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 1wkp_1_C DATA FIRST_RESID 6 DATA SEQUENCE RDPLIVSRVV GDVLDPFNRS ITLKVTYGQR EVTNGLNLRP SQVQNKPRVE DATA SEQUENCE IGGEDLRNFY TLVMVDPDVP SPSNPHLREY LHWLVTDIPA TTGTTFGNEI DATA SEQUENCE VSYENPSPTA GIHRVVFILF RQLGRQTVYA PGWRQNFNTR EFAEIYNLGL DATA SEQUENCE PVAAVFYNSQ RE 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.316 176.300 0.026 0.000 0.893 6 R CA 0.000 56.112 56.100 0.020 0.000 0.921 6 R CB 0.000 30.309 30.300 0.015 0.000 0.687 7 D N 0.347 120.761 120.400 0.023 0.000 2.372 7 D HA 0.303 4.943 4.640 0.000 0.000 0.243 7 D C -1.369 174.974 176.300 0.071 0.000 1.121 7 D CA -1.466 52.554 54.000 0.033 0.000 0.898 7 D CB 1.851 42.655 40.800 0.006 0.000 1.202 7 D HN 0.102 nan 8.370 nan 0.000 0.428 8 P HA -0.037 nan 4.420 nan 0.000 0.221 8 P C 1.231 178.689 177.300 0.264 0.000 1.150 8 P CA 0.794 64.011 63.100 0.195 0.000 0.800 8 P CB 0.174 32.002 31.700 0.213 0.000 0.787 9 L N -1.686 119.664 121.223 0.213 0.000 2.156 9 L HA -0.081 4.259 4.340 0.000 0.000 0.208 9 L C 2.259 179.162 176.870 0.056 0.000 1.095 9 L CA 1.090 56.027 54.840 0.162 0.000 0.770 9 L CB -0.470 41.699 42.059 0.182 0.000 0.914 9 L HN -0.067 nan 8.230 nan 0.000 0.439 10 I N -1.412 119.190 120.570 0.053 0.000 2.339 10 I HA -0.183 3.987 4.170 0.000 0.000 0.245 10 I C 2.319 178.448 176.117 0.020 0.000 1.096 10 I CA 0.580 61.897 61.300 0.028 0.000 1.408 10 I CB -0.015 37.998 38.000 0.022 0.000 1.092 10 I HN -0.080 nan 8.210 nan 0.000 0.423 11 V N 0.722 120.660 119.914 0.040 0.000 2.392 11 V HA -0.263 3.858 4.120 0.000 0.000 0.249 11 V C 2.410 178.519 176.094 0.025 0.000 1.059 11 V CA 2.244 64.569 62.300 0.041 0.000 1.051 11 V CB -0.850 31.012 31.823 0.065 0.000 0.658 11 V HN 0.605 nan 8.190 nan 0.000 0.455 12 S N -0.652 115.051 115.700 0.005 0.000 2.562 12 S HA -0.007 4.463 4.470 0.000 0.000 0.221 12 S C 1.058 175.566 174.600 -0.153 0.000 0.975 12 S CA 0.241 58.385 58.200 -0.094 0.000 0.918 12 S CB -0.274 62.745 63.200 -0.301 0.000 0.772 12 S HN 0.613 nan 8.310 nan 0.000 0.531 13 R N -0.679 119.766 120.500 -0.092 0.000 3.770 13 R HA -0.129 4.211 4.340 0.000 0.000 0.305 13 R C 0.624 176.864 176.300 -0.100 0.000 1.184 13 R CA 0.586 56.644 56.100 -0.070 0.000 0.823 13 R CB -2.660 27.610 30.300 -0.050 0.000 1.285 13 R HN 0.382 nan 8.270 nan 0.000 0.499 14 V N -0.128 119.688 119.914 -0.163 0.000 2.307 14 V HA -0.121 3.999 4.120 0.000 0.000 0.245 14 V C 1.302 177.396 176.094 -0.000 0.000 1.045 14 V CA 1.854 64.071 62.300 -0.139 0.000 1.024 14 V CB 0.076 31.760 31.823 -0.232 0.000 0.651 14 V HN 0.225 nan 8.190 nan 0.000 0.449 15 V N 0.976 120.922 119.914 0.052 0.000 2.397 15 V HA 0.570 4.690 4.120 0.000 0.000 0.262 15 V C 0.984 177.109 176.094 0.051 0.000 1.047 15 V CA 1.227 63.591 62.300 0.105 0.000 1.003 15 V CB -0.253 31.656 31.823 0.143 0.000 1.037 15 V HN 0.650 nan 8.190 nan 0.000 0.480 16 G N 4.271 113.100 108.800 0.048 0.000 2.893 16 G HA2 -0.159 3.801 3.960 0.000 0.000 0.160 16 G HA3 -0.159 3.801 3.960 0.000 0.000 0.160 16 G C 0.541 175.453 174.900 0.021 0.000 2.432 16 G CA 0.201 45.318 45.100 0.028 0.000 1.388 16 G HN 0.520 nan 8.290 nan 0.000 0.415 17 D N 0.630 121.032 120.400 0.003 0.000 2.144 17 D HA 0.073 4.713 4.640 0.000 0.000 0.200 17 D C 2.505 178.815 176.300 0.016 0.000 0.978 17 D CA 1.904 55.904 54.000 0.000 0.000 0.833 17 D CB 0.128 40.914 40.800 -0.024 0.000 0.961 17 D HN 0.340 nan 8.370 nan 0.000 0.470 18 V N -0.522 119.406 119.914 0.024 0.000 2.854 18 V HA 0.179 4.299 4.120 0.000 0.000 0.236 18 V C 0.952 177.089 176.094 0.073 0.000 1.157 18 V CA 0.245 62.574 62.300 0.049 0.000 1.187 18 V CB 0.560 32.411 31.823 0.046 0.000 0.949 18 V HN -0.018 nan 8.190 nan 0.000 0.488 19 L N 0.188 121.458 121.223 0.079 0.000 2.319 19 L HA 0.573 4.914 4.340 0.000 0.000 0.267 19 L C -0.819 176.125 176.870 0.124 0.000 1.011 19 L CA -0.757 54.143 54.840 0.100 0.000 0.818 19 L CB 1.715 43.831 42.059 0.094 0.000 1.316 19 L HN 0.116 nan 8.230 nan 0.000 0.432 20 D N 1.365 121.847 120.400 0.138 0.000 2.354 20 D HA 0.271 4.911 4.640 0.000 0.000 0.247 20 D C -2.267 174.184 176.300 0.252 0.000 1.138 20 D CA -1.140 52.951 54.000 0.151 0.000 0.958 20 D CB 0.765 41.642 40.800 0.128 0.000 1.144 20 D HN 0.185 nan 8.370 nan 0.000 0.458 21 P HA 0.103 nan 4.420 nan 0.000 0.265 21 P C -0.637 176.830 177.300 0.278 0.000 1.187 21 P CA 0.175 63.386 63.100 0.184 0.000 0.766 21 P CB 0.055 31.806 31.700 0.085 0.000 0.820 22 F N -0.584 119.388 119.950 0.038 0.000 2.741 22 F HA 0.535 5.063 4.527 0.000 0.000 0.311 22 F C -1.480 174.339 175.800 0.032 0.000 1.149 22 F CA -1.435 56.587 58.000 0.038 0.000 0.930 22 F CB 1.033 40.056 39.000 0.039 0.000 1.312 22 F HN 0.033 nan 8.300 nan 0.000 0.450 23 N N 1.803 120.503 118.700 0.001 0.000 2.437 23 N HA 0.349 5.089 4.740 0.000 0.000 0.259 23 N C -0.933 174.588 175.510 0.017 0.000 0.983 23 N CA -0.512 52.478 53.050 -0.100 0.000 0.937 23 N CB 0.950 39.434 38.487 -0.006 0.000 1.122 23 N HN 0.679 nan 8.380 nan 0.000 0.499 24 R N 1.369 121.798 120.500 -0.118 0.000 2.538 24 R HA 0.028 4.368 4.340 0.000 0.000 0.282 24 R C 0.701 177.049 176.300 0.080 0.000 1.009 24 R CA 0.510 56.663 56.100 0.087 0.000 1.063 24 R CB 0.305 30.614 30.300 0.016 0.000 0.945 24 R HN 0.787 nan 8.270 nan 0.000 0.414 25 S N 1.955 117.722 115.700 0.111 0.000 2.691 25 S HA 0.181 4.651 4.470 0.000 0.000 0.258 25 S C 0.387 175.009 174.600 0.038 0.000 1.078 25 S CA -0.363 57.878 58.200 0.068 0.000 1.000 25 S CB 0.452 63.703 63.200 0.085 0.000 0.942 25 S HN 0.373 nan 8.310 nan 0.000 0.521 26 I N 2.689 123.277 120.570 0.030 0.000 2.474 26 I HA 0.384 4.555 4.170 0.000 0.000 0.294 26 I C -0.368 175.716 176.117 -0.054 0.000 1.005 26 I CA -0.172 61.106 61.300 -0.037 0.000 1.113 26 I CB 2.151 40.098 38.000 -0.088 0.000 1.289 26 I HN 0.000 nan 8.210 nan 0.000 0.436 27 T N 6.782 121.291 114.554 -0.076 0.000 2.891 27 T HA 0.141 4.491 4.350 0.000 0.000 0.296 27 T C -0.528 174.123 174.700 -0.083 0.000 1.025 27 T CA 0.468 62.526 62.100 -0.069 0.000 1.149 27 T CB -0.041 68.778 68.868 -0.082 0.000 1.007 27 T HN 0.294 nan 8.240 nan 0.000 0.528 28 L N 4.473 125.666 121.223 -0.050 0.000 2.446 28 L HA 0.470 4.810 4.340 0.000 0.000 0.268 28 L C -1.059 175.779 176.870 -0.054 0.000 0.975 28 L CA -0.363 54.446 54.840 -0.052 0.000 0.848 28 L CB 1.343 43.394 42.059 -0.012 0.000 1.225 28 L HN 0.372 nan 8.230 nan 0.000 0.410 29 K N 5.096 125.447 120.400 -0.082 0.000 2.450 29 K HA 0.615 4.935 4.320 0.000 0.000 0.257 29 K C -1.411 175.104 176.600 -0.142 0.000 0.953 29 K CA -0.641 55.592 56.287 -0.091 0.000 0.844 29 K CB 2.537 34.992 32.500 -0.075 0.000 1.103 29 K HN 0.393 nan 8.250 nan 0.000 0.429 30 V N 2.626 122.426 119.914 -0.191 0.000 2.417 30 V HA 0.414 4.534 4.120 0.000 0.000 0.291 30 V C -0.167 175.784 176.094 -0.238 0.000 1.024 30 V CA -0.544 61.566 62.300 -0.317 0.000 0.861 30 V CB 1.737 33.205 31.823 -0.593 0.000 0.985 30 V HN 0.698 nan 8.190 nan 0.000 0.436 31 T N 4.517 118.910 114.554 -0.268 0.000 2.879 31 T HA 0.548 4.899 4.350 0.000 0.000 0.290 31 T C -1.185 173.354 174.700 -0.269 0.000 0.993 31 T CA -0.341 61.649 62.100 -0.184 0.000 0.975 31 T CB 0.980 69.777 68.868 -0.118 0.000 0.981 31 T HN 0.406 nan 8.240 nan 0.000 0.439 32 Y N 2.319 122.547 120.300 -0.120 0.000 2.369 32 Y HA 0.498 5.048 4.550 0.000 0.000 0.337 32 Y C 1.359 177.200 175.900 -0.099 0.000 0.961 32 Y CA 0.596 58.623 58.100 -0.122 0.000 1.186 32 Y CB 1.031 39.403 38.460 -0.146 0.000 1.139 32 Y HN 1.064 nan 8.280 nan 0.000 0.494 33 G N 2.838 111.659 108.800 0.035 0.000 2.646 33 G HA2 -0.397 3.563 3.960 0.000 0.000 0.324 33 G HA3 -0.397 3.563 3.960 0.000 0.000 0.324 33 G C 0.881 175.776 174.900 -0.008 0.000 1.195 33 G CA 0.885 45.989 45.100 0.006 0.000 0.976 33 G HN 0.589 nan 8.290 nan 0.000 0.546 34 Q N 0.714 120.510 119.800 -0.005 0.000 2.247 34 Q HA 0.189 4.529 4.340 0.000 0.000 0.211 34 Q C 0.580 176.572 176.000 -0.013 0.000 0.861 34 Q CA -0.132 55.663 55.803 -0.014 0.000 0.949 34 Q CB 0.425 29.154 28.738 -0.015 0.000 1.115 34 Q HN 0.448 nan 8.270 nan 0.000 0.507 35 R N 1.318 121.816 120.500 -0.002 0.000 2.229 35 R HA 0.225 4.565 4.340 0.000 0.000 0.332 35 R C -0.546 175.754 176.300 0.000 0.000 0.989 35 R CA -0.223 55.873 56.100 -0.006 0.000 0.842 35 R CB 1.083 31.372 30.300 -0.018 0.000 1.119 35 R HN 0.124 nan 8.270 nan 0.000 0.456 36 E N 2.663 122.853 120.200 -0.017 0.000 2.324 36 E HA 0.060 4.410 4.350 0.000 0.000 0.271 36 E C -0.378 176.215 176.600 -0.011 0.000 1.028 36 E CA -0.351 56.034 56.400 -0.024 0.000 0.890 36 E CB 1.094 30.776 29.700 -0.029 0.000 1.004 36 E HN 0.223 nan 8.360 nan 0.000 0.431 37 V N 5.446 125.361 119.914 0.001 0.000 2.425 37 V HA 0.014 4.134 4.120 0.000 0.000 0.276 37 V C 0.578 176.683 176.094 0.019 0.000 1.017 37 V CA 0.264 62.591 62.300 0.045 0.000 1.062 37 V CB 0.066 31.970 31.823 0.135 0.000 0.997 37 V HN 0.720 nan 8.190 nan 0.000 0.476 38 T N 1.482 116.031 114.554 -0.008 0.000 2.918 38 T HA 0.401 4.751 4.350 0.000 0.000 0.286 38 T C -0.086 174.543 174.700 -0.120 0.000 1.026 38 T CA -0.949 61.128 62.100 -0.038 0.000 1.031 38 T CB 0.799 69.646 68.868 -0.035 0.000 1.046 38 T HN 0.548 nan 8.240 nan 0.000 0.479 39 N N 0.844 119.445 118.700 -0.166 0.000 2.365 39 N HA 0.357 5.097 4.740 0.000 0.000 0.265 39 N C 1.335 176.512 175.510 -0.554 0.000 1.288 39 N CA 0.982 53.762 53.050 -0.449 0.000 0.869 39 N CB 0.030 38.412 38.487 -0.175 0.000 1.071 39 N HN 1.117 nan 8.380 nan 0.000 0.480 40 G N 1.574 109.746 108.800 -1.047 0.000 2.157 40 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 40 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 40 G C 0.063 174.889 174.900 -0.122 0.000 0.979 40 G CA -0.329 44.513 45.100 -0.429 0.000 0.650 40 G HN 0.510 nan 8.290 nan 0.000 0.529 41 L N 1.319 122.475 121.223 -0.111 0.000 2.490 41 L HA 0.473 4.813 4.340 0.000 0.000 0.274 41 L C 0.064 176.965 176.870 0.052 0.000 1.201 41 L CA -0.476 54.354 54.840 -0.018 0.000 0.869 41 L CB 0.369 42.414 42.059 -0.025 0.000 1.123 41 L HN 0.173 nan 8.230 nan 0.000 0.484 42 N N 5.969 124.690 118.700 0.036 0.000 2.408 42 N HA 0.373 5.113 4.740 0.000 0.000 0.257 42 N C -1.038 174.472 175.510 0.001 0.000 1.064 42 N CA -0.021 53.062 53.050 0.055 0.000 0.952 42 N CB 0.855 39.365 38.487 0.039 0.000 1.093 42 N HN 0.533 nan 8.380 nan 0.000 0.490 43 L N 2.176 123.403 121.223 0.007 0.000 2.365 43 L HA 0.475 4.815 4.340 0.000 0.000 0.273 43 L C 0.665 177.489 176.870 -0.076 0.000 1.000 43 L CA -0.815 53.944 54.840 -0.135 0.000 0.819 43 L CB 2.093 43.876 42.059 -0.460 0.000 1.284 43 L HN 0.240 nan 8.230 nan 0.000 0.418 44 R N 2.905 123.343 120.500 -0.102 0.000 2.490 44 R HA 0.158 4.498 4.340 0.000 0.000 0.280 44 R C -1.562 174.681 176.300 -0.095 0.000 1.077 44 R CA -1.464 54.592 56.100 -0.074 0.000 1.065 44 R CB 0.749 31.010 30.300 -0.065 0.000 1.003 44 R HN 0.313 nan 8.270 nan 0.000 0.470 45 P HA -0.250 nan 4.420 nan 0.000 0.217 45 P C 0.961 178.221 177.300 -0.066 0.000 1.148 45 P CA 1.587 64.648 63.100 -0.064 0.000 0.834 45 P CB 0.193 31.859 31.700 -0.057 0.000 0.783 46 S N -1.446 114.217 115.700 -0.063 0.000 2.453 46 S HA -0.143 4.327 4.470 0.000 0.000 0.231 46 S C 1.812 176.369 174.600 -0.073 0.000 1.005 46 S CA 0.768 58.937 58.200 -0.053 0.000 0.949 46 S CB -0.949 62.227 63.200 -0.041 0.000 0.774 46 S HN 0.274 nan 8.310 nan 0.000 0.510 47 Q N 0.684 120.410 119.800 -0.124 0.000 2.398 47 Q HA 0.143 4.483 4.340 0.000 0.000 0.204 47 Q C 1.588 177.425 176.000 -0.271 0.000 0.932 47 Q CA 0.966 56.667 55.803 -0.169 0.000 0.916 47 Q CB 0.188 28.803 28.738 -0.205 0.000 1.024 47 Q HN 0.712 nan 8.270 nan 0.000 0.504 48 V N -3.243 116.492 119.914 -0.298 0.000 3.319 48 V HA 0.124 4.244 4.120 0.000 0.000 0.317 48 V C 1.439 177.590 176.094 0.094 0.000 1.411 48 V CA -0.079 62.011 62.300 -0.349 0.000 1.112 48 V CB 0.137 31.636 31.823 -0.540 0.000 1.031 48 V HN 0.128 nan 8.190 nan 0.000 0.448 49 Q N 1.694 121.527 119.800 0.056 0.000 2.173 49 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 49 Q C 0.335 176.440 176.000 0.174 0.000 0.989 49 Q CA 2.101 57.966 55.803 0.104 0.000 0.872 49 Q CB -0.014 28.748 28.738 0.040 0.000 0.909 49 Q HN 0.841 nan 8.270 nan 0.000 0.420 50 N N 0.138 118.897 118.700 0.097 0.000 2.459 50 N HA 0.157 4.897 4.740 0.000 0.000 0.288 50 N C -1.302 173.948 175.510 -0.433 0.000 1.186 50 N CA -0.648 52.362 53.050 -0.068 0.000 0.917 50 N CB 1.049 39.491 38.487 -0.076 0.000 1.219 50 N HN 0.000 nan 8.380 nan 0.000 0.525 51 K N 0.398 120.216 120.400 -0.970 0.000 2.436 51 K HA 0.230 4.550 4.320 0.000 0.000 0.275 51 K C -2.422 173.654 176.600 -0.873 0.000 0.999 51 K CA -1.013 54.274 56.287 -1.666 0.000 0.980 51 K CB -0.008 31.623 32.500 -1.449 0.000 0.919 51 K HN 0.276 nan 8.250 nan 0.000 0.484 52 P HA 0.121 nan 4.420 nan 0.000 0.276 52 P C -0.792 176.289 177.300 -0.365 0.000 1.261 52 P CA -0.601 62.002 63.100 -0.829 0.000 0.800 52 P CB 0.669 31.563 31.700 -1.343 0.000 1.066 53 R N 0.272 120.609 120.500 -0.271 0.000 2.438 53 R HA 0.406 4.746 4.340 0.000 0.000 0.287 53 R C -0.628 175.604 176.300 -0.113 0.000 1.077 53 R CA -0.515 55.512 56.100 -0.122 0.000 1.034 53 R CB 0.419 30.662 30.300 -0.095 0.000 0.993 53 R HN 0.300 nan 8.270 nan 0.000 0.459 54 V N 3.462 123.360 119.914 -0.028 0.000 2.482 54 V HA 0.239 4.359 4.120 0.000 0.000 0.295 54 V C -0.057 176.015 176.094 -0.036 0.000 1.026 54 V CA -0.682 61.587 62.300 -0.051 0.000 0.856 54 V CB 1.975 33.787 31.823 -0.018 0.000 1.001 54 V HN 0.659 nan 8.190 nan 0.000 0.424 55 E N 4.353 124.514 120.200 -0.065 0.000 2.191 55 E HA 0.682 5.032 4.350 0.000 0.000 0.278 55 E C -0.849 175.694 176.600 -0.095 0.000 0.972 55 E CA -0.583 55.776 56.400 -0.068 0.000 0.804 55 E CB 2.655 32.313 29.700 -0.070 0.000 1.110 55 E HN 0.745 nan 8.360 nan 0.000 0.394 56 I N -1.243 119.255 120.570 -0.120 0.000 2.892 56 I HA 0.755 4.925 4.170 0.000 0.000 0.306 56 I C 0.247 176.237 176.117 -0.212 0.000 1.078 56 I CA -0.720 60.473 61.300 -0.179 0.000 1.032 56 I CB 1.990 39.854 38.000 -0.227 0.000 1.229 56 I HN 0.511 nan 8.210 nan 0.000 0.435 57 G N 1.378 110.028 108.800 -0.251 0.000 2.782 57 G HA2 0.835 4.795 3.960 0.000 0.000 0.201 57 G HA3 0.835 4.795 3.960 0.000 0.000 0.201 57 G C -0.248 174.479 174.900 -0.288 0.000 1.374 57 G CA -0.682 44.288 45.100 -0.217 0.000 1.039 57 G HN 1.459 nan 8.290 nan 0.000 0.576 58 G N -2.275 106.419 108.800 -0.177 0.000 2.353 58 G HA2 0.278 4.238 3.960 0.000 0.000 0.308 58 G HA3 0.278 4.238 3.960 0.000 0.000 0.308 58 G C -0.242 174.635 174.900 -0.038 0.000 1.418 58 G CA 0.377 45.415 45.100 -0.104 0.000 0.966 58 G HN 0.574 nan 8.290 nan 0.000 0.638 59 E N -1.134 119.073 120.200 0.011 0.000 2.538 59 E HA 0.076 4.426 4.350 0.000 0.000 0.188 59 E C -0.184 176.414 176.600 -0.003 0.000 1.014 59 E CA -0.366 56.035 56.400 0.001 0.000 1.140 59 E CB 0.429 30.138 29.700 0.015 0.000 1.262 59 E HN 0.399 nan 8.360 nan 0.000 0.488 60 D N 1.467 121.875 120.400 0.013 0.000 2.371 60 D HA 0.021 4.661 4.640 0.000 0.000 0.256 60 D C 1.045 177.327 176.300 -0.029 0.000 1.193 60 D CA 0.136 54.132 54.000 -0.006 0.000 0.881 60 D CB 1.111 41.911 40.800 -0.000 0.000 1.143 60 D HN 0.186 nan 8.370 nan 0.000 0.473 61 L N 3.709 124.898 121.223 -0.057 0.000 2.456 61 L HA -0.062 4.279 4.340 0.000 0.000 0.224 61 L C 2.229 178.995 176.870 -0.173 0.000 1.148 61 L CA 0.586 55.366 54.840 -0.100 0.000 0.825 61 L CB -0.025 41.982 42.059 -0.087 0.000 0.937 61 L HN 0.274 nan 8.230 nan 0.000 0.450 62 R N -0.444 119.968 120.500 -0.146 0.000 2.210 62 R HA 0.042 4.382 4.340 0.000 0.000 0.203 62 R C 0.517 176.644 176.300 -0.289 0.000 1.010 62 R CA -0.072 55.922 56.100 -0.176 0.000 1.008 62 R CB -0.094 30.174 30.300 -0.054 0.000 0.923 62 R HN 0.454 nan 8.270 nan 0.000 0.469 63 N N 0.097 118.656 118.700 -0.237 0.000 2.381 63 N HA 0.065 4.805 4.740 0.000 0.000 0.241 63 N C -0.965 174.244 175.510 -0.501 0.000 1.279 63 N CA 0.330 53.223 53.050 -0.262 0.000 0.896 63 N CB 0.393 38.750 38.487 -0.216 0.000 1.118 63 N HN -0.127 nan 8.380 nan 0.000 0.438 64 F N 0.622 120.434 119.950 -0.230 0.000 2.577 64 F HA 0.462 4.989 4.527 0.000 0.000 0.318 64 F C -0.715 174.883 175.800 -0.336 0.000 1.065 64 F CA -0.640 57.288 58.000 -0.121 0.000 0.929 64 F CB 1.171 40.130 39.000 -0.069 0.000 1.237 64 F HN 0.295 nan 8.300 nan 0.000 0.468 65 Y N -0.295 120.126 120.300 0.202 0.000 2.536 65 Y HA 0.604 5.154 4.550 0.000 0.000 0.347 65 Y C -0.143 175.833 175.900 0.126 0.000 1.000 65 Y CA -1.023 57.158 58.100 0.136 0.000 1.051 65 Y CB 2.459 40.964 38.460 0.075 0.000 1.259 65 Y HN 0.369 nan 8.280 nan 0.000 0.468 66 T N 3.435 118.166 114.554 0.296 0.000 2.807 66 T HA 0.500 4.850 4.350 0.000 0.000 0.279 66 T C -1.505 173.350 174.700 0.259 0.000 0.993 66 T CA -0.510 61.727 62.100 0.228 0.000 0.970 66 T CB 0.859 69.859 68.868 0.220 0.000 0.950 66 T HN 0.406 nan 8.240 nan 0.000 0.441 67 L N 5.137 126.427 121.223 0.112 0.000 2.296 67 L HA 0.754 5.094 4.340 0.000 0.000 0.286 67 L C -1.073 175.820 176.870 0.038 0.000 1.023 67 L CA -0.414 54.468 54.840 0.071 0.000 0.812 67 L CB 1.233 43.252 42.059 -0.067 0.000 1.223 67 L HN 0.410 nan 8.230 nan 0.000 0.421 68 V N 6.147 126.144 119.914 0.138 0.000 2.495 68 V HA 0.508 4.628 4.120 0.000 0.000 0.298 68 V C -0.135 176.007 176.094 0.081 0.000 1.031 68 V CA -0.520 61.820 62.300 0.066 0.000 0.871 68 V CB 1.614 33.537 31.823 0.167 0.000 0.988 68 V HN 0.868 nan 8.190 nan 0.000 0.432 69 M N 7.074 126.693 119.600 0.031 0.000 2.134 69 M HA 0.742 5.222 4.480 0.000 0.000 0.310 69 M C -1.313 174.955 176.300 -0.053 0.000 0.966 69 M CA -0.497 54.768 55.300 -0.059 0.000 0.922 69 M CB 1.417 34.065 32.600 0.081 0.000 1.537 69 M HN 0.639 nan 8.290 nan 0.000 0.424 70 V N 1.008 120.884 119.914 -0.063 0.000 3.074 70 V HA 0.724 4.844 4.120 0.000 0.000 0.314 70 V C -1.387 174.759 176.094 0.087 0.000 1.117 70 V CA -0.681 61.646 62.300 0.046 0.000 1.014 70 V CB 2.070 33.935 31.823 0.070 0.000 1.057 70 V HN 0.808 nan 8.190 nan 0.000 0.438 71 D N 2.822 123.350 120.400 0.214 0.000 2.462 71 D HA 0.517 5.157 4.640 0.000 0.000 0.245 71 D C -1.955 174.420 176.300 0.125 0.000 1.122 71 D CA -2.110 51.996 54.000 0.176 0.000 0.864 71 D CB 2.441 43.438 40.800 0.328 0.000 1.098 71 D HN 0.428 nan 8.370 nan 0.000 0.541 72 P HA 0.060 nan 4.420 nan 0.000 0.237 72 P C -0.176 177.100 177.300 -0.039 0.000 1.178 72 P CA 0.417 63.527 63.100 0.017 0.000 0.766 72 P CB 0.551 32.243 31.700 -0.013 0.000 0.876 73 D N 0.016 120.358 120.400 -0.098 0.000 2.738 73 D HA 0.148 4.788 4.640 0.000 0.000 0.246 73 D C -0.106 175.969 176.300 -0.375 0.000 1.270 73 D CA -0.135 53.699 54.000 -0.276 0.000 0.833 73 D CB 0.906 41.453 40.800 -0.422 0.000 1.040 73 D HN 0.016 nan 8.370 nan 0.000 0.487 74 V N 2.510 122.341 119.914 -0.139 0.000 2.427 74 V HA 0.188 4.308 4.120 0.000 0.000 0.286 74 V C -1.308 174.666 176.094 -0.201 0.000 1.034 74 V CA -1.329 60.920 62.300 -0.084 0.000 0.893 74 V CB 2.133 33.957 31.823 0.001 0.000 0.982 74 V HN -0.036 nan 8.190 nan 0.000 0.452 75 P HA 0.022 nan 4.420 nan 0.000 0.231 75 P C 0.312 177.608 177.300 -0.006 0.000 1.168 75 P CA 0.690 63.746 63.100 -0.073 0.000 0.779 75 P CB 0.588 32.239 31.700 -0.081 0.000 0.844 76 S N -2.148 113.476 115.700 -0.127 0.000 2.537 76 S HA 0.492 4.962 4.470 0.000 0.000 0.270 76 S C -2.632 171.848 174.600 -0.199 0.000 1.142 76 S CA -1.378 56.730 58.200 -0.152 0.000 0.870 76 S CB 1.803 64.993 63.200 -0.017 0.000 1.112 76 S HN -0.341 nan 8.310 nan 0.000 0.466 77 P HA -0.123 nan 4.420 nan 0.000 0.217 77 P C 1.573 178.827 177.300 -0.077 0.000 1.148 77 P CA 1.921 64.927 63.100 -0.158 0.000 0.828 77 P CB -0.047 31.579 31.700 -0.122 0.000 0.783 78 S N -2.741 112.931 115.700 -0.047 0.000 2.461 78 S HA 0.004 4.475 4.470 0.000 0.000 0.228 78 S C 1.092 175.690 174.600 -0.003 0.000 1.005 78 S CA 0.495 58.685 58.200 -0.018 0.000 0.942 78 S CB -0.712 62.485 63.200 -0.004 0.000 0.776 78 S HN 0.001 nan 8.310 nan 0.000 0.514 79 N N 2.135 120.834 118.700 -0.002 0.000 2.791 79 N HA 0.383 5.123 4.740 0.000 0.000 0.265 79 N C -3.157 172.358 175.510 0.009 0.000 1.580 79 N CA -1.875 51.198 53.050 0.039 0.000 0.809 79 N CB 1.512 40.052 38.487 0.088 0.000 1.178 79 N HN 0.111 nan 8.380 nan 0.000 0.499 80 P HA 0.148 nan 4.420 nan 0.000 0.214 80 P C 0.525 177.805 177.300 -0.032 0.000 1.826 80 P CA -0.106 62.950 63.100 -0.074 0.000 0.977 80 P CB -0.691 30.968 31.700 -0.068 0.000 1.930 81 H N 0.175 119.251 119.070 0.010 0.000 2.524 81 H HA 0.107 4.663 4.556 0.000 0.000 0.282 81 H C 0.708 176.061 175.328 0.042 0.000 1.016 81 H CA 0.278 56.338 56.048 0.021 0.000 1.270 81 H CB -0.087 29.683 29.762 0.013 0.000 1.394 81 H HN 0.243 nan 8.280 nan 0.000 0.568 82 L N 1.091 122.198 121.223 -0.194 0.000 2.628 82 L HA 0.149 4.489 4.340 0.000 0.000 0.229 82 L C 1.076 177.989 176.870 0.071 0.000 1.137 82 L CA -0.238 54.588 54.840 -0.023 0.000 0.909 82 L CB -0.026 41.987 42.059 -0.077 0.000 1.137 82 L HN 0.077 nan 8.230 nan 0.000 0.470 83 R N 1.997 122.524 120.500 0.046 0.000 2.504 83 R HA -0.045 4.295 4.340 0.000 0.000 0.291 83 R C -0.228 176.139 176.300 0.111 0.000 0.974 83 R CA 0.389 56.532 56.100 0.072 0.000 1.077 83 R CB 0.412 30.736 30.300 0.040 0.000 0.926 83 R HN 0.204 nan 8.270 nan 0.000 0.407 84 E N 2.665 122.953 120.200 0.145 0.000 2.250 84 E HA 0.091 4.441 4.350 0.000 0.000 0.269 84 E C -1.428 175.287 176.600 0.192 0.000 1.018 84 E CA -0.614 55.885 56.400 0.165 0.000 0.873 84 E CB 1.020 30.838 29.700 0.196 0.000 1.134 84 E HN 0.465 nan 8.360 nan 0.000 0.403 85 Y N 2.002 122.320 120.300 0.029 0.000 2.341 85 Y HA 0.290 4.840 4.550 0.000 0.000 0.340 85 Y C -0.940 174.851 175.900 -0.182 0.000 0.997 85 Y CA -0.954 57.100 58.100 -0.077 0.000 1.149 85 Y CB 0.600 38.971 38.460 -0.147 0.000 1.171 85 Y HN 0.372 nan 8.280 nan 0.000 0.494 86 L N 6.953 127.788 121.223 -0.648 0.000 2.315 86 L HA 0.197 4.537 4.340 0.000 0.000 0.283 86 L C 0.384 176.925 176.870 -0.548 0.000 1.089 86 L CA 0.472 54.936 54.840 -0.627 0.000 0.833 86 L CB 0.121 41.631 42.059 -0.915 0.000 1.170 86 L HN 0.780 nan 8.230 nan 0.000 0.442 87 H N 4.076 123.047 119.070 -0.166 0.000 2.520 87 H HA 0.094 4.650 4.556 0.000 0.000 0.279 87 H C -0.801 174.536 175.328 0.015 0.000 0.990 87 H CA 0.495 56.501 56.048 -0.070 0.000 1.288 87 H CB 0.599 30.305 29.762 -0.094 0.000 1.446 87 H HN 0.599 nan 8.280 nan 0.000 0.538 88 W N 0.651 121.908 121.300 -0.072 0.000 3.818 88 W HA 0.436 5.096 4.660 0.000 0.000 0.283 88 W C -2.152 174.327 176.519 -0.066 0.000 1.265 88 W CA -1.056 56.295 57.345 0.011 0.000 1.226 88 W CB 0.660 30.248 29.460 0.213 0.000 1.281 88 W HN -0.229 nan 8.180 nan 0.000 0.539 89 L N 6.109 127.316 121.223 -0.026 0.000 2.476 89 L HA 0.704 5.044 4.340 0.000 0.000 0.269 89 L C -1.557 175.169 176.870 -0.241 0.000 0.965 89 L CA -0.832 53.885 54.840 -0.204 0.000 0.845 89 L CB 1.758 43.680 42.059 -0.227 0.000 1.259 89 L HN 0.144 nan 8.230 nan 0.000 0.403 90 V N 2.884 122.615 119.914 -0.306 0.000 2.638 90 V HA 0.619 4.739 4.120 0.000 0.000 0.306 90 V C -0.179 175.849 176.094 -0.110 0.000 1.052 90 V CA -0.414 61.736 62.300 -0.251 0.000 0.885 90 V CB 2.124 33.684 31.823 -0.439 0.000 0.999 90 V HN 0.795 nan 8.190 nan 0.000 0.424 91 T N 1.203 115.718 114.554 -0.064 0.000 2.901 91 T HA 0.499 4.849 4.350 0.000 0.000 0.293 91 T C -0.762 173.935 174.700 -0.004 0.000 1.084 91 T CA -0.166 61.917 62.100 -0.029 0.000 1.008 91 T CB 1.265 70.083 68.868 -0.083 0.000 1.170 91 T HN 0.859 nan 8.240 nan 0.000 0.509 92 D N 1.084 121.495 120.400 0.018 0.000 2.723 92 D HA -0.140 4.500 4.640 0.000 0.000 0.236 92 D C -0.240 176.247 176.300 0.311 0.000 1.138 92 D CA 0.684 54.724 54.000 0.065 0.000 0.676 92 D CB -1.421 39.273 40.800 -0.178 0.000 1.069 92 D HN 0.530 nan 8.370 nan 0.000 0.430 93 I N 0.763 121.516 120.570 0.305 0.000 2.452 93 I HA 0.138 4.308 4.170 0.000 0.000 0.287 93 I C -1.839 174.480 176.117 0.336 0.000 1.079 93 I CA -1.544 59.928 61.300 0.287 0.000 1.387 93 I CB 0.591 38.703 38.000 0.187 0.000 1.404 93 I HN -0.258 nan 8.210 nan 0.000 0.522 94 P HA 0.057 nan 4.420 nan 0.000 0.268 94 P C -0.442 176.824 177.300 -0.057 0.000 1.205 94 P CA -0.305 62.734 63.100 -0.102 0.000 0.771 94 P CB 0.594 32.242 31.700 -0.087 0.000 0.858 95 A N 3.421 126.209 122.820 -0.053 0.000 2.587 95 A HA 0.226 4.546 4.320 0.000 0.000 0.235 95 A C 1.220 178.719 177.584 -0.142 0.000 1.044 95 A CA 1.356 53.384 52.037 -0.015 0.000 0.754 95 A CB -1.241 17.794 19.000 0.058 0.000 0.968 95 A HN 0.976 nan 8.150 nan 0.000 0.509 96 T N -1.009 113.429 114.554 -0.193 0.000 5.334 96 T HA -0.280 4.070 4.350 0.000 0.000 0.288 96 T C 0.708 175.285 174.700 -0.204 0.000 1.733 96 T CA 2.815 64.804 62.100 -0.184 0.000 2.925 96 T CB -2.820 65.959 68.868 -0.149 0.000 1.649 96 T HN 2.445 nan 8.240 nan 0.000 1.007 97 T N -1.680 112.747 114.554 -0.212 0.000 2.124 97 T HA 0.775 5.125 4.350 0.000 0.000 0.184 97 T C 1.086 175.719 174.700 -0.112 0.000 0.688 97 T CA 0.349 62.289 62.100 -0.266 0.000 1.680 97 T CB 1.253 69.834 68.868 -0.480 0.000 3.188 97 T HN 1.833 nan 8.240 nan 0.000 0.398 98 G N -0.569 108.241 108.800 0.017 0.000 2.441 98 G HA2 0.418 4.379 3.960 0.000 0.000 0.294 98 G HA3 0.418 4.379 3.960 0.000 0.000 0.294 98 G C 0.585 175.571 174.900 0.142 0.000 1.393 98 G CA 0.271 45.414 45.100 0.072 0.000 0.796 98 G HN 0.799 nan 8.290 nan 0.000 0.494 99 T N -2.533 112.065 114.554 0.075 0.000 2.803 99 T HA -0.133 4.217 4.350 0.000 0.000 0.269 99 T C 2.172 176.935 174.700 0.106 0.000 1.052 99 T CA 2.533 64.655 62.100 0.036 0.000 1.136 99 T CB -0.576 68.257 68.868 -0.059 0.000 0.864 99 T HN 0.440 nan 8.240 nan 0.000 0.467 100 T N 1.097 115.734 114.554 0.139 0.000 2.897 100 T HA 0.013 4.363 4.350 0.000 0.000 0.271 100 T C 0.852 175.491 174.700 -0.102 0.000 1.084 100 T CA 1.026 63.146 62.100 0.033 0.000 1.123 100 T CB -0.495 68.385 68.868 0.021 0.000 0.865 100 T HN 0.511 nan 8.240 nan 0.000 0.496 101 F N 0.249 120.218 119.950 0.032 0.000 2.695 101 F HA 0.392 4.919 4.527 0.000 0.000 0.303 101 F C 1.677 177.511 175.800 0.058 0.000 1.091 101 F CA -0.685 57.340 58.000 0.042 0.000 1.300 101 F CB 0.059 39.082 39.000 0.039 0.000 1.071 101 F HN 0.098 nan 8.300 nan 0.000 0.578 102 G N -0.620 108.283 108.800 0.170 0.000 2.736 102 G HA2 0.186 4.146 3.960 0.000 0.000 0.229 102 G HA3 0.186 4.146 3.960 0.000 0.000 0.229 102 G C -1.059 173.869 174.900 0.046 0.000 1.380 102 G CA -0.423 44.745 45.100 0.113 0.000 1.040 102 G HN 0.004 nan 8.290 nan 0.000 0.568 103 N N 0.138 118.844 118.700 0.010 0.000 2.524 103 N HA 0.154 4.894 4.740 0.000 0.000 0.261 103 N C -1.001 174.501 175.510 -0.013 0.000 0.998 103 N CA -0.453 52.592 53.050 -0.009 0.000 0.915 103 N CB 1.689 40.152 38.487 -0.039 0.000 1.187 103 N HN 0.507 nan 8.380 nan 0.000 0.507 104 E N 3.938 124.155 120.200 0.029 0.000 1.985 104 E HA 0.028 4.378 4.350 0.000 0.000 0.268 104 E C 1.347 177.982 176.600 0.059 0.000 1.219 104 E CA 0.001 56.446 56.400 0.076 0.000 0.942 104 E CB -0.049 29.765 29.700 0.190 0.000 1.045 104 E HN 0.704 nan 8.360 nan 0.000 0.413 105 I N 1.233 121.811 120.570 0.015 0.000 3.645 105 I HA 0.174 4.344 4.170 0.000 0.000 0.300 105 I C -0.239 175.892 176.117 0.025 0.000 1.260 105 I CA -0.217 61.088 61.300 0.008 0.000 1.365 105 I CB 0.778 38.760 38.000 -0.031 0.000 1.077 105 I HN 0.086 nan 8.210 nan 0.000 0.439 106 V N 2.784 122.726 119.914 0.047 0.000 2.447 106 V HA 0.285 4.405 4.120 0.000 0.000 0.292 106 V C 0.351 176.580 176.094 0.224 0.000 1.021 106 V CA -0.571 61.767 62.300 0.063 0.000 0.850 106 V CB 1.396 33.193 31.823 -0.044 0.000 1.005 106 V HN 0.470 nan 8.190 nan 0.000 0.426 107 S N 4.702 120.525 115.700 0.206 0.000 2.573 107 S HA 0.216 4.686 4.470 0.000 0.000 0.277 107 S C -0.317 174.436 174.600 0.256 0.000 1.346 107 S CA -0.052 58.314 58.200 0.275 0.000 1.034 107 S CB 0.270 63.568 63.200 0.164 0.000 0.879 107 S HN 0.723 nan 8.310 nan 0.000 0.528 108 Y N 1.733 121.992 120.300 -0.070 0.000 2.569 108 Y HA 0.233 4.783 4.550 0.000 0.000 0.332 108 Y C 0.431 176.274 175.900 -0.095 0.000 1.120 108 Y CA 0.178 58.046 58.100 -0.386 0.000 1.416 108 Y CB 0.236 38.094 38.460 -1.002 0.000 1.210 108 Y HN 0.880 nan 8.280 nan 0.000 0.528 109 E N 7.135 127.122 120.200 -0.356 0.000 2.133 109 E HA 0.151 4.501 4.350 0.000 0.000 0.274 109 E C -0.863 175.518 176.600 -0.366 0.000 0.930 109 E CA -0.973 55.328 56.400 -0.165 0.000 0.770 109 E CB 0.495 30.224 29.700 0.047 0.000 1.104 109 E HN 0.816 nan 8.360 nan 0.000 0.403 110 N N 4.586 123.163 118.700 -0.204 0.000 2.497 110 N HA 0.142 4.882 4.740 0.000 0.000 0.268 110 N C -2.431 173.019 175.510 -0.100 0.000 1.171 110 N CA -1.205 51.763 53.050 -0.137 0.000 0.948 110 N CB 0.659 39.209 38.487 0.104 0.000 1.069 110 N HN 0.207 nan 8.380 nan 0.000 0.460 111 P HA 0.040 nan 4.420 nan 0.000 0.264 111 P C -0.719 176.514 177.300 -0.112 0.000 1.193 111 P CA 0.163 63.137 63.100 -0.210 0.000 0.763 111 P CB 0.545 32.092 31.700 -0.255 0.000 0.810 112 S N 3.698 119.324 115.700 -0.122 0.000 2.204 112 S HA 0.300 4.770 4.470 0.000 0.000 0.147 112 S C -2.459 172.016 174.600 -0.208 0.000 1.711 112 S CA -0.957 57.164 58.200 -0.130 0.000 1.274 112 S CB -0.036 63.110 63.200 -0.089 0.000 1.257 112 S HN 0.347 nan 8.310 nan 0.000 0.404 113 P HA 0.100 nan 4.420 nan 0.000 0.264 113 P C 0.892 178.028 177.300 -0.273 0.000 1.193 113 P CA 0.046 62.800 63.100 -0.576 0.000 0.763 113 P CB 0.616 31.890 31.700 -0.709 0.000 0.810 114 T N 0.243 114.693 114.554 -0.174 0.000 2.939 114 T HA 0.354 4.704 4.350 0.000 0.000 0.254 114 T C 0.678 175.379 174.700 0.002 0.000 1.041 114 T CA 0.489 62.557 62.100 -0.053 0.000 1.142 114 T CB 0.103 68.959 68.868 -0.020 0.000 0.874 114 T HN 0.545 nan 8.240 nan 0.000 0.452 115 A N -0.175 122.694 122.820 0.081 0.000 2.572 115 A HA 0.746 5.066 4.320 0.000 0.000 0.295 115 A C 0.324 178.027 177.584 0.197 0.000 1.072 115 A CA -0.249 51.848 52.037 0.101 0.000 0.691 115 A CB 0.936 19.981 19.000 0.075 0.000 1.291 115 A HN 1.357 nan 8.150 nan 0.000 0.404 116 G N -0.477 108.400 108.800 0.127 0.000 2.855 116 G HA2 0.021 3.981 3.960 0.000 0.000 0.352 116 G HA3 0.021 3.981 3.960 0.000 0.000 0.352 116 G C -0.428 174.596 174.900 0.207 0.000 1.415 116 G CA -0.188 44.990 45.100 0.129 0.000 0.871 116 G HN 1.360 nan 8.290 nan 0.000 0.543 117 I N 1.823 122.486 120.570 0.156 0.000 2.312 117 I HA 0.285 4.455 4.170 0.000 0.000 0.291 117 I C 0.706 176.946 176.117 0.205 0.000 1.031 117 I CA -0.436 60.967 61.300 0.173 0.000 1.293 117 I CB 0.701 38.767 38.000 0.109 0.000 1.403 117 I HN 0.395 nan 8.210 nan 0.000 0.484 118 H N 6.386 125.466 119.070 0.016 0.000 2.467 118 H HA 0.436 4.992 4.556 0.000 0.000 0.331 118 H C -0.359 174.969 175.328 -0.000 0.000 1.120 118 H CA -0.976 55.069 56.048 -0.004 0.000 1.270 118 H CB 1.431 31.178 29.762 -0.026 0.000 1.466 118 H HN 0.422 nan 8.280 nan 0.000 0.504 119 R N 1.761 122.306 120.500 0.075 0.000 2.308 119 R HA 0.297 4.637 4.340 0.000 0.000 0.305 119 R C -0.805 175.473 176.300 -0.038 0.000 1.053 119 R CA -0.561 55.570 56.100 0.052 0.000 0.957 119 R CB 1.108 31.357 30.300 -0.086 0.000 1.022 119 R HN 0.258 nan 8.270 nan 0.000 0.461 120 V N 4.398 124.210 119.914 -0.171 0.000 2.357 120 V HA 0.302 4.422 4.120 0.000 0.000 0.284 120 V C -0.286 175.636 176.094 -0.286 0.000 1.018 120 V CA -0.787 61.264 62.300 -0.416 0.000 0.841 120 V CB 1.673 32.920 31.823 -0.959 0.000 0.991 120 V HN 0.452 nan 8.190 nan 0.000 0.437 121 V N 5.275 125.050 119.914 -0.233 0.000 2.448 121 V HA 0.548 4.668 4.120 0.000 0.000 0.295 121 V C -0.649 175.326 176.094 -0.199 0.000 1.025 121 V CA -0.554 61.710 62.300 -0.061 0.000 0.859 121 V CB 1.416 33.257 31.823 0.030 0.000 0.988 121 V HN 0.642 nan 8.190 nan 0.000 0.431 122 F N 5.058 125.125 119.950 0.195 0.000 2.420 122 F HA 0.740 5.267 4.527 0.000 0.000 0.342 122 F C -0.029 175.831 175.800 0.101 0.000 1.113 122 F CA -0.650 57.453 58.000 0.172 0.000 1.059 122 F CB 1.398 40.517 39.000 0.199 0.000 1.128 122 F HN 0.249 nan 8.300 nan 0.000 0.475 123 I N 4.262 124.952 120.570 0.199 0.000 2.533 123 I HA 0.384 4.554 4.170 0.000 0.000 0.290 123 I C -1.273 174.810 176.117 -0.056 0.000 1.056 123 I CA -0.689 60.610 61.300 -0.003 0.000 1.057 123 I CB 1.994 39.973 38.000 -0.035 0.000 1.240 123 I HN 0.353 nan 8.210 nan 0.000 0.423 124 L N 6.662 127.752 121.223 -0.222 0.000 2.329 124 L HA 0.688 5.028 4.340 0.000 0.000 0.279 124 L C -1.462 175.232 176.870 -0.292 0.000 1.014 124 L CA -0.039 54.736 54.840 -0.109 0.000 0.814 124 L CB 0.958 43.000 42.059 -0.028 0.000 1.257 124 L HN 0.333 nan 8.230 nan 0.000 0.424 125 F N 3.136 123.194 119.950 0.179 0.000 2.563 125 F HA 0.585 5.112 4.527 0.000 0.000 0.316 125 F C 0.082 175.990 175.800 0.178 0.000 1.076 125 F CA -0.751 57.343 58.000 0.158 0.000 0.921 125 F CB 1.616 40.683 39.000 0.112 0.000 1.209 125 F HN 0.339 nan 8.300 nan 0.000 0.462 126 R N 1.981 122.618 120.500 0.227 0.000 2.297 126 R HA 0.366 4.706 4.340 0.000 0.000 0.308 126 R C -0.789 175.461 176.300 -0.083 0.000 1.029 126 R CA -0.395 55.583 56.100 -0.204 0.000 0.929 126 R CB 0.847 31.001 30.300 -0.244 0.000 1.046 126 R HN 0.758 nan 8.270 nan 0.000 0.461 127 Q N 2.931 122.646 119.800 -0.141 0.000 2.260 127 Q HA 0.134 4.474 4.340 0.000 0.000 0.238 127 Q C 0.943 176.911 176.000 -0.054 0.000 0.948 127 Q CA -0.536 55.230 55.803 -0.061 0.000 0.895 127 Q CB 1.402 30.114 28.738 -0.043 0.000 1.218 127 Q HN 0.591 nan 8.270 nan 0.000 0.470 128 L N 0.113 121.314 121.223 -0.036 0.000 2.141 128 L HA 0.030 4.370 4.340 0.000 0.000 0.209 128 L C 0.748 177.611 176.870 -0.011 0.000 1.094 128 L CA 1.227 56.053 54.840 -0.023 0.000 0.763 128 L CB -0.141 41.906 42.059 -0.020 0.000 0.908 128 L HN 0.850 nan 8.230 nan 0.000 0.437 129 G N -1.417 107.370 108.800 -0.021 0.000 2.550 129 G HA2 0.252 4.212 3.960 0.000 0.000 0.293 129 G HA3 0.252 4.212 3.960 0.000 0.000 0.293 129 G C -1.270 173.558 174.900 -0.119 0.000 1.402 129 G CA -0.774 44.314 45.100 -0.019 0.000 0.784 129 G HN -0.142 nan 8.290 nan 0.000 0.482 130 R N 0.444 120.793 120.500 -0.252 0.000 2.537 130 R HA 0.255 4.595 4.340 0.000 0.000 0.280 130 R C 0.047 176.145 176.300 -0.338 0.000 1.058 130 R CA 0.414 56.191 56.100 -0.539 0.000 1.057 130 R CB 0.057 29.902 30.300 -0.757 0.000 0.973 130 R HN 0.680 nan 8.270 nan 0.000 0.438 131 Q N 0.902 120.489 119.800 -0.354 0.000 2.461 131 Q HA -0.152 4.188 4.340 0.000 0.000 0.298 131 Q C 0.000 175.807 176.000 -0.321 0.000 1.399 131 Q CA 1.191 56.799 55.803 -0.324 0.000 0.778 131 Q CB -1.356 27.227 28.738 -0.258 0.000 1.130 131 Q HN 0.950 nan 8.270 nan 0.000 0.407 132 T N -5.400 108.963 114.554 -0.319 0.000 3.004 132 T HA 0.358 4.708 4.350 0.000 0.000 0.266 132 T C 0.430 174.920 174.700 -0.349 0.000 0.986 132 T CA 0.130 62.099 62.100 -0.219 0.000 0.902 132 T CB 0.734 69.550 68.868 -0.088 0.000 1.118 132 T HN 0.067 nan 8.240 nan 0.000 0.522 133 V N 2.151 121.707 119.914 -0.597 0.000 2.435 133 V HA 0.583 4.703 4.120 0.000 0.000 0.290 133 V C -1.134 174.489 176.094 -0.786 0.000 1.030 133 V CA -1.019 60.740 62.300 -0.902 0.000 0.881 133 V CB 0.871 32.364 31.823 -0.551 0.000 0.983 133 V HN 0.381 nan 8.190 nan 0.000 0.445 134 Y N 1.686 121.620 120.300 -0.609 0.000 2.549 134 Y HA 0.737 5.287 4.550 0.000 0.000 0.339 134 Y C 0.600 176.500 175.900 0.000 0.000 1.053 134 Y CA -0.775 57.236 58.100 -0.149 0.000 1.105 134 Y CB 1.606 40.077 38.460 0.018 0.000 1.258 134 Y HN 0.707 nan 8.280 nan 0.000 0.478 135 A N 3.123 126.059 122.820 0.192 0.000 2.407 135 A HA 0.477 4.797 4.320 0.000 0.000 0.248 135 A C -2.129 175.540 177.584 0.142 0.000 1.082 135 A CA -1.084 51.024 52.037 0.119 0.000 0.785 135 A CB -0.615 18.420 19.000 0.059 0.000 1.020 135 A HN 0.523 nan 8.150 nan 0.000 0.489 136 P HA 0.267 nan 4.420 nan 0.000 0.279 136 P C 0.878 178.083 177.300 -0.159 0.000 1.282 136 P CA 0.160 63.253 63.100 -0.011 0.000 0.788 136 P CB 0.586 32.311 31.700 0.042 0.000 1.139 137 G N -1.642 106.902 108.800 -0.425 0.000 2.623 137 G HA2 0.188 4.148 3.960 0.000 0.000 0.214 137 G HA3 0.188 4.148 3.960 0.000 0.000 0.214 137 G C -0.205 174.657 174.900 -0.063 0.000 1.138 137 G CA 0.010 44.904 45.100 -0.343 0.000 0.794 137 G HN 0.679 nan 8.290 nan 0.000 0.535 138 W N -2.896 118.419 121.300 0.025 0.000 2.895 138 W HA 0.669 5.329 4.660 0.000 0.000 0.377 138 W C 0.557 177.028 176.519 -0.081 0.000 1.191 138 W CA -1.220 56.113 57.345 -0.021 0.000 1.179 138 W CB 0.600 30.058 29.460 -0.003 0.000 1.469 138 W HN -0.300 nan 8.180 nan 0.000 0.577 139 R N -0.019 120.539 120.500 0.096 0.000 2.156 139 R HA 0.030 4.370 4.340 0.000 0.000 0.207 139 R C 0.805 176.952 176.300 -0.255 0.000 1.040 139 R CA 0.338 56.251 56.100 -0.312 0.000 1.013 139 R CB -0.050 29.785 30.300 -0.773 0.000 0.931 139 R HN 0.488 nan 8.270 nan 0.000 0.465 140 Q N 1.126 120.990 119.800 0.105 0.000 2.417 140 Q HA 0.034 4.374 4.340 0.000 0.000 0.241 140 Q C -0.436 175.768 176.000 0.339 0.000 1.008 140 Q CA 0.081 56.023 55.803 0.232 0.000 0.901 140 Q CB 0.040 28.919 28.738 0.235 0.000 1.259 140 Q HN 0.184 nan 8.270 nan 0.000 0.489 141 N N -0.863 117.990 118.700 0.255 0.000 2.708 141 N HA -0.244 4.496 4.740 0.000 0.000 0.249 141 N C -1.021 174.623 175.510 0.223 0.000 1.097 141 N CA 0.419 53.611 53.050 0.236 0.000 0.710 141 N CB -1.307 37.336 38.487 0.259 0.000 1.032 141 N HN 0.542 nan 8.380 nan 0.000 0.551 142 F N 1.578 121.546 119.950 0.030 0.000 2.518 142 F HA 0.233 4.760 4.527 0.000 0.000 0.359 142 F C 0.654 176.450 175.800 -0.007 0.000 1.118 142 F CA -0.265 57.709 58.000 -0.044 0.000 1.287 142 F CB 0.523 39.442 39.000 -0.135 0.000 1.132 142 F HN 0.037 nan 8.300 nan 0.000 0.587 143 N N 4.000 122.337 118.700 -0.605 0.000 2.524 143 N HA 0.127 4.868 4.740 0.000 0.000 0.261 143 N C 0.305 175.536 175.510 -0.466 0.000 0.998 143 N CA -0.105 52.730 53.050 -0.358 0.000 0.915 143 N CB 1.544 39.918 38.487 -0.188 0.000 1.187 143 N HN 0.745 nan 8.380 nan 0.000 0.507 144 T N 2.706 117.162 114.554 -0.164 0.000 2.720 144 T HA -0.092 4.258 4.350 0.000 0.000 0.268 144 T C 1.825 176.566 174.700 0.068 0.000 1.037 144 T CA 1.227 63.356 62.100 0.049 0.000 1.144 144 T CB 0.173 69.190 68.868 0.249 0.000 0.864 144 T HN 0.493 nan 8.240 nan 0.000 0.444 145 R N 0.823 121.343 120.500 0.033 0.000 2.080 145 R HA -0.083 4.257 4.340 0.000 0.000 0.236 145 R C 2.631 178.907 176.300 -0.040 0.000 1.137 145 R CA 1.545 57.657 56.100 0.021 0.000 0.943 145 R CB -0.187 30.123 30.300 0.016 0.000 0.846 145 R HN 0.528 nan 8.270 nan 0.000 0.431 146 E N -0.329 119.823 120.200 -0.081 0.000 2.110 146 E HA -0.213 4.137 4.350 0.000 0.000 0.193 146 E C 1.781 178.298 176.600 -0.139 0.000 0.988 146 E CA 1.030 57.359 56.400 -0.118 0.000 0.804 146 E CB -0.172 29.447 29.700 -0.135 0.000 0.745 146 E HN 0.232 nan 8.360 nan 0.000 0.458 147 F N 1.805 121.570 119.950 -0.309 0.000 2.075 147 F HA -0.207 4.320 4.527 0.000 0.000 0.297 147 F C 2.321 178.025 175.800 -0.160 0.000 1.113 147 F CA 1.578 59.435 58.000 -0.238 0.000 1.218 147 F CB -0.445 38.385 39.000 -0.283 0.000 0.984 147 F HN -0.066 nan 8.300 nan 0.000 0.472 148 A N -0.309 122.403 122.820 -0.179 0.000 1.908 148 A HA -0.274 4.046 4.320 0.000 0.000 0.218 148 A C 2.145 179.569 177.584 -0.267 0.000 1.181 148 A CA 2.022 53.846 52.037 -0.356 0.000 0.627 148 A CB -1.052 17.772 19.000 -0.292 0.000 0.818 148 A HN 0.572 nan 8.150 nan 0.000 0.445 149 E N -0.328 119.750 120.200 -0.202 0.000 2.047 149 E HA -0.128 4.222 4.350 0.000 0.000 0.191 149 E C 1.806 178.250 176.600 -0.259 0.000 0.987 149 E CA 1.261 57.553 56.400 -0.179 0.000 0.799 149 E CB -0.241 29.377 29.700 -0.137 0.000 0.752 149 E HN 0.646 nan 8.360 nan 0.000 0.449 150 I N -0.212 120.125 120.570 -0.387 0.000 2.286 150 I HA -0.255 3.915 4.170 0.000 0.000 0.248 150 I C 0.991 176.705 176.117 -0.672 0.000 1.115 150 I CA 1.057 62.013 61.300 -0.574 0.000 1.392 150 I CB 0.017 37.542 38.000 -0.791 0.000 1.065 150 I HN 0.222 nan 8.210 nan 0.000 0.418 151 Y N 0.679 120.756 120.300 -0.371 0.000 2.571 151 Y HA 0.222 4.772 4.550 0.000 0.000 0.275 151 Y C 0.554 176.298 175.900 -0.260 0.000 1.179 151 Y CA -0.850 57.042 58.100 -0.347 0.000 1.242 151 Y CB -0.777 37.361 38.460 -0.538 0.000 1.126 151 Y HN 0.132 nan 8.280 nan 0.000 0.524 152 N N 0.749 119.374 118.700 -0.126 0.000 2.714 152 N HA -0.227 4.513 4.740 0.000 0.000 0.252 152 N C 0.340 175.810 175.510 -0.068 0.000 1.014 152 N CA 0.769 53.768 53.050 -0.084 0.000 0.735 152 N CB -1.272 37.184 38.487 -0.052 0.000 0.924 152 N HN 0.488 nan 8.380 nan 0.000 0.540 153 L N -0.922 120.231 121.223 -0.116 0.000 2.592 153 L HA 0.118 4.458 4.340 0.000 0.000 0.227 153 L C 1.866 178.779 176.870 0.072 0.000 1.127 153 L CA 0.606 55.399 54.840 -0.078 0.000 0.884 153 L CB -0.353 41.499 42.059 -0.345 0.000 1.065 153 L HN 0.491 nan 8.230 nan 0.000 0.457 154 G N 1.173 109.996 108.800 0.039 0.000 2.594 154 G HA2 -0.325 3.635 3.960 0.000 0.000 0.297 154 G HA3 -0.325 3.635 3.960 0.000 0.000 0.297 154 G C -0.078 174.940 174.900 0.197 0.000 1.273 154 G CA -0.135 45.022 45.100 0.095 0.000 0.974 154 G HN 0.113 nan 8.290 nan 0.000 0.552 155 L N 2.208 123.544 121.223 0.189 0.000 2.399 155 L HA 0.411 4.751 4.340 0.000 0.000 0.266 155 L C -1.659 175.278 176.870 0.111 0.000 1.114 155 L CA -1.802 53.145 54.840 0.179 0.000 0.804 155 L CB 1.236 43.391 42.059 0.160 0.000 1.146 155 L HN 0.328 nan 8.230 nan 0.000 0.451 156 P HA -0.059 nan 4.420 nan 0.000 0.268 156 P C 0.424 177.515 177.300 -0.348 0.000 1.208 156 P CA -0.100 62.537 63.100 -0.772 0.000 0.777 156 P CB 0.583 31.482 31.700 -1.335 0.000 0.875 157 V N -1.080 118.723 119.914 -0.186 0.000 3.661 157 V HA 0.660 4.780 4.120 0.000 0.000 0.271 157 V C 0.417 176.591 176.094 0.133 0.000 1.315 157 V CA 0.635 62.982 62.300 0.079 0.000 1.072 157 V CB -0.607 31.300 31.823 0.139 0.000 0.830 157 V HN 0.607 nan 8.190 nan 0.000 0.443 158 A N -0.467 122.367 122.820 0.023 0.000 2.599 158 A HA 0.956 5.276 4.320 0.000 0.000 0.294 158 A C -0.834 176.781 177.584 0.051 0.000 1.055 158 A CA 0.007 52.123 52.037 0.132 0.000 0.683 158 A CB 1.257 20.290 19.000 0.055 0.000 1.278 158 A HN 1.776 nan 8.150 nan 0.000 0.412 159 A N 0.024 122.976 122.820 0.220 0.000 2.594 159 A HA 0.844 5.164 4.320 0.000 0.000 0.296 159 A C -1.535 176.225 177.584 0.294 0.000 1.061 159 A CA -0.118 52.052 52.037 0.221 0.000 0.689 159 A CB 1.246 20.367 19.000 0.202 0.000 1.280 159 A HN 2.295 nan 8.150 nan 0.000 0.406 160 V N 2.022 122.141 119.914 0.342 0.000 3.147 160 V HA 0.922 5.042 4.120 0.000 0.000 0.306 160 V C -1.910 174.499 176.094 0.526 0.000 1.209 160 V CA -0.568 61.949 62.300 0.361 0.000 1.023 160 V CB 2.249 34.215 31.823 0.238 0.000 1.059 160 V HN 1.782 nan 8.190 nan 0.000 0.435 161 F N 4.840 124.968 119.950 0.297 0.000 2.641 161 F HA 0.869 5.396 4.527 0.000 0.000 0.308 161 F C -1.491 174.484 175.800 0.292 0.000 1.105 161 F CA -1.001 57.151 58.000 0.253 0.000 0.964 161 F CB 1.199 40.268 39.000 0.115 0.000 1.294 161 F HN 0.670 nan 8.300 nan 0.000 0.442 162 Y N 0.468 120.891 120.300 0.205 0.000 2.659 162 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 162 Y C -1.431 174.611 175.900 0.235 0.000 1.064 162 Y CA -1.676 56.455 58.100 0.051 0.000 1.141 162 Y CB 1.170 39.687 38.460 0.095 0.000 1.316 162 Y HN 0.723 nan 8.280 nan 0.000 0.509 163 N N 0.287 119.198 118.700 0.351 0.000 2.405 163 N HA 0.596 5.336 4.740 0.000 0.000 0.299 163 N C -1.466 174.216 175.510 0.287 0.000 1.075 163 N CA -0.735 52.479 53.050 0.273 0.000 0.884 163 N CB 1.778 40.402 38.487 0.229 0.000 1.194 163 N HN 0.614 nan 8.380 nan 0.000 0.491 164 S N 0.787 116.600 115.700 0.187 0.000 2.549 164 S HA 0.414 4.884 4.470 0.000 0.000 0.280 164 S C -1.857 172.779 174.600 0.059 0.000 1.109 164 S CA -0.722 57.558 58.200 0.132 0.000 0.905 164 S CB 1.041 64.313 63.200 0.120 0.000 1.081 164 S HN 0.603 nan 8.310 nan 0.000 0.477 165 Q N 2.368 122.180 119.800 0.019 0.000 2.353 165 Q HA 0.470 4.810 4.340 0.000 0.000 0.275 165 Q C -0.833 175.148 176.000 -0.032 0.000 1.029 165 Q CA -1.152 54.650 55.803 -0.002 0.000 0.848 165 Q CB 1.224 29.986 28.738 0.040 0.000 1.390 165 Q HN 0.764 nan 8.270 nan 0.000 0.401 166 R N 1.517 121.985 120.500 -0.054 0.000 2.566 166 R HA 0.010 4.350 4.340 0.000 0.000 0.273 166 R C -0.697 175.586 176.300 -0.027 0.000 0.981 166 R CA 0.397 56.467 56.100 -0.049 0.000 1.091 166 R CB 0.340 30.612 30.300 -0.047 0.000 0.924 166 R HN 0.645 nan 8.270 nan 0.000 0.411 167 E N 0.000 120.182 120.200 -0.029 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 167 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440