.498 0.000 1.049 135 R CB 0.176 30.137 30.300 -0.565 0.000 0.956 135 R HN 0.588 8.865 8.270 0.011 0.000 0.422 136 E N 0.000 120.036 120.200 -0.274 0.000 2.725 136 E HA 0.000 nan 4.350 nan 0.000 0.291 136 E CA 0.000 56.288 56.400 -0.186 0.000 0.976 136 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 136 E HN 0.000 8.128 8.360 -0.386 0.000 0.440