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 3npf_1_B DATA FIRST_RESID 30 DATA SEQUENCE DSAYGVVHIS VCNLREEGKF TSGXSTQALL GXPVKVLQYN GWYEIQTPDD DATA SEQUENCE YTGWVHRXVI TPXSKERYDE WNRAEKIVVT SHYGFAYEKP DESSQPVSDV DATA SEQUENCE VAGNRLKWEG SKGHFYQVSY PDGRKAYLSK SISQPEAGWR ASLKQDVESI DATA SEQUENCE IETAYSXXGI PYLWAGTSSK GVDXSGLVRT VLFXHDIIIP RDASQQAYVG DATA SEQUENCE EHIDIAPDFS NVKRGDLVFF GRKATAERKE GISHVGIYLG NKQFIHALGD DATA SEQUENCE VHVSSXNPAD QNYDEFNTKR LLFAVRFLPY INKEKGXNTT NKNPFYQ 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.295 176.300 -0.008 0.000 2.045 30 D CA 0.000 54.005 54.000 0.008 0.000 0.868 30 D CB 0.000 40.801 40.800 0.002 0.000 0.688 31 S N 0.098 115.791 115.700 -0.013 0.000 2.533 31 S HA 0.586 5.056 4.470 -0.000 0.000 0.282 31 S C 1.030 175.563 174.600 -0.112 0.000 1.304 31 S CA 0.519 58.693 58.200 -0.043 0.000 1.063 31 S CB 1.537 64.701 63.200 -0.061 0.000 0.881 31 S HN 1.562 nan 8.310 nan 0.000 0.493 32 A N 2.417 125.134 122.820 -0.171 0.000 2.382 32 A HA 0.482 4.802 4.320 -0.000 0.000 0.228 32 A C -0.347 176.741 177.584 -0.827 0.000 1.217 32 A CA -0.201 51.565 52.037 -0.451 0.000 0.923 32 A CB 0.076 18.769 19.000 -0.511 0.000 0.979 32 A HN 0.806 nan 8.150 nan 0.000 0.515 33 Y N -1.676 118.479 120.300 -0.241 0.000 2.581 33 Y HA 0.648 5.198 4.550 -0.000 0.000 0.345 33 Y C 0.553 176.363 175.900 -0.151 0.000 1.036 33 Y CA -0.474 57.439 58.100 -0.312 0.000 1.042 33 Y CB 2.005 40.136 38.460 -0.549 0.000 1.289 33 Y HN 0.190 nan 8.280 nan 0.000 0.471 34 G N -0.126 108.752 108.800 0.129 0.000 2.608 34 G HA2 0.612 4.571 3.960 -0.000 0.000 0.291 34 G HA3 0.612 4.571 3.960 -0.000 0.000 0.291 34 G C -2.376 172.572 174.900 0.080 0.000 1.425 34 G CA -0.806 44.321 45.100 0.045 0.000 0.787 34 G HN 0.463 nan 8.290 nan 0.000 0.484 35 V N 0.043 119.901 119.914 -0.094 0.000 2.686 35 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 35 V C 0.153 176.119 176.094 -0.214 0.000 1.065 35 V CA -0.792 61.373 62.300 -0.225 0.000 0.894 35 V CB 1.703 33.163 31.823 -0.605 0.000 1.004 35 V HN 0.717 nan 8.190 nan 0.000 0.424 36 V N 4.674 124.480 119.914 -0.180 0.000 2.585 36 V HA 0.109 4.228 4.120 -0.000 0.000 0.296 36 V C 1.180 177.188 176.094 -0.143 0.000 1.035 36 V CA 0.201 62.394 62.300 -0.179 0.000 1.084 36 V CB 0.303 32.055 31.823 -0.118 0.000 0.953 36 V HN 1.112 nan 8.190 nan 0.000 0.483 37 H N 4.423 123.458 119.070 -0.058 0.000 2.662 37 H HA 0.438 4.994 4.556 -0.001 0.000 0.268 37 H C -0.039 175.346 175.328 0.096 0.000 1.152 37 H CA -0.417 55.634 56.048 0.006 0.000 1.072 37 H CB 0.401 30.160 29.762 -0.006 0.000 1.660 37 H HN 0.634 nan 8.280 nan 0.000 0.584 38 I N -1.384 119.222 120.570 0.061 0.000 2.957 38 I HA 0.419 4.589 4.170 -0.000 0.000 0.310 38 I C 1.472 177.624 176.117 0.058 0.000 1.063 38 I CA -0.829 60.533 61.300 0.105 0.000 1.033 38 I CB 2.353 40.378 38.000 0.042 0.000 1.230 38 I HN -0.010 nan 8.210 nan 0.000 0.447 39 S N 2.708 118.445 115.700 0.063 0.000 2.365 39 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 39 S C 0.708 175.312 174.600 0.007 0.000 1.039 39 S CA 0.993 59.210 58.200 0.029 0.000 1.033 39 S CB -0.571 62.636 63.200 0.012 0.000 0.887 39 S HN 0.569 nan 8.310 nan 0.000 0.447 40 V N 1.873 121.789 119.914 0.003 0.000 2.612 40 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 40 V C 0.012 176.103 176.094 -0.006 0.000 1.059 40 V CA -0.987 61.309 62.300 -0.008 0.000 0.886 40 V CB 0.943 32.767 31.823 0.001 0.000 1.007 40 V HN 0.805 nan 8.190 nan 0.000 0.426 41 C N 2.810 122.100 119.300 -0.016 0.000 2.358 41 C HA 0.743 5.203 4.460 -0.000 0.000 0.354 41 C C -0.224 174.785 174.990 0.033 0.000 1.183 41 C CA -0.658 58.360 59.018 -0.000 0.000 2.150 41 C CB 1.247 28.970 27.740 -0.027 0.000 2.361 41 C HN 0.795 nan 8.230 nan 0.000 0.535 42 N N 2.401 121.150 118.700 0.081 0.000 2.511 42 N HA 0.460 5.200 4.740 -0.000 0.000 0.249 42 N C -1.190 174.440 175.510 0.200 0.000 0.971 42 N CA -0.157 52.972 53.050 0.133 0.000 0.938 42 N CB 1.363 39.951 38.487 0.170 0.000 1.131 42 N HN 0.585 nan 8.380 nan 0.000 0.505 43 L N 2.206 123.537 121.223 0.180 0.000 2.331 43 L HA 0.373 4.713 4.340 -0.000 0.000 0.278 43 L C 1.026 178.073 176.870 0.295 0.000 1.106 43 L CA 0.135 55.125 54.840 0.250 0.000 0.824 43 L CB 0.509 42.690 42.059 0.203 0.000 1.142 43 L HN 0.227 nan 8.230 nan 0.000 0.443 44 R N 1.824 122.551 120.500 0.378 0.000 2.892 44 R HA 0.354 4.694 4.340 -0.000 0.000 0.265 44 R C 0.566 177.056 176.300 0.316 0.000 1.025 44 R CA -0.855 55.431 56.100 0.310 0.000 0.982 44 R CB 1.492 31.942 30.300 0.249 0.000 1.185 44 R HN 0.584 nan 8.270 nan 0.000 0.484 45 E N 1.056 121.384 120.200 0.213 0.000 2.153 45 E HA -0.143 4.206 4.350 -0.000 0.000 0.194 45 E C -0.209 176.466 176.600 0.126 0.000 0.988 45 E CA 1.337 57.855 56.400 0.198 0.000 0.811 45 E CB 0.308 30.087 29.700 0.132 0.000 0.746 45 E HN 0.424 nan 8.360 nan 0.000 0.466 46 E N -1.378 118.721 120.200 -0.168 0.000 2.423 46 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 46 E C -0.373 175.607 176.600 -1.032 0.000 0.948 46 E CA -0.612 55.357 56.400 -0.719 0.000 0.802 46 E CB 1.462 30.832 29.700 -0.550 0.000 1.339 46 E HN 0.065 nan 8.360 nan 0.000 0.445 47 G N 1.817 109.660 108.800 -1.596 0.000 3.401 47 G HA2 0.165 4.124 3.960 -0.000 0.000 0.251 47 G HA3 0.165 4.124 3.960 -0.000 0.000 0.251 47 G C -0.406 173.235 174.900 -2.098 0.000 0.960 47 G CA 0.281 44.452 45.100 -1.548 0.000 1.900 47 G HN 0.311 nan 8.290 nan 0.000 0.645 48 K N -1.125 118.079 120.400 -1.994 0.000 2.587 48 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 48 K C -0.543 175.543 176.600 -0.856 0.000 0.956 48 K CA -0.994 54.435 56.287 -1.429 0.000 0.857 48 K CB 0.406 32.479 32.500 -0.712 0.000 1.431 48 K HN -0.148 nan 8.250 nan 0.000 0.420 49 F N 1.197 121.072 119.950 -0.125 0.000 2.216 49 F HA -0.133 4.394 4.527 -0.001 0.000 0.300 49 F C 2.226 178.039 175.800 0.023 0.000 1.085 49 F CA 1.888 59.966 58.000 0.130 0.000 1.326 49 F CB -0.327 38.803 39.000 0.217 0.000 1.027 49 F HN 0.779 nan 8.300 nan 0.000 0.497 50 T N -3.126 111.498 114.554 0.115 0.000 3.380 50 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 50 T C 0.518 175.204 174.700 -0.023 0.000 1.082 50 T CA 0.086 62.212 62.100 0.044 0.000 0.968 50 T CB -0.451 68.428 68.868 0.018 0.000 1.027 50 T HN 0.075 nan 8.240 nan 0.000 0.575 51 S N -0.280 115.394 115.700 -0.044 0.000 2.578 51 S HA 0.718 5.187 4.470 -0.000 0.000 0.301 51 S C 0.810 175.447 174.600 0.062 0.000 1.091 51 S CA -0.524 57.652 58.200 -0.040 0.000 1.032 51 S CB 1.077 64.190 63.200 -0.145 0.000 1.064 51 S HN 0.585 nan 8.310 nan 0.000 0.508 55 T N 0.456 114.992 114.554 -0.031 0.000 2.658 55 T HA 0.557 4.906 4.350 -0.000 0.000 0.305 55 T C -2.514 172.148 174.700 -0.062 0.000 1.551 55 T CA -0.335 61.666 62.100 -0.165 0.000 0.985 55 T CB 1.765 70.426 68.868 -0.344 0.000 1.731 55 T HN 0.404 nan 8.240 nan 0.000 0.486 56 Q N -0.032 119.709 119.800 -0.099 0.000 2.421 56 Q HA 0.768 5.108 4.340 -0.000 0.000 0.280 56 Q C -1.205 174.737 176.000 -0.096 0.000 1.085 56 Q CA -1.116 54.651 55.803 -0.060 0.000 0.807 56 Q CB 2.488 31.194 28.738 -0.053 0.000 1.405 56 Q HN 0.874 nan 8.270 nan 0.000 0.419 57 A N 1.611 124.385 122.820 -0.077 0.000 2.387 57 A HA 0.891 5.211 4.320 -0.000 0.000 0.303 57 A C -1.297 176.228 177.584 -0.099 0.000 1.145 57 A CA -0.631 51.339 52.037 -0.113 0.000 0.801 57 A CB 1.139 20.086 19.000 -0.088 0.000 1.342 57 A HN 0.617 nan 8.150 nan 0.000 0.440 58 L N 0.597 121.750 121.223 -0.117 0.000 2.333 58 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 58 L C -0.452 176.399 176.870 -0.032 0.000 1.010 58 L CA -1.184 53.612 54.840 -0.073 0.000 0.818 58 L CB 1.595 43.601 42.059 -0.088 0.000 1.306 58 L HN 0.697 nan 8.230 nan 0.000 0.430 59 L N 2.739 123.957 121.223 -0.008 0.000 2.640 59 L HA 0.316 4.656 4.340 -0.000 0.000 0.280 59 L C 0.640 177.540 176.870 0.049 0.000 1.229 59 L CA 1.569 56.413 54.840 0.007 0.000 0.919 59 L CB -0.785 41.276 42.059 0.004 0.000 1.168 59 L HN 0.821 nan 8.230 nan 0.000 0.496 63 V N -1.782 118.327 119.914 0.325 0.000 3.078 63 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 63 V C -0.510 175.734 176.094 0.250 0.000 1.138 63 V CA -1.001 61.468 62.300 0.281 0.000 1.007 63 V CB 2.452 34.322 31.823 0.078 0.000 1.045 63 V HN 0.575 nan 8.190 nan 0.000 0.432 64 K N 1.562 122.068 120.400 0.176 0.000 2.143 64 K HA 0.745 5.065 4.320 -0.000 0.000 0.272 64 K C -1.083 175.418 176.600 -0.165 0.000 1.001 64 K CA -0.630 55.574 56.287 -0.138 0.000 0.915 64 K CB 2.000 34.399 32.500 -0.169 0.000 1.047 64 K HN 0.625 nan 8.250 nan 0.000 0.458 65 V N 5.431 125.174 119.914 -0.285 0.000 2.347 65 V HA 0.143 4.263 4.120 -0.000 0.000 0.280 65 V C 0.851 176.828 176.094 -0.195 0.000 1.021 65 V CA -0.391 61.775 62.300 -0.224 0.000 0.847 65 V CB 0.890 32.548 31.823 -0.275 0.000 0.990 65 V HN 0.743 nan 8.190 nan 0.000 0.444 66 L N 3.572 124.700 121.223 -0.158 0.000 2.221 66 L HA 0.241 4.581 4.340 -0.000 0.000 0.202 66 L C 0.907 177.721 176.870 -0.093 0.000 1.074 66 L CA 0.659 55.406 54.840 -0.154 0.000 0.795 66 L CB 0.060 42.003 42.059 -0.193 0.000 0.960 66 L HN 0.836 nan 8.230 nan 0.000 0.458 67 Q N -1.757 118.009 119.800 -0.056 0.000 2.687 67 Q HA 0.342 4.681 4.340 -0.000 0.000 0.295 67 Q C -1.760 174.382 176.000 0.238 0.000 0.920 67 Q CA -0.874 54.969 55.803 0.067 0.000 0.766 67 Q CB 2.000 30.765 28.738 0.044 0.000 1.467 67 Q HN -0.038 nan 8.270 nan 0.000 0.415 68 Y N 1.957 122.337 120.300 0.134 0.000 2.386 68 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 68 Y C -1.257 174.715 175.900 0.121 0.000 1.002 68 Y CA -0.583 57.581 58.100 0.106 0.000 1.068 68 Y CB 1.691 40.157 38.460 0.010 0.000 1.203 68 Y HN 0.891 nan 8.280 nan 0.000 0.443 69 N N 2.771 121.200 118.700 -0.450 0.000 2.305 69 N HA 0.360 5.100 4.740 -0.000 0.000 0.248 69 N C 0.675 175.791 175.510 -0.656 0.000 1.290 69 N CA 0.207 53.004 53.050 -0.422 0.000 0.873 69 N CB 1.055 39.453 38.487 -0.149 0.000 1.261 69 N HN 1.007 nan 8.380 nan 0.000 0.504 70 G N -0.827 107.108 108.800 -1.442 0.000 2.376 70 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.208 70 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.208 70 G C -0.718 173.931 174.900 -0.418 0.000 1.032 70 G CA -0.372 44.274 45.100 -0.757 0.000 0.641 70 G HN 0.195 nan 8.290 nan 0.000 0.503 71 W N 0.421 121.379 121.300 -0.570 0.000 2.655 71 W HA 0.826 5.486 4.660 -0.000 0.000 0.358 71 W C -0.446 176.062 176.519 -0.019 0.000 1.100 71 W CA -1.354 55.863 57.345 -0.213 0.000 1.195 71 W CB 0.526 29.975 29.460 -0.018 0.000 1.403 71 W HN 0.074 nan 8.180 nan 0.000 0.589 72 Y N 1.014 121.580 120.300 0.444 0.000 2.320 72 Y HA 0.222 4.771 4.550 -0.000 0.000 0.334 72 Y C 0.485 176.429 175.900 0.073 0.000 1.055 72 Y CA -1.001 57.268 58.100 0.281 0.000 1.143 72 Y CB 0.975 39.528 38.460 0.154 0.000 1.193 72 Y HN 0.261 nan 8.280 nan 0.000 0.477 73 E N 5.065 125.109 120.200 -0.261 0.000 2.167 73 E HA 0.448 4.798 4.350 -0.000 0.000 0.284 73 E C -0.955 175.442 176.600 -0.339 0.000 1.016 73 E CA -0.387 55.501 56.400 -0.853 0.000 0.817 73 E CB 0.561 29.314 29.700 -1.579 0.000 1.080 73 E HN 0.687 nan 8.360 nan 0.000 0.397 74 I N 0.478 120.907 120.570 -0.235 0.000 2.957 74 I HA 0.508 4.678 4.170 -0.000 0.000 0.310 74 I C -0.939 175.134 176.117 -0.073 0.000 1.063 74 I CA -1.084 60.150 61.300 -0.111 0.000 1.033 74 I CB 2.055 40.031 38.000 -0.041 0.000 1.230 74 I HN 0.389 nan 8.210 nan 0.000 0.447 75 Q N 2.545 122.349 119.800 0.007 0.000 2.330 75 Q HA 0.456 4.796 4.340 -0.000 0.000 0.269 75 Q C -0.890 175.180 176.000 0.116 0.000 1.022 75 Q CA -0.664 55.190 55.803 0.085 0.000 0.796 75 Q CB 1.954 30.787 28.738 0.158 0.000 1.271 75 Q HN 0.901 nan 8.270 nan 0.000 0.450 76 T N 0.593 115.140 114.554 -0.012 0.000 2.847 76 T HA 0.362 4.712 4.350 -0.000 0.000 0.279 76 T C -2.065 172.248 174.700 -0.644 0.000 0.984 76 T CA -1.727 60.261 62.100 -0.187 0.000 0.988 76 T CB 0.894 69.695 68.868 -0.112 0.000 1.040 76 T HN 0.412 nan 8.240 nan 0.000 0.528 77 P HA -0.019 nan 4.420 nan 0.000 0.228 77 P C 0.739 177.709 177.300 -0.550 0.000 1.151 77 P CA 0.710 63.043 63.100 -1.279 0.000 0.770 77 P CB -0.137 31.339 31.700 -0.374 0.000 0.786 78 D N -2.271 117.966 120.400 -0.272 0.000 2.340 78 D HA -0.065 4.574 4.640 -0.000 0.000 0.220 78 D C 0.184 176.497 176.300 0.021 0.000 1.039 78 D CA 0.046 54.010 54.000 -0.060 0.000 0.866 78 D CB -0.787 39.999 40.800 -0.024 0.000 0.913 78 D HN -0.027 nan 8.370 nan 0.000 0.523 79 D N -1.704 118.684 120.400 -0.021 0.000 3.006 79 D HA -0.241 4.399 4.640 -0.000 0.000 0.205 79 D C -0.622 175.747 176.300 0.115 0.000 1.075 79 D CA 0.489 54.559 54.000 0.117 0.000 1.000 79 D CB -1.945 38.948 40.800 0.154 0.000 1.097 79 D HN 0.445 nan 8.370 nan 0.000 0.426 80 Y N 1.251 121.539 120.300 -0.021 0.000 2.336 80 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 80 Y C 1.195 177.088 175.900 -0.013 0.000 1.211 80 Y CA 0.684 58.777 58.100 -0.013 0.000 1.346 80 Y CB 0.819 39.261 38.460 -0.030 0.000 1.271 80 Y HN -0.003 nan 8.280 nan 0.000 0.538 81 T N 1.455 115.878 114.554 -0.218 0.000 2.908 81 T HA 0.926 5.276 4.350 -0.000 0.000 0.290 81 T C -0.225 174.442 174.700 -0.055 0.000 1.034 81 T CA -0.226 61.806 62.100 -0.114 0.000 1.010 81 T CB 1.798 70.567 68.868 -0.164 0.000 1.068 81 T HN 1.022 nan 8.240 nan 0.000 0.481 82 G N -0.132 108.651 108.800 -0.028 0.000 2.430 82 G HA2 0.499 4.458 3.960 -0.000 0.000 0.300 82 G HA3 0.499 4.458 3.960 -0.000 0.000 0.300 82 G C -2.488 172.429 174.900 0.028 0.000 1.330 82 G CA -1.138 44.022 45.100 0.101 0.000 0.813 82 G HN 0.707 nan 8.290 nan 0.000 0.487 83 W N 0.229 121.642 121.300 0.188 0.000 2.573 83 W HA 0.648 5.308 4.660 -0.000 0.000 0.326 83 W C 0.155 176.940 176.519 0.442 0.000 1.049 83 W CA -0.737 56.781 57.345 0.289 0.000 1.220 83 W CB 2.099 31.701 29.460 0.237 0.000 1.373 83 W HN 0.537 nan 8.180 nan 0.000 0.507 84 V N -0.570 119.719 119.914 0.624 0.000 2.962 84 V HA 0.476 4.596 4.120 -0.000 0.000 0.313 84 V C 0.039 176.027 176.094 -0.176 0.000 1.099 84 V CA -1.171 61.285 62.300 0.259 0.000 0.971 84 V CB 1.530 33.435 31.823 0.136 0.000 1.028 84 V HN 0.682 nan 8.190 nan 0.000 0.430 85 H N 3.026 121.475 119.070 -1.034 0.000 2.948 85 H HA 0.157 4.713 4.556 -0.001 0.000 0.351 85 H C 0.720 175.804 175.328 -0.407 0.000 1.079 85 H CA 0.817 56.100 56.048 -1.275 0.000 1.407 85 H CB 0.806 30.021 29.762 -0.912 0.000 1.373 85 H HN 0.946 nan 8.280 nan 0.000 0.605 89 I N -1.143 119.222 120.570 -0.342 0.000 2.846 89 I HA 0.907 5.077 4.170 -0.000 0.000 0.307 89 I C -0.387 175.739 176.117 0.015 0.000 1.053 89 I CA -0.684 60.454 61.300 -0.270 0.000 1.050 89 I CB 2.350 40.231 38.000 -0.198 0.000 1.239 89 I HN -0.072 nan 8.210 nan 0.000 0.439 90 T N 4.962 119.558 114.554 0.070 0.000 2.853 90 T HA 0.451 4.800 4.350 -0.000 0.000 0.317 90 T C -2.351 172.313 174.700 -0.060 0.000 1.059 90 T CA -0.971 61.169 62.100 0.066 0.000 0.954 90 T CB 0.753 69.650 68.868 0.049 0.000 0.994 90 T HN 0.490 nan 8.240 nan 0.000 0.479 94 K N 1.048 121.386 120.400 -0.104 0.000 2.103 94 K HA -0.052 4.267 4.320 -0.000 0.000 0.207 94 K C 1.515 178.020 176.600 -0.158 0.000 1.048 94 K CA 2.389 58.428 56.287 -0.414 0.000 0.930 94 K CB -0.701 31.534 32.500 -0.442 0.000 0.716 94 K HN 0.699 nan 8.250 nan 0.000 0.444 95 E N -0.897 119.269 120.200 -0.057 0.000 2.072 95 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 95 E C 2.222 178.843 176.600 0.034 0.000 0.985 95 E CA 1.250 57.644 56.400 -0.010 0.000 0.801 95 E CB -0.067 29.632 29.700 -0.001 0.000 0.750 95 E HN 0.020 nan 8.360 nan 0.000 0.452 96 R N -0.613 119.920 120.500 0.056 0.000 2.075 96 R HA -0.075 4.264 4.340 -0.000 0.000 0.232 96 R C 2.151 178.547 176.300 0.160 0.000 1.126 96 R CA 1.372 57.530 56.100 0.096 0.000 0.963 96 R CB -1.132 29.218 30.300 0.085 0.000 0.858 96 R HN 0.482 nan 8.270 nan 0.000 0.435 97 Y N 2.087 122.382 120.300 -0.007 0.000 2.128 97 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 97 Y C 1.919 177.843 175.900 0.039 0.000 1.154 97 Y CA 2.094 60.199 58.100 0.007 0.000 1.149 97 Y CB -0.378 38.002 38.460 -0.132 0.000 0.976 97 Y HN 0.176 nan 8.280 nan 0.000 0.505 98 D N 0.142 120.625 120.400 0.139 0.000 2.144 98 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 98 D C 2.000 178.309 176.300 0.014 0.000 0.984 98 D CA 1.669 55.696 54.000 0.044 0.000 0.834 98 D CB -0.251 40.571 40.800 0.036 0.000 0.955 98 D HN 0.591 nan 8.370 nan 0.000 0.465 99 E N -0.104 120.124 120.200 0.047 0.000 2.051 99 E HA -0.153 4.196 4.350 -0.000 0.000 0.192 99 E C 1.997 178.616 176.600 0.033 0.000 0.991 99 E CA 0.425 56.847 56.400 0.037 0.000 0.799 99 E CB -0.179 29.558 29.700 0.062 0.000 0.748 99 E HN 0.423 nan 8.360 nan 0.000 0.449 100 W N 2.239 123.499 121.300 -0.066 0.000 2.318 100 W HA -0.237 4.423 4.660 0.000 0.000 0.313 100 W C 1.460 177.916 176.519 -0.104 0.000 1.221 100 W CA 1.438 58.733 57.345 -0.083 0.000 1.266 100 W CB -0.300 29.098 29.460 -0.104 0.000 1.150 100 W HN 0.075 nan 8.180 nan 0.000 0.496 101 N N 0.410 119.035 118.700 -0.125 0.000 2.188 101 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 101 N C 1.816 177.238 175.510 -0.147 0.000 1.018 101 N CA 1.404 54.356 53.050 -0.164 0.000 0.858 101 N CB -0.696 37.711 38.487 -0.134 0.000 0.989 101 N HN 0.299 nan 8.380 nan 0.000 0.426 102 R N 0.612 121.043 120.500 -0.114 0.000 2.189 102 R HA 0.159 4.498 4.340 -0.000 0.000 0.218 102 R C 0.528 176.751 176.300 -0.129 0.000 1.074 102 R CA 0.117 56.165 56.100 -0.087 0.000 0.991 102 R CB -0.012 30.258 30.300 -0.050 0.000 0.883 102 R HN 0.077 nan 8.270 nan 0.000 0.457 103 A N 2.033 124.722 122.820 -0.219 0.000 2.488 103 A HA -0.004 4.315 4.320 -0.000 0.000 0.249 103 A C -0.083 177.365 177.584 -0.227 0.000 1.083 103 A CA -0.209 51.684 52.037 -0.240 0.000 0.768 103 A CB 0.151 18.937 19.000 -0.357 0.000 1.017 103 A HN 0.242 nan 8.150 nan 0.000 0.496 104 E N 1.793 121.927 120.200 -0.109 0.000 2.384 104 E HA 0.152 4.501 4.350 -0.000 0.000 0.266 104 E C -0.235 176.335 176.600 -0.050 0.000 1.012 104 E CA -0.260 56.124 56.400 -0.027 0.000 0.901 104 E CB 0.462 30.240 29.700 0.130 0.000 0.967 104 E HN 0.466 nan 8.360 nan 0.000 0.435 105 K N 3.213 123.535 120.400 -0.131 0.000 2.106 105 K HA 0.385 4.705 4.320 -0.000 0.000 0.246 105 K C -0.172 176.243 176.600 -0.308 0.000 0.987 105 K CA -0.866 55.290 56.287 -0.219 0.000 0.904 105 K CB 0.909 33.250 32.500 -0.264 0.000 1.071 105 K HN 0.457 nan 8.250 nan 0.000 0.453 106 I N 2.103 122.455 120.570 -0.364 0.000 2.331 106 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 106 I C -0.047 175.822 176.117 -0.413 0.000 0.998 106 I CA -0.894 60.082 61.300 -0.540 0.000 1.267 106 I CB 1.160 38.850 38.000 -0.516 0.000 1.386 106 I HN 0.116 nan 8.210 nan 0.000 0.476 107 V N 7.343 126.954 119.914 -0.506 0.000 2.407 107 V HA 0.280 4.399 4.120 -0.000 0.000 0.278 107 V C 0.320 176.156 176.094 -0.431 0.000 1.037 107 V CA -0.797 61.155 62.300 -0.580 0.000 0.900 107 V CB 1.813 32.978 31.823 -1.097 0.000 0.983 107 V HN 0.392 nan 8.190 nan 0.000 0.459 108 V N 5.266 124.994 119.914 -0.311 0.000 2.455 108 V HA 0.180 4.300 4.120 -0.000 0.000 0.273 108 V C 1.315 177.282 176.094 -0.212 0.000 1.045 108 V CA 0.671 62.852 62.300 -0.198 0.000 0.976 108 V CB 1.077 32.829 31.823 -0.119 0.000 0.993 108 V HN 1.118 nan 8.190 nan 0.000 0.475 109 T N -0.208 114.250 114.554 -0.160 0.000 2.990 109 T HA 0.097 4.447 4.350 -0.000 0.000 0.249 109 T C 0.876 175.479 174.700 -0.162 0.000 1.039 109 T CA 0.414 62.437 62.100 -0.129 0.000 1.036 109 T CB 0.218 69.058 68.868 -0.047 0.000 0.994 109 T HN 0.673 nan 8.240 nan 0.000 0.489 110 S N 0.688 116.304 115.700 -0.140 0.000 2.632 110 S HA 0.310 4.780 4.470 -0.000 0.000 0.271 110 S C 0.826 175.293 174.600 -0.221 0.000 1.260 110 S CA -0.673 57.429 58.200 -0.163 0.000 1.010 110 S CB 0.581 63.746 63.200 -0.058 0.000 0.965 110 S HN 0.235 nan 8.310 nan 0.000 0.534 111 H N 0.681 119.609 119.070 -0.236 0.000 2.353 111 H HA 0.067 4.623 4.556 -0.000 0.000 0.300 111 H C -0.338 174.694 175.328 -0.495 0.000 1.090 111 H CA 1.611 57.362 56.048 -0.494 0.000 1.327 111 H CB -0.060 29.188 29.762 -0.856 0.000 1.383 111 H HN 0.653 nan 8.280 nan 0.000 0.508 112 Y N -1.323 119.039 120.300 0.103 0.000 2.512 112 Y HA 0.568 5.118 4.550 -0.000 0.000 0.348 112 Y C 0.762 176.657 175.900 -0.009 0.000 0.990 112 Y CA -0.659 57.447 58.100 0.010 0.000 1.033 112 Y CB 2.200 40.667 38.460 0.013 0.000 1.259 112 Y HN 0.210 nan 8.280 nan 0.000 0.461 113 G N 0.508 109.344 108.800 0.060 0.000 2.348 113 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 113 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 113 G C -2.327 172.424 174.900 -0.249 0.000 1.258 113 G CA -0.818 44.316 45.100 0.056 0.000 0.868 113 G HN 0.263 nan 8.290 nan 0.000 0.488 114 F N 0.097 120.080 119.950 0.056 0.000 2.613 114 F HA 0.798 5.324 4.527 -0.001 0.000 0.314 114 F C 0.525 176.211 175.800 -0.190 0.000 1.075 114 F CA -0.390 57.516 58.000 -0.157 0.000 0.945 114 F CB 2.523 41.246 39.000 -0.462 0.000 1.310 114 F HN 0.730 nan 8.300 nan 0.000 0.467 115 A N 1.336 124.160 122.820 0.007 0.000 2.324 115 A HA 0.800 5.119 4.320 -0.000 0.000 0.330 115 A C -1.864 175.674 177.584 -0.076 0.000 1.165 115 A CA -0.385 51.717 52.037 0.108 0.000 0.813 115 A CB 0.437 19.587 19.000 0.250 0.000 1.197 115 A HN 0.669 nan 8.150 nan 0.000 0.484 116 Y N -0.240 120.248 120.300 0.313 0.000 2.587 116 Y HA 0.347 4.897 4.550 -0.000 0.000 0.337 116 Y C 1.296 177.335 175.900 0.231 0.000 1.065 116 Y CA -0.631 57.601 58.100 0.220 0.000 1.126 116 Y CB 1.660 40.208 38.460 0.148 0.000 1.279 116 Y HN 0.840 nan 8.280 nan 0.000 0.489 117 E N 0.792 121.180 120.200 0.314 0.000 2.150 117 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 117 E C -0.337 176.433 176.600 0.282 0.000 0.985 117 E CA 1.101 57.649 56.400 0.247 0.000 0.814 117 E CB 0.245 30.029 29.700 0.138 0.000 0.752 117 E HN 0.459 nan 8.360 nan 0.000 0.466 118 K N 0.251 120.712 120.400 0.102 0.000 2.350 118 K HA 0.266 4.586 4.320 -0.000 0.000 0.241 118 K C -2.626 173.569 176.600 -0.675 0.000 0.994 118 K CA -2.156 53.961 56.287 -0.284 0.000 0.839 118 K CB 1.759 34.114 32.500 -0.242 0.000 1.244 118 K HN -0.227 nan 8.250 nan 0.000 0.443 119 P HA 0.063 nan 4.420 nan 0.000 0.237 119 P C -1.383 175.024 177.300 -1.488 0.000 1.788 119 P CA 0.418 62.508 63.100 -1.684 0.000 1.061 119 P CB -0.153 30.846 31.700 -1.169 0.000 1.967 120 D N 0.812 120.517 120.400 -1.157 0.000 2.614 120 D HA 0.042 4.682 4.640 -0.000 0.000 0.203 120 D C 0.399 176.367 176.300 -0.554 0.000 1.312 120 D CA -0.291 53.400 54.000 -0.514 0.000 0.889 120 D CB 1.041 41.633 40.800 -0.347 0.000 1.615 120 D HN -0.097 nan 8.370 nan 0.000 0.567 121 E N 0.700 120.648 120.200 -0.419 0.000 2.516 121 E HA -0.052 4.298 4.350 -0.000 0.000 0.199 121 E C 1.356 177.592 176.600 -0.607 0.000 1.069 121 E CA 0.680 56.526 56.400 -0.924 0.000 0.876 121 E CB 0.264 29.771 29.700 -0.321 0.000 0.843 121 E HN 0.393 nan 8.360 nan 0.000 0.530 122 S N -0.360 115.145 115.700 -0.324 0.000 2.556 122 S HA 0.038 4.507 4.470 -0.000 0.000 0.216 122 S C 0.999 175.534 174.600 -0.109 0.000 0.970 122 S CA -0.247 57.859 58.200 -0.156 0.000 0.912 122 S CB 0.098 63.239 63.200 -0.098 0.000 0.790 122 S HN 0.133 nan 8.310 nan 0.000 0.504 123 S N 0.802 116.418 115.700 -0.141 0.000 2.661 123 S HA 0.426 4.895 4.470 -0.000 0.000 0.265 123 S C -0.084 174.597 174.600 0.135 0.000 1.225 123 S CA -0.609 57.579 58.200 -0.019 0.000 0.986 123 S CB 0.260 63.432 63.200 -0.047 0.000 1.008 123 S HN 0.353 nan 8.310 nan 0.000 0.565 124 Q N 2.151 122.019 119.800 0.113 0.000 2.255 124 Q HA 0.299 4.639 4.340 -0.000 0.000 0.280 124 Q C -2.357 173.743 176.000 0.167 0.000 1.068 124 Q CA -1.434 54.433 55.803 0.106 0.000 0.911 124 Q CB 0.285 29.058 28.738 0.058 0.000 1.157 124 Q HN 0.458 nan 8.270 nan 0.000 0.380 125 P HA -0.034 nan 4.420 nan 0.000 0.272 125 P C -0.296 177.009 177.300 0.009 0.000 1.223 125 P CA -0.135 62.935 63.100 -0.051 0.000 0.784 125 P CB 1.138 32.707 31.700 -0.218 0.000 0.923 126 V N 0.423 120.348 119.914 0.018 0.000 2.581 126 V HA 0.052 4.172 4.120 -0.000 0.000 0.240 126 V C 1.214 177.325 176.094 0.029 0.000 1.054 126 V CA 1.829 64.132 62.300 0.005 0.000 1.076 126 V CB -0.165 31.661 31.823 0.006 0.000 0.748 126 V HN 0.897 nan 8.190 nan 0.000 0.474 127 S N -0.381 115.403 115.700 0.140 0.000 2.611 127 S HA 0.306 4.776 4.470 -0.000 0.000 0.268 127 S C -1.712 173.000 174.600 0.187 0.000 1.156 127 S CA -0.782 57.525 58.200 0.179 0.000 0.817 127 S CB 1.700 65.020 63.200 0.199 0.000 1.122 127 S HN 0.413 nan 8.310 nan 0.000 0.466 128 D N 0.458 120.862 120.400 0.007 0.000 2.360 128 D HA 0.451 5.091 4.640 -0.000 0.000 0.242 128 D C 0.537 176.739 176.300 -0.164 0.000 1.184 128 D CA -0.258 53.482 54.000 -0.432 0.000 0.930 128 D CB 1.070 41.558 40.800 -0.519 0.000 1.161 128 D HN 1.203 nan 8.370 nan 0.000 0.447 129 V N -2.421 117.370 119.914 -0.205 0.000 3.007 129 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 129 V C -0.103 175.971 176.094 -0.034 0.000 1.120 129 V CA -0.956 61.301 62.300 -0.072 0.000 0.980 129 V CB 1.315 33.115 31.823 -0.037 0.000 1.033 129 V HN 0.749 nan 8.190 nan 0.000 0.429 130 V N 0.011 119.929 119.914 0.007 0.000 3.074 130 V HA 1.019 5.138 4.120 -0.000 0.000 0.314 130 V C 0.595 176.689 176.094 0.001 0.000 1.117 130 V CA -0.551 61.778 62.300 0.047 0.000 1.014 130 V CB 1.375 33.258 31.823 0.101 0.000 1.057 130 V HN 2.208 nan 8.190 nan 0.000 0.438 131 A N 1.376 124.181 122.820 -0.025 0.000 2.565 131 A HA 0.500 4.820 4.320 -0.000 0.000 0.237 131 A C 1.590 179.186 177.584 0.020 0.000 1.053 131 A CA 0.988 52.987 52.037 -0.063 0.000 0.755 131 A CB -0.809 18.101 19.000 -0.151 0.000 0.980 131 A HN 2.891 nan 8.150 nan 0.000 0.506 132 G N 2.062 110.858 108.800 -0.007 0.000 2.258 132 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.233 132 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.233 132 G C 0.253 175.235 174.900 0.137 0.000 1.006 132 G CA 0.241 45.434 45.100 0.156 0.000 0.620 132 G HN 0.971 nan 8.290 nan 0.000 0.511 133 N N 0.919 119.636 118.700 0.028 0.000 2.407 133 N HA 0.395 5.134 4.740 -0.000 0.000 0.250 133 N C 0.137 175.613 175.510 -0.055 0.000 1.236 133 N CA 0.427 53.478 53.050 0.002 0.000 0.879 133 N CB 0.213 38.682 38.487 -0.031 0.000 1.088 133 N HN 0.378 nan 8.380 nan 0.000 0.450 134 R N 2.076 122.574 120.500 -0.003 0.000 2.538 134 R HA 0.490 4.830 4.340 -0.000 0.000 0.292 134 R C -1.023 175.307 176.300 0.051 0.000 1.008 134 R CA -0.638 55.436 56.100 -0.044 0.000 0.896 134 R CB 1.564 31.853 30.300 -0.019 0.000 1.187 134 R HN 0.344 nan 8.270 nan 0.000 0.440 135 L N 1.623 122.816 121.223 -0.051 0.000 2.323 135 L HA 0.511 4.850 4.340 -0.000 0.000 0.265 135 L C -0.151 176.652 176.870 -0.111 0.000 1.012 135 L CA -1.109 53.737 54.840 0.010 0.000 0.820 135 L CB 2.238 44.223 42.059 -0.125 0.000 1.334 135 L HN 0.436 nan 8.230 nan 0.000 0.427 136 K N 1.203 121.533 120.400 -0.117 0.000 2.379 136 K HA 0.005 4.325 4.320 -0.000 0.000 0.284 136 K C -0.881 175.731 176.600 0.021 0.000 1.044 136 K CA -0.396 55.760 56.287 -0.219 0.000 0.974 136 K CB 0.566 32.928 32.500 -0.229 0.000 0.962 136 K HN 0.409 nan 8.250 nan 0.000 0.474 137 W N 5.238 126.419 121.300 -0.197 0.000 2.356 137 W HA 0.096 4.755 4.660 -0.002 0.000 0.311 137 W C -0.003 176.467 176.519 -0.082 0.000 1.328 137 W CA -0.495 56.768 57.345 -0.137 0.000 1.251 137 W CB 0.690 30.041 29.460 -0.182 0.000 1.280 137 W HN 0.740 nan 8.180 nan 0.000 0.524 138 E N 3.245 123.519 120.200 0.122 0.000 2.465 138 E HA 0.287 4.636 4.350 -0.000 0.000 0.209 138 E C 0.912 177.440 176.600 -0.120 0.000 0.951 138 E CA 0.658 57.029 56.400 -0.049 0.000 0.997 138 E CB 1.025 30.731 29.700 0.010 0.000 1.025 138 E HN 0.636 nan 8.360 nan 0.000 0.500 139 G N 1.091 109.858 108.800 -0.055 0.000 2.398 139 G HA2 0.199 4.158 3.960 -0.000 0.000 0.251 139 G HA3 0.199 4.158 3.960 -0.000 0.000 0.251 139 G C -1.253 173.876 174.900 0.381 0.000 1.277 139 G CA -0.074 45.046 45.100 0.032 0.000 0.927 139 G HN 0.233 nan 8.290 nan 0.000 0.477 140 S N -1.056 114.838 115.700 0.323 0.000 2.547 140 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 140 S C -1.286 173.497 174.600 0.305 0.000 1.150 140 S CA -0.318 58.111 58.200 0.382 0.000 0.850 140 S CB 2.490 65.921 63.200 0.385 0.000 1.118 140 S HN 1.113 nan 8.310 nan 0.000 0.461 141 K N 0.777 121.373 120.400 0.327 0.000 2.525 141 K HA 0.584 4.903 4.320 -0.000 0.000 0.254 141 K C 0.718 177.438 176.600 0.199 0.000 0.934 141 K CA 0.194 56.607 56.287 0.209 0.000 0.802 141 K CB 1.212 33.800 32.500 0.146 0.000 1.295 141 K HN 1.625 nan 8.250 nan 0.000 0.433 142 G N 2.754 111.644 108.800 0.150 0.000 2.614 142 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.303 142 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.303 142 G C -0.123 174.930 174.900 0.255 0.000 1.270 142 G CA 0.413 45.630 45.100 0.196 0.000 0.988 142 G HN 0.861 nan 8.290 nan 0.000 0.551 143 H N 0.236 119.398 119.070 0.153 0.000 2.595 143 H HA 0.536 5.093 4.556 0.000 0.000 0.264 143 H C -0.637 174.485 175.328 -0.344 0.000 1.503 143 H CA -0.253 55.736 56.048 -0.098 0.000 1.142 143 H CB -0.507 29.155 29.762 -0.167 0.000 1.554 143 H HN 0.216 nan 8.280 nan 0.000 0.501 144 F N 0.317 120.154 119.950 -0.189 0.000 2.591 144 F HA 0.219 4.745 4.527 -0.001 0.000 0.309 144 F C -0.990 174.729 175.800 -0.134 0.000 1.098 144 F CA -0.955 56.957 58.000 -0.148 0.000 0.937 144 F CB 1.093 40.163 39.000 0.118 0.000 1.250 144 F HN 0.045 nan 8.300 nan 0.000 0.447 145 Y N 1.418 121.893 120.300 0.292 0.000 2.304 145 Y HA 0.301 4.851 4.550 -0.001 0.000 0.328 145 Y C 0.362 176.436 175.900 0.291 0.000 1.123 145 Y CA -0.722 57.541 58.100 0.271 0.000 1.218 145 Y CB 0.694 39.178 38.460 0.041 0.000 1.207 145 Y HN 0.464 nan 8.280 nan 0.000 0.495 146 Q N 3.541 123.574 119.800 0.388 0.000 2.286 146 Q HA 0.536 4.876 4.340 -0.000 0.000 0.257 146 Q C -0.987 175.086 176.000 0.123 0.000 0.941 146 Q CA -0.545 55.252 55.803 -0.011 0.000 0.912 146 Q CB 0.804 29.508 28.738 -0.057 0.000 1.192 146 Q HN 0.695 nan 8.270 nan 0.000 0.410 147 V N 0.430 120.350 119.914 0.009 0.000 3.102 147 V HA 0.879 4.998 4.120 -0.000 0.000 0.312 147 V C -0.785 175.363 176.094 0.089 0.000 1.135 147 V CA -0.680 61.669 62.300 0.081 0.000 1.022 147 V CB 1.891 33.752 31.823 0.062 0.000 1.056 147 V HN 0.839 nan 8.190 nan 0.000 0.436 148 S N 0.765 116.547 115.700 0.136 0.000 2.570 148 S HA 0.819 5.289 4.470 -0.000 0.000 0.286 148 S C -1.288 173.507 174.600 0.325 0.000 1.099 148 S CA -0.651 57.694 58.200 0.242 0.000 0.913 148 S CB 1.584 64.902 63.200 0.196 0.000 1.085 148 S HN 0.749 nan 8.310 nan 0.000 0.480 149 Y N 1.304 121.704 120.300 0.167 0.000 2.374 149 Y HA 0.413 4.963 4.550 -0.000 0.000 0.322 149 Y C -1.547 174.376 175.900 0.038 0.000 1.275 149 Y CA -1.920 56.260 58.100 0.133 0.000 1.307 149 Y CB 0.302 38.785 38.460 0.038 0.000 1.282 149 Y HN 0.450 nan 8.280 nan 0.000 0.509 150 P HA -0.161 nan 4.420 nan 0.000 0.218 150 P C 0.377 177.597 177.300 -0.133 0.000 1.148 150 P CA 2.048 64.886 63.100 -0.436 0.000 0.822 150 P CB 0.091 31.402 31.700 -0.649 0.000 0.784 151 D N -2.911 117.435 120.400 -0.089 0.000 2.355 151 D HA 0.118 4.758 4.640 -0.000 0.000 0.218 151 D C 1.416 177.672 176.300 -0.074 0.000 1.004 151 D CA 0.790 54.695 54.000 -0.158 0.000 0.880 151 D CB -0.570 39.977 40.800 -0.421 0.000 0.911 151 D HN 0.198 nan 8.370 nan 0.000 0.528 152 G N -0.045 108.763 108.800 0.014 0.000 2.218 152 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 152 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 152 G C 0.325 175.246 174.900 0.036 0.000 0.994 152 G CA -0.330 44.794 45.100 0.039 0.000 0.637 152 G HN 0.328 nan 8.290 nan 0.000 0.505 153 R N 0.851 121.339 120.500 -0.021 0.000 2.697 153 R HA 0.394 4.734 4.340 -0.000 0.000 0.265 153 R C 0.228 176.589 176.300 0.100 0.000 1.009 153 R CA 0.690 56.742 56.100 -0.080 0.000 1.099 153 R CB 0.289 30.330 30.300 -0.432 0.000 0.965 153 R HN 0.301 nan 8.270 nan 0.000 0.428 154 K N 0.765 121.203 120.400 0.064 0.000 2.259 154 K HA 0.735 5.054 4.320 -0.000 0.000 0.249 154 K C -0.939 175.720 176.600 0.099 0.000 0.942 154 K CA -0.665 55.678 56.287 0.094 0.000 0.816 154 K CB 2.300 34.820 32.500 0.032 0.000 1.155 154 K HN 0.659 nan 8.250 nan 0.000 0.428 155 A N 1.490 124.348 122.820 0.064 0.000 2.536 155 A HA 0.634 4.953 4.320 -0.000 0.000 0.293 155 A C -2.125 175.385 177.584 -0.124 0.000 1.119 155 A CA -0.729 51.377 52.037 0.115 0.000 0.654 155 A CB 0.793 20.000 19.000 0.344 0.000 1.291 155 A HN 0.569 nan 8.150 nan 0.000 0.439 156 Y N -0.582 119.874 120.300 0.259 0.000 2.391 156 Y HA 0.664 5.214 4.550 -0.001 0.000 0.341 156 Y C -0.334 175.840 175.900 0.456 0.000 0.965 156 Y CA -0.434 57.850 58.100 0.307 0.000 1.067 156 Y CB 2.134 40.672 38.460 0.130 0.000 1.199 156 Y HN 0.572 nan 8.280 nan 0.000 0.450 157 L N 2.449 124.015 121.223 0.572 0.000 2.341 157 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 157 L C 0.141 177.200 176.870 0.316 0.000 1.005 157 L CA -0.828 54.282 54.840 0.451 0.000 0.818 157 L CB 2.001 44.215 42.059 0.258 0.000 1.259 157 L HN 0.625 nan 8.230 nan 0.000 0.418 158 S N 2.219 117.967 115.700 0.080 0.000 2.549 158 S HA 0.041 4.510 4.470 -0.000 0.000 0.286 158 S C 1.126 175.460 174.600 -0.443 0.000 1.314 158 S CA -0.170 57.673 58.200 -0.596 0.000 1.062 158 S CB 0.563 63.473 63.200 -0.483 0.000 0.865 158 S HN 0.632 nan 8.310 nan 0.000 0.498 159 K N 2.920 122.837 120.400 -0.805 0.000 2.442 159 K HA -0.039 4.281 4.320 -0.000 0.000 0.198 159 K C 1.763 178.133 176.600 -0.384 0.000 1.044 159 K CA 0.997 56.844 56.287 -0.733 0.000 0.948 159 K CB -0.123 31.624 32.500 -1.255 0.000 0.762 159 K HN 0.509 nan 8.250 nan 0.000 0.472 160 S N 1.162 116.672 115.700 -0.317 0.000 2.489 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 160 S C 1.661 176.228 174.600 -0.055 0.000 0.995 160 S CA 0.616 58.752 58.200 -0.105 0.000 0.934 160 S CB -0.066 63.103 63.200 -0.052 0.000 0.771 160 S HN 0.455 nan 8.310 nan 0.000 0.522 161 I N -1.054 119.481 120.570 -0.058 0.000 4.147 161 I HA 0.403 4.573 4.170 -0.000 0.000 0.329 161 I C 0.055 176.151 176.117 -0.035 0.000 1.424 161 I CA -0.503 60.783 61.300 -0.023 0.000 1.127 161 I CB 0.560 38.571 38.000 0.018 0.000 1.128 161 I HN 0.141 nan 8.210 nan 0.000 0.417 162 S N 0.062 115.747 115.700 -0.025 0.000 2.615 162 S HA 0.636 5.106 4.470 -0.000 0.000 0.269 162 S C -1.028 173.568 174.600 -0.007 0.000 1.161 162 S CA -0.605 57.569 58.200 -0.043 0.000 0.817 162 S CB 2.404 65.601 63.200 -0.005 0.000 1.131 162 S HN 0.406 nan 8.310 nan 0.000 0.467 163 Q N 0.045 119.738 119.800 -0.179 0.000 2.386 163 Q HA 0.503 4.843 4.340 -0.000 0.000 0.274 163 Q C -3.211 172.459 176.000 -0.551 0.000 1.011 163 Q CA -2.000 53.662 55.803 -0.235 0.000 0.867 163 Q CB 2.378 31.087 28.738 -0.048 0.000 1.409 163 Q HN 0.468 nan 8.270 nan 0.000 0.395 164 P HA -0.026 nan 4.420 nan 0.000 0.268 164 P C -0.123 176.942 177.300 -0.392 0.000 1.205 164 P CA 0.260 62.818 63.100 -0.905 0.000 0.771 164 P CB 0.693 31.700 31.700 -1.155 0.000 0.858 165 E N 2.923 122.932 120.200 -0.317 0.000 2.070 165 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 165 E C 1.762 178.383 176.600 0.034 0.000 1.004 165 E CA 1.712 58.049 56.400 -0.106 0.000 0.805 165 E CB -0.363 29.271 29.700 -0.110 0.000 0.744 165 E HN 0.491 nan 8.360 nan 0.000 0.451 166 A N 0.650 123.471 122.820 0.002 0.000 1.883 166 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 166 A C 2.451 180.049 177.584 0.025 0.000 1.186 166 A CA 1.945 54.003 52.037 0.034 0.000 0.624 166 A CB -1.294 17.742 19.000 0.061 0.000 0.822 166 A HN 0.473 nan 8.150 nan 0.000 0.444 167 G N -2.182 106.618 108.800 0.001 0.000 2.422 167 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 167 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 167 G C 1.350 176.267 174.900 0.028 0.000 1.140 167 G CA 0.973 46.074 45.100 0.002 0.000 0.775 167 G HN 0.661 nan 8.290 nan 0.000 0.545 168 W N 1.544 122.750 121.300 -0.156 0.000 2.335 168 W HA -0.054 4.606 4.660 -0.001 0.000 0.311 168 W C 2.824 179.261 176.519 -0.136 0.000 1.213 168 W CA 1.597 58.846 57.345 -0.160 0.000 1.274 168 W CB -0.072 29.270 29.460 -0.198 0.000 1.148 168 W HN 0.066 nan 8.180 nan 0.000 0.498 169 R N -0.336 120.162 120.500 -0.004 0.000 2.092 169 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 169 R C 2.275 178.468 176.300 -0.179 0.000 1.119 169 R CA 1.362 57.360 56.100 -0.170 0.000 0.970 169 R CB -0.898 29.386 30.300 -0.026 0.000 0.864 169 R HN 0.199 nan 8.270 nan 0.000 0.440 170 A N 0.756 123.514 122.820 -0.102 0.000 2.168 170 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 170 A C 1.665 179.181 177.584 -0.115 0.000 1.152 170 A CA 1.402 53.387 52.037 -0.087 0.000 0.716 170 A CB -0.046 18.928 19.000 -0.043 0.000 0.794 170 A HN 0.369 nan 8.150 nan 0.000 0.465 171 S N -1.515 114.083 115.700 -0.169 0.000 2.650 171 S HA 0.392 4.862 4.470 -0.000 0.000 0.240 171 S C 0.001 174.435 174.600 -0.277 0.000 1.007 171 S CA -0.530 57.562 58.200 -0.178 0.000 0.984 171 S CB -0.291 62.828 63.200 -0.136 0.000 0.910 171 S HN 0.157 nan 8.310 nan 0.000 0.509 172 L N 3.075 124.075 121.223 -0.372 0.000 2.453 172 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 172 L C -0.169 176.530 176.870 -0.285 0.000 1.182 172 L CA 0.623 55.166 54.840 -0.495 0.000 0.858 172 L CB 0.232 41.949 42.059 -0.569 0.000 1.120 172 L HN 0.204 nan 8.230 nan 0.000 0.474 173 K N 4.816 125.081 120.400 -0.225 0.000 2.274 173 K HA 0.398 4.717 4.320 -0.000 0.000 0.262 173 K C -0.317 176.318 176.600 0.060 0.000 0.961 173 K CA -0.277 55.973 56.287 -0.061 0.000 0.833 173 K CB 1.303 33.810 32.500 0.011 0.000 1.102 173 K HN 0.545 nan 8.250 nan 0.000 0.436 174 Q N 1.510 121.292 119.800 -0.030 0.000 2.084 174 Q HA 0.027 4.367 4.340 -0.000 0.000 0.230 174 Q C -0.684 175.244 176.000 -0.120 0.000 0.806 174 Q CA -0.241 55.528 55.803 -0.058 0.000 1.083 174 Q CB 0.835 29.528 28.738 -0.075 0.000 1.208 174 Q HN 0.666 nan 8.270 nan 0.000 0.462 175 D N -1.121 119.210 120.400 -0.116 0.000 2.340 175 D HA 0.080 4.719 4.640 -0.000 0.000 0.251 175 D C 1.154 177.363 176.300 -0.151 0.000 1.080 175 D CA -0.502 53.424 54.000 -0.124 0.000 0.971 175 D CB 1.987 42.732 40.800 -0.091 0.000 1.137 175 D HN -0.235 nan 8.370 nan 0.000 0.475 176 V N 0.902 120.736 119.914 -0.133 0.000 2.287 176 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 176 V C 2.408 178.450 176.094 -0.086 0.000 1.053 176 V CA 1.821 64.053 62.300 -0.114 0.000 1.027 176 V CB -0.597 31.176 31.823 -0.084 0.000 0.646 176 V HN 0.574 nan 8.190 nan 0.000 0.447 177 E N 0.075 120.232 120.200 -0.071 0.000 2.077 177 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 177 E C 2.458 179.031 176.600 -0.045 0.000 0.989 177 E CA 1.632 58.001 56.400 -0.053 0.000 0.800 177 E CB -0.458 29.212 29.700 -0.051 0.000 0.746 177 E HN 0.581 nan 8.360 nan 0.000 0.452 178 S N 0.905 116.573 115.700 -0.053 0.000 2.368 178 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 178 S C 2.169 176.741 174.600 -0.047 0.000 1.029 178 S CA 0.615 58.818 58.200 0.004 0.000 0.988 178 S CB -0.175 63.061 63.200 0.061 0.000 0.838 178 S HN 0.181 nan 8.310 nan 0.000 0.462 179 I N 1.353 121.756 120.570 -0.278 0.000 2.226 179 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 179 I C 1.997 178.095 176.117 -0.031 0.000 1.100 179 I CA 1.195 62.285 61.300 -0.349 0.000 1.374 179 I CB -0.338 37.468 38.000 -0.324 0.000 1.057 179 I HN 0.247 nan 8.210 nan 0.000 0.413 180 I N 0.414 120.991 120.570 0.012 0.000 2.226 180 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 180 I C 2.392 178.615 176.117 0.177 0.000 1.100 180 I CA 1.438 62.805 61.300 0.112 0.000 1.374 180 I CB -0.382 37.669 38.000 0.085 0.000 1.057 180 I HN 0.243 nan 8.210 nan 0.000 0.413 181 E N 0.270 120.528 120.200 0.097 0.000 2.085 181 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 181 E C 2.124 178.836 176.600 0.187 0.000 0.994 181 E CA 1.902 58.367 56.400 0.108 0.000 0.801 181 E CB -0.105 29.628 29.700 0.056 0.000 0.743 181 E HN 0.443 nan 8.360 nan 0.000 0.453 182 T N 0.646 115.323 114.554 0.205 0.000 2.746 182 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 182 T C 1.950 176.784 174.700 0.223 0.000 1.039 182 T CA 1.128 63.372 62.100 0.239 0.000 1.142 182 T CB -0.224 68.861 68.868 0.362 0.000 0.866 182 T HN 0.261 nan 8.240 nan 0.000 0.444 183 A N 0.502 123.439 122.820 0.194 0.000 1.883 183 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 183 A C 2.041 179.684 177.584 0.099 0.000 1.186 183 A CA 1.460 53.576 52.037 0.132 0.000 0.624 183 A CB -1.132 17.931 19.000 0.105 0.000 0.822 183 A HN 0.534 nan 8.150 nan 0.000 0.444 184 Y N 1.590 121.922 120.300 0.054 0.000 2.256 184 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 184 Y C 2.251 178.181 175.900 0.050 0.000 1.155 184 Y CA 0.930 59.054 58.100 0.040 0.000 1.203 184 Y CB -0.421 38.057 38.460 0.030 0.000 0.980 184 Y HN 0.453 nan 8.280 nan 0.000 0.530 189 I N 2.610 123.182 120.570 0.002 0.000 2.752 189 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 189 I C -1.798 174.339 176.117 0.034 0.000 1.188 189 I CA -1.385 59.924 61.300 0.016 0.000 1.427 189 I CB 0.996 38.990 38.000 -0.010 0.000 1.365 189 I HN -0.059 nan 8.210 nan 0.000 0.585 190 P HA -0.041 nan 4.420 nan 0.000 0.271 190 P C -0.958 176.398 177.300 0.094 0.000 1.218 190 P CA -0.060 63.083 63.100 0.071 0.000 0.780 190 P CB 0.273 32.008 31.700 0.060 0.000 0.901 191 Y N 3.698 124.014 120.300 0.026 0.000 2.511 191 Y HA 0.352 4.902 4.550 -0.000 0.000 0.332 191 Y C -0.538 175.402 175.900 0.066 0.000 1.177 191 Y CA 0.050 58.178 58.100 0.047 0.000 1.422 191 Y CB 0.203 38.695 38.460 0.053 0.000 1.271 191 Y HN 0.227 nan 8.280 nan 0.000 0.550 192 L N 8.084 129.115 121.223 -0.319 0.000 2.476 192 L HA 0.280 4.620 4.340 -0.000 0.000 0.269 192 L C -1.392 175.322 176.870 -0.260 0.000 0.965 192 L CA -0.950 53.832 54.840 -0.097 0.000 0.845 192 L CB 0.912 42.946 42.059 -0.042 0.000 1.259 192 L HN 0.809 nan 8.230 nan 0.000 0.403 193 W N 7.293 128.541 121.300 -0.087 0.000 2.347 193 W HA 0.306 4.966 4.660 -0.000 0.000 0.333 193 W C 0.864 177.357 176.519 -0.043 0.000 1.383 193 W CA 1.037 58.379 57.345 -0.006 0.000 1.283 193 W CB 0.718 30.278 29.460 0.166 0.000 1.253 193 W HN 1.080 nan 8.180 nan 0.000 0.563 194 A N 3.878 126.341 122.820 -0.596 0.000 3.172 194 A HA -0.207 4.113 4.320 -0.000 0.000 0.263 194 A C 0.746 178.180 177.584 -0.249 0.000 1.215 194 A CA 1.235 53.006 52.037 -0.443 0.000 1.065 194 A CB -2.139 16.706 19.000 -0.259 0.000 1.148 194 A HN 1.349 nan 8.150 nan 0.000 0.904 195 G N -0.701 107.958 108.800 -0.236 0.000 2.343 195 G HA2 0.486 4.446 3.960 -0.000 0.000 0.254 195 G HA3 0.486 4.446 3.960 -0.000 0.000 0.254 195 G C 0.366 175.164 174.900 -0.170 0.000 1.277 195 G CA 0.870 45.871 45.100 -0.165 0.000 0.909 195 G HN 0.930 nan 8.290 nan 0.000 0.502 196 T N -0.014 114.467 114.554 -0.121 0.000 3.571 196 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 196 T C 0.303 174.960 174.700 -0.072 0.000 0.994 196 T CA 0.053 62.082 62.100 -0.118 0.000 0.996 196 T CB -0.084 68.689 68.868 -0.159 0.000 1.185 196 T HN 0.952 nan 8.240 nan 0.000 0.482 197 S N -0.995 114.686 115.700 -0.032 0.000 2.656 197 S HA 0.541 5.011 4.470 -0.000 0.000 0.273 197 S C 0.823 175.456 174.600 0.055 0.000 1.168 197 S CA -0.580 57.630 58.200 0.018 0.000 0.817 197 S CB 1.294 64.509 63.200 0.025 0.000 1.146 197 S HN -0.110 nan 8.310 nan 0.000 0.475 198 S N 0.803 116.567 115.700 0.106 0.000 2.440 198 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 198 S C 1.507 176.240 174.600 0.222 0.000 1.010 198 S CA 1.432 59.699 58.200 0.111 0.000 0.972 198 S CB -0.511 62.755 63.200 0.110 0.000 0.774 198 S HN 0.693 nan 8.310 nan 0.000 0.501 199 K N 0.532 121.072 120.400 0.234 0.000 2.147 199 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 199 K C 0.991 177.636 176.600 0.074 0.000 1.049 199 K CA 0.833 57.219 56.287 0.164 0.000 0.936 199 K CB -0.020 32.520 32.500 0.068 0.000 0.722 199 K HN 0.389 nan 8.250 nan 0.000 0.446 200 G N 0.128 108.950 108.800 0.036 0.000 2.443 200 G HA2 0.371 4.331 3.960 -0.000 0.000 0.303 200 G HA3 0.371 4.331 3.960 -0.000 0.000 0.303 200 G C -1.560 173.297 174.900 -0.070 0.000 1.613 200 G CA -0.728 44.365 45.100 -0.011 0.000 0.879 200 G HN 0.030 nan 8.290 nan 0.000 0.632 201 V N -0.879 118.955 119.914 -0.132 0.000 2.971 201 V HA 0.911 5.031 4.120 -0.000 0.000 0.309 201 V C -0.544 175.296 176.094 -0.423 0.000 1.130 201 V CA -0.914 61.266 62.300 -0.200 0.000 0.964 201 V CB 1.960 33.719 31.823 -0.107 0.000 1.029 201 V HN 1.048 nan 8.190 nan 0.000 0.427 205 G N 2.398 111.115 108.800 -0.140 0.000 2.421 205 G HA2 0.068 4.028 3.960 -0.000 0.000 0.217 205 G HA3 0.068 4.028 3.960 -0.000 0.000 0.217 205 G C 1.273 176.122 174.900 -0.086 0.000 1.143 205 G CA 1.060 46.073 45.100 -0.145 0.000 0.784 205 G HN 0.438 nan 8.290 nan 0.000 0.541 206 L N 1.105 122.289 121.223 -0.066 0.000 2.012 206 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 206 L C 2.901 179.772 176.870 0.002 0.000 1.073 206 L CA 1.621 56.448 54.840 -0.022 0.000 0.748 206 L CB -0.712 41.344 42.059 -0.005 0.000 0.891 206 L HN 0.079 nan 8.230 nan 0.000 0.431 207 V N 0.191 120.091 119.914 -0.022 0.000 2.282 207 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 207 V C 2.852 178.949 176.094 0.006 0.000 1.057 207 V CA 2.048 64.334 62.300 -0.024 0.000 1.032 207 V CB -0.881 30.881 31.823 -0.101 0.000 0.645 207 V HN 0.456 nan 8.190 nan 0.000 0.447 208 R N -0.133 120.357 120.500 -0.016 0.000 2.092 208 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 208 R C 2.374 178.724 176.300 0.083 0.000 1.119 208 R CA 1.759 57.868 56.100 0.015 0.000 0.970 208 R CB -1.234 29.035 30.300 -0.051 0.000 0.864 208 R HN 0.545 nan 8.270 nan 0.000 0.440 209 T N 1.215 115.805 114.554 0.059 0.000 2.708 209 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 209 T C 2.086 176.895 174.700 0.182 0.000 1.037 209 T CA 1.376 63.538 62.100 0.104 0.000 1.146 209 T CB -0.243 68.662 68.868 0.062 0.000 0.865 209 T HN -0.043 nan 8.240 nan 0.000 0.435 210 V N 1.507 121.521 119.914 0.166 0.000 2.287 210 V HA -0.137 3.982 4.120 -0.000 0.000 0.248 210 V C 2.501 178.769 176.094 0.291 0.000 1.053 210 V CA 1.579 64.009 62.300 0.218 0.000 1.027 210 V CB -0.644 31.279 31.823 0.166 0.000 0.646 210 V HN 0.428 nan 8.190 nan 0.000 0.447 211 L N -1.943 119.424 121.223 0.241 0.000 2.093 211 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 211 L C 1.476 178.526 176.870 0.301 0.000 1.085 211 L CA 0.729 55.727 54.840 0.263 0.000 0.755 211 L CB -0.331 41.860 42.059 0.221 0.000 0.904 211 L HN 0.279 nan 8.230 nan 0.000 0.435 215 D N 0.777 121.178 120.400 0.001 0.000 3.077 215 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 215 D C -0.397 175.877 176.300 -0.044 0.000 1.125 215 D CA 0.784 54.738 54.000 -0.077 0.000 0.970 215 D CB -1.150 39.614 40.800 -0.060 0.000 1.110 215 D HN 0.496 nan 8.370 nan 0.000 0.419 216 I N 0.839 121.450 120.570 0.069 0.000 2.412 216 I HA 0.446 4.616 4.170 -0.000 0.000 0.296 216 I C 0.455 176.712 176.117 0.233 0.000 0.987 216 I CA -0.828 60.559 61.300 0.146 0.000 1.180 216 I CB 1.575 39.678 38.000 0.172 0.000 1.340 216 I HN -0.087 nan 8.210 nan 0.000 0.455 217 I N 6.918 127.611 120.570 0.205 0.000 2.465 217 I HA 0.516 4.686 4.170 -0.000 0.000 0.291 217 I C -0.295 175.907 176.117 0.141 0.000 1.014 217 I CA -0.571 60.844 61.300 0.191 0.000 1.093 217 I CB 1.785 39.897 38.000 0.186 0.000 1.267 217 I HN 0.520 nan 8.210 nan 0.000 0.431 218 I N 3.879 124.505 120.570 0.095 0.000 3.322 218 I HA 0.740 4.909 4.170 -0.000 0.000 0.313 218 I C -2.787 173.352 176.117 0.037 0.000 1.129 218 I CA -2.808 58.531 61.300 0.065 0.000 0.963 218 I CB 2.018 40.022 38.000 0.006 0.000 1.273 218 I HN 0.173 nan 8.210 nan 0.000 0.473 219 P HA 0.151 nan 4.420 nan 0.000 0.267 219 P C -0.263 177.040 177.300 0.006 0.000 1.200 219 P CA -0.108 63.024 63.100 0.054 0.000 0.772 219 P CB 0.652 32.398 31.700 0.076 0.000 0.855 220 R N 1.886 122.380 120.500 -0.011 0.000 2.073 220 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 220 R C 0.046 176.266 176.300 -0.133 0.000 1.120 220 R CA 1.681 57.682 56.100 -0.164 0.000 0.967 220 R CB -0.636 29.375 30.300 -0.481 0.000 0.862 220 R HN 0.444 nan 8.270 nan 0.000 0.436 221 D N -0.652 119.738 120.400 -0.015 0.000 2.225 221 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 221 D C 0.510 176.849 176.300 0.065 0.000 1.052 221 D CA 0.499 54.512 54.000 0.022 0.000 0.909 221 D CB 1.644 42.519 40.800 0.124 0.000 1.186 221 D HN 0.230 nan 8.370 nan 0.000 0.431 222 A N 1.654 124.525 122.820 0.085 0.000 1.940 222 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 222 A C 2.001 179.655 177.584 0.118 0.000 1.176 222 A CA 2.180 54.321 52.037 0.173 0.000 0.631 222 A CB -0.611 18.520 19.000 0.217 0.000 0.814 222 A HN 0.564 nan 8.150 nan 0.000 0.446 223 S N -1.196 114.573 115.700 0.115 0.000 2.447 223 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 223 S C 1.760 176.454 174.600 0.157 0.000 1.006 223 S CA 1.502 59.779 58.200 0.129 0.000 0.957 223 S CB -0.223 63.081 63.200 0.173 0.000 0.773 223 S HN 0.560 nan 8.310 nan 0.000 0.507 224 Q N 1.047 120.921 119.800 0.124 0.000 2.259 224 Q HA 0.234 4.574 4.340 -0.000 0.000 0.201 224 Q C 2.320 178.349 176.000 0.048 0.000 0.938 224 Q CA 0.960 56.847 55.803 0.141 0.000 0.872 224 Q CB -0.348 28.469 28.738 0.131 0.000 0.971 224 Q HN 0.690 nan 8.270 nan 0.000 0.494 225 Q N -0.079 119.727 119.800 0.010 0.000 2.226 225 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 225 Q C 1.784 177.658 176.000 -0.211 0.000 0.975 225 Q CA 1.198 57.008 55.803 0.011 0.000 0.866 225 Q CB -0.194 28.633 28.738 0.148 0.000 0.915 225 Q HN 0.379 nan 8.270 nan 0.000 0.440 226 A N -0.091 122.285 122.820 -0.740 0.000 2.125 226 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 226 A C 0.738 177.719 177.584 -1.004 0.000 1.156 226 A CA 0.999 52.114 52.037 -1.537 0.000 0.671 226 A CB -0.208 17.803 19.000 -1.648 0.000 0.794 226 A HN 0.415 nan 8.150 nan 0.000 0.459 227 Y N -1.213 119.008 120.300 -0.131 0.000 2.557 227 Y HA 0.280 4.830 4.550 -0.000 0.000 0.247 227 Y C 0.869 176.747 175.900 -0.037 0.000 1.164 227 Y CA -0.736 57.318 58.100 -0.077 0.000 1.218 227 Y CB -0.383 38.032 38.460 -0.077 0.000 1.210 227 Y HN 0.145 nan 8.280 nan 0.000 0.529 228 V N -1.528 118.424 119.914 0.064 0.000 3.083 228 V HA 0.884 5.003 4.120 -0.000 0.000 0.306 228 V C 0.990 177.131 176.094 0.079 0.000 1.077 228 V CA -0.184 62.170 62.300 0.089 0.000 1.073 228 V CB 0.694 32.593 31.823 0.126 0.000 1.081 228 V HN 0.535 nan 8.190 nan 0.000 0.474 229 G N 1.584 110.400 108.800 0.027 0.000 2.547 229 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.271 229 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.271 229 G C -0.089 174.673 174.900 -0.230 0.000 1.209 229 G CA 0.676 45.734 45.100 -0.070 0.000 0.959 229 G HN 1.494 nan 8.290 nan 0.000 0.563 230 E N 0.098 120.273 120.200 -0.042 0.000 2.133 230 E HA 0.470 4.819 4.350 -0.000 0.000 0.274 230 E C -0.151 176.494 176.600 0.075 0.000 0.930 230 E CA -0.593 55.808 56.400 0.002 0.000 0.770 230 E CB 0.588 30.348 29.700 0.100 0.000 1.104 230 E HN 0.660 nan 8.360 nan 0.000 0.403 231 H N 4.959 123.994 119.070 -0.058 0.000 2.848 231 H HA 0.124 4.680 4.556 -0.000 0.000 0.317 231 H C -0.501 174.794 175.328 -0.054 0.000 1.046 231 H CA -0.151 55.836 56.048 -0.102 0.000 1.470 231 H CB 0.344 29.967 29.762 -0.232 0.000 1.483 231 H HN 0.331 nan 8.280 nan 0.000 0.548 232 I N 5.668 126.035 120.570 -0.338 0.000 2.328 232 I HA 0.085 4.255 4.170 -0.000 0.000 0.287 232 I C -0.239 175.708 176.117 -0.284 0.000 1.012 232 I CA -0.692 60.490 61.300 -0.196 0.000 1.195 232 I CB 1.029 38.959 38.000 -0.118 0.000 1.350 232 I HN 0.697 nan 8.210 nan 0.000 0.464 233 D N 7.604 127.946 120.400 -0.097 0.000 2.359 233 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 233 D C 0.554 176.794 176.300 -0.100 0.000 1.264 233 D CA -0.038 53.944 54.000 -0.030 0.000 0.911 233 D CB 1.255 42.086 40.800 0.051 0.000 1.056 233 D HN 0.356 nan 8.370 nan 0.000 0.499 234 I N 2.071 122.541 120.570 -0.167 0.000 2.598 234 I HA 0.011 4.180 4.170 -0.000 0.000 0.284 234 I C 1.189 177.141 176.117 -0.274 0.000 1.140 234 I CA -0.131 60.994 61.300 -0.293 0.000 1.420 234 I CB 0.575 38.286 38.000 -0.481 0.000 1.387 234 I HN 0.251 nan 8.210 nan 0.000 0.553 235 A N 8.755 131.433 122.820 -0.237 0.000 2.386 235 A HA 0.329 4.649 4.320 -0.000 0.000 0.248 235 A C -1.476 175.981 177.584 -0.211 0.000 1.082 235 A CA -1.113 50.828 52.037 -0.160 0.000 0.789 235 A CB -0.152 18.800 19.000 -0.081 0.000 1.025 235 A HN 0.580 nan 8.150 nan 0.000 0.490 236 P HA -0.132 nan 4.420 nan 0.000 0.219 236 P C 0.453 177.792 177.300 0.064 0.000 1.146 236 P CA 1.613 64.682 63.100 -0.052 0.000 0.808 236 P CB 0.041 31.740 31.700 -0.001 0.000 0.779 237 D N -2.121 118.330 120.400 0.085 0.000 2.340 237 D HA -0.069 4.571 4.640 -0.000 0.000 0.220 237 D C 0.335 176.839 176.300 0.341 0.000 1.039 237 D CA -0.456 53.662 54.000 0.196 0.000 0.866 237 D CB -1.074 39.797 40.800 0.118 0.000 0.913 237 D HN 0.085 nan 8.370 nan 0.000 0.523 238 F N 0.170 120.130 119.950 0.016 0.000 3.048 238 F HA -0.312 4.214 4.527 -0.001 0.000 0.287 238 F C 1.828 177.633 175.800 0.008 0.000 0.796 238 F CA 0.794 58.790 58.000 -0.006 0.000 1.111 238 F CB -2.480 36.548 39.000 0.047 0.000 1.320 238 F HN 0.184 nan 8.300 nan 0.000 0.430 239 S N 0.120 115.902 115.700 0.136 0.000 2.453 239 S HA -0.142 4.327 4.470 -0.000 0.000 0.231 239 S C 1.626 176.266 174.600 0.066 0.000 1.005 239 S CA 1.003 59.267 58.200 0.107 0.000 0.949 239 S CB -0.302 62.943 63.200 0.075 0.000 0.774 239 S HN 0.637 nan 8.310 nan 0.000 0.510 240 N N 1.232 119.943 118.700 0.019 0.000 2.336 240 N HA 0.074 4.814 4.740 -0.000 0.000 0.189 240 N C -0.250 175.247 175.510 -0.023 0.000 1.113 240 N CA -0.078 52.969 53.050 -0.004 0.000 0.858 240 N CB -0.128 38.343 38.487 -0.026 0.000 0.970 240 N HN 0.342 nan 8.380 nan 0.000 0.471 241 V N 0.778 120.672 119.914 -0.033 0.000 2.427 241 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 241 V C 0.081 176.219 176.094 0.073 0.000 1.034 241 V CA -0.775 61.453 62.300 -0.120 0.000 0.893 241 V CB 1.292 32.839 31.823 -0.460 0.000 0.982 241 V HN 0.063 nan 8.190 nan 0.000 0.452 242 K N 3.284 123.764 120.400 0.133 0.000 2.259 242 K HA 0.594 4.914 4.320 -0.000 0.000 0.249 242 K C -0.302 176.508 176.600 0.350 0.000 0.942 242 K CA -1.027 55.398 56.287 0.230 0.000 0.816 242 K CB 2.200 34.764 32.500 0.107 0.000 1.155 242 K HN 0.516 nan 8.250 nan 0.000 0.428 243 R N 0.215 120.867 120.500 0.253 0.000 2.566 243 R HA -0.088 4.252 4.340 -0.000 0.000 0.273 243 R C 0.972 177.346 176.300 0.123 0.000 0.981 243 R CA 1.807 57.997 56.100 0.150 0.000 1.091 243 R CB -0.101 30.222 30.300 0.038 0.000 0.924 243 R HN 1.041 nan 8.270 nan 0.000 0.411 244 G N 2.069 110.952 108.800 0.138 0.000 2.217 244 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 244 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 244 G C -0.245 174.752 174.900 0.163 0.000 0.990 244 G CA 0.052 45.211 45.100 0.098 0.000 0.627 244 G HN 0.616 nan 8.290 nan 0.000 0.522 245 D N 0.716 121.234 120.400 0.198 0.000 2.399 245 D HA 0.461 5.101 4.640 -0.000 0.000 0.241 245 D C 1.201 177.631 176.300 0.218 0.000 1.133 245 D CA 0.022 54.148 54.000 0.211 0.000 0.890 245 D CB 0.700 41.570 40.800 0.116 0.000 1.201 245 D HN 0.350 nan 8.370 nan 0.000 0.432 246 L N 1.029 122.364 121.223 0.188 0.000 2.350 246 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 246 L C 0.119 176.817 176.870 -0.288 0.000 1.099 246 L CA -0.922 53.854 54.840 -0.106 0.000 0.808 246 L CB 1.015 42.934 42.059 -0.234 0.000 1.149 246 L HN 0.134 nan 8.230 nan 0.000 0.442 247 V N -0.474 119.129 119.914 -0.519 0.000 2.459 247 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 247 V C -0.693 174.693 176.094 -1.180 0.000 1.029 247 V CA -0.638 61.236 62.300 -0.709 0.000 0.874 247 V CB 1.330 32.761 31.823 -0.654 0.000 0.985 247 V HN 0.408 nan 8.190 nan 0.000 0.438 248 F N 3.856 123.221 119.950 -0.974 0.000 2.508 248 F HA 0.848 5.375 4.527 -0.000 0.000 0.325 248 F C -0.342 174.799 175.800 -1.100 0.000 1.090 248 F CA -0.638 56.807 58.000 -0.925 0.000 0.945 248 F CB 2.012 40.433 39.000 -0.965 0.000 1.156 248 F HN 0.448 nan 8.300 nan 0.000 0.463 249 F N 0.616 120.489 119.950 -0.128 0.000 2.577 249 F HA 0.883 5.410 4.527 -0.001 0.000 0.318 249 F C 0.496 176.288 175.800 -0.013 0.000 1.065 249 F CA -0.823 57.122 58.000 -0.091 0.000 0.929 249 F CB 1.993 40.974 39.000 -0.031 0.000 1.237 249 F HN 0.653 nan 8.300 nan 0.000 0.468 250 G N 1.043 109.931 108.800 0.148 0.000 2.455 250 G HA2 0.298 4.258 3.960 -0.000 0.000 0.223 250 G HA3 0.298 4.258 3.960 -0.000 0.000 0.223 250 G C -1.811 173.126 174.900 0.061 0.000 1.226 250 G CA -1.261 43.905 45.100 0.110 0.000 0.948 250 G HN 0.501 nan 8.290 nan 0.000 0.478 251 R N 0.768 121.313 120.500 0.074 0.000 2.295 251 R HA 0.545 4.885 4.340 -0.000 0.000 0.324 251 R C 0.072 176.415 176.300 0.072 0.000 0.968 251 R CA -0.720 55.417 56.100 0.063 0.000 0.837 251 R CB 1.587 31.930 30.300 0.072 0.000 1.133 251 R HN 0.578 nan 8.270 nan 0.000 0.450 252 K N 0.896 121.332 120.400 0.060 0.000 2.258 252 K HA 0.437 4.757 4.320 -0.000 0.000 0.264 252 K C 0.344 176.984 176.600 0.067 0.000 1.007 252 K CA -0.522 55.808 56.287 0.071 0.000 0.941 252 K CB 0.732 33.266 32.500 0.057 0.000 0.966 252 K HN 0.693 nan 8.250 nan 0.000 0.480 253 A N 1.582 124.446 122.820 0.073 0.000 2.483 253 A HA 0.441 4.761 4.320 -0.000 0.000 0.238 253 A C 0.834 178.441 177.584 0.038 0.000 1.070 253 A CA 0.274 52.344 52.037 0.055 0.000 0.770 253 A CB -0.410 18.619 19.000 0.049 0.000 1.008 253 A HN 1.180 nan 8.150 nan 0.000 0.497 254 T N -1.906 112.665 114.554 0.030 0.000 2.919 254 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 254 T C 1.250 175.958 174.700 0.014 0.000 1.020 254 T CA -0.034 62.079 62.100 0.022 0.000 0.994 254 T CB 1.195 70.076 68.868 0.022 0.000 1.180 254 T HN 1.306 nan 8.240 nan 0.000 0.566 255 A N 0.182 123.008 122.820 0.010 0.000 1.940 255 A HA -0.061 4.258 4.320 -0.000 0.000 0.219 255 A C 2.106 179.692 177.584 0.004 0.000 1.176 255 A CA 1.337 53.377 52.037 0.005 0.000 0.631 255 A CB -0.786 18.217 19.000 0.004 0.000 0.814 255 A HN 0.841 nan 8.150 nan 0.000 0.446 256 E N -1.536 118.669 120.200 0.008 0.000 2.447 256 E HA 0.118 4.467 4.350 -0.000 0.000 0.195 256 E C 0.539 177.145 176.600 0.010 0.000 1.028 256 E CA 0.145 56.550 56.400 0.007 0.000 0.876 256 E CB 0.301 30.006 29.700 0.009 0.000 0.885 256 E HN 0.543 nan 8.360 nan 0.000 0.500 257 R N 1.144 121.653 120.500 0.014 0.000 2.584 257 R HA 0.147 4.486 4.340 -0.000 0.000 0.276 257 R C -0.797 175.518 176.300 0.025 0.000 1.046 257 R CA -0.631 55.480 56.100 0.020 0.000 0.906 257 R CB 1.450 31.766 30.300 0.027 0.000 1.215 257 R HN -0.123 nan 8.270 nan 0.000 0.449 258 K N 2.766 123.180 120.400 0.024 0.000 2.219 258 K HA 0.092 4.412 4.320 -0.000 0.000 0.258 258 K C -0.424 176.213 176.600 0.062 0.000 1.008 258 K CA -0.514 55.791 56.287 0.030 0.000 0.928 258 K CB 0.662 33.168 32.500 0.011 0.000 0.983 258 K HN 0.624 nan 8.250 nan 0.000 0.484 259 E N 0.578 120.833 120.200 0.091 0.000 2.418 259 E HA 0.127 4.476 4.350 -0.000 0.000 0.261 259 E C -0.344 176.341 176.600 0.142 0.000 1.070 259 E CA -0.666 55.812 56.400 0.129 0.000 0.931 259 E CB 0.531 30.346 29.700 0.192 0.000 0.954 259 E HN 0.702 nan 8.360 nan 0.000 0.439 260 G N 3.051 111.929 108.800 0.131 0.000 2.487 260 G HA2 0.435 4.395 3.960 -0.000 0.000 0.314 260 G HA3 0.435 4.395 3.960 -0.000 0.000 0.314 260 G C -0.446 174.538 174.900 0.139 0.000 1.267 260 G CA -0.761 44.419 45.100 0.134 0.000 0.937 260 G HN 0.434 nan 8.290 nan 0.000 0.481 261 I N 3.003 123.663 120.570 0.150 0.000 2.352 261 I HA 0.165 4.334 4.170 -0.000 0.000 0.290 261 I C 1.280 177.511 176.117 0.190 0.000 1.036 261 I CA -0.262 61.119 61.300 0.136 0.000 1.336 261 I CB 1.111 39.162 38.000 0.084 0.000 1.407 261 I HN 0.582 nan 8.210 nan 0.000 0.497 262 S N 4.506 120.343 115.700 0.229 0.000 2.520 262 S HA 0.157 4.626 4.470 -0.000 0.000 0.219 262 S C 0.335 175.165 174.600 0.383 0.000 1.028 262 S CA 0.055 58.421 58.200 0.276 0.000 0.921 262 S CB 0.217 63.564 63.200 0.244 0.000 0.844 262 S HN 0.750 nan 8.310 nan 0.000 0.495 263 H N -0.657 118.572 119.070 0.266 0.000 3.042 263 H HA 0.731 5.286 4.556 -0.000 0.000 0.346 263 H C -1.854 173.644 175.328 0.284 0.000 1.294 263 H CA -0.372 55.848 56.048 0.287 0.000 1.141 263 H CB 1.879 31.807 29.762 0.276 0.000 1.872 263 H HN 0.172 nan 8.280 nan 0.000 0.541 264 V N 2.637 122.342 119.914 -0.350 0.000 2.971 264 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 264 V C -0.655 175.156 176.094 -0.471 0.000 1.130 264 V CA 0.405 62.402 62.300 -0.505 0.000 0.964 264 V CB 1.863 33.358 31.823 -0.546 0.000 1.029 264 V HN 1.086 nan 8.190 nan 0.000 0.427 265 G N 4.303 112.921 108.800 -0.303 0.000 2.725 265 G HA2 0.710 4.670 3.960 -0.000 0.000 0.288 265 G HA3 0.710 4.670 3.960 -0.000 0.000 0.288 265 G C -1.634 173.247 174.900 -0.032 0.000 1.399 265 G CA -0.808 44.289 45.100 -0.004 0.000 0.859 265 G HN 0.781 nan 8.290 nan 0.000 0.479 266 I N 0.601 121.240 120.570 0.115 0.000 2.354 266 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 266 I C -0.831 175.424 176.117 0.230 0.000 0.989 266 I CA -0.802 60.578 61.300 0.134 0.000 1.188 266 I CB 1.691 39.765 38.000 0.123 0.000 1.342 266 I HN 0.458 nan 8.210 nan 0.000 0.457 267 Y N 6.471 126.829 120.300 0.098 0.000 2.377 267 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 267 Y C 0.443 176.417 175.900 0.124 0.000 1.108 267 Y CA -0.035 58.138 58.100 0.123 0.000 1.308 267 Y CB 0.822 39.333 38.460 0.084 0.000 1.216 267 Y HN 0.476 nan 8.280 nan 0.000 0.518 268 L N 5.158 126.112 121.223 -0.448 0.000 2.766 268 L HA 0.377 4.717 4.340 -0.000 0.000 0.242 268 L C 0.865 177.464 176.870 -0.451 0.000 1.136 268 L CA 0.278 54.944 54.840 -0.290 0.000 0.933 268 L CB -0.395 41.609 42.059 -0.092 0.000 1.241 268 L HN 0.991 nan 8.230 nan 0.000 0.522 269 G N 0.355 108.530 108.800 -1.042 0.000 2.758 269 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.686 269 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.686 269 G C 0.074 174.762 174.900 -0.352 0.000 1.389 269 G CA -0.415 44.366 45.100 -0.532 0.000 0.845 269 G HN 0.337 nan 8.290 nan 0.000 0.572 270 N N 0.070 118.719 118.700 -0.085 0.000 2.721 270 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 270 N C 0.881 176.344 175.510 -0.077 0.000 1.072 270 N CA 1.932 54.955 53.050 -0.045 0.000 0.710 270 N CB -0.749 37.709 38.487 -0.049 0.000 0.993 270 N HN 1.351 nan 8.380 nan 0.000 0.547 271 K N -2.507 117.859 120.400 -0.056 0.000 3.274 271 K HA -0.248 4.071 4.320 -0.000 0.000 0.300 271 K C -0.188 176.439 176.600 0.046 0.000 1.230 271 K CA 1.278 57.489 56.287 -0.126 0.000 0.884 271 K CB -0.645 31.635 32.500 -0.366 0.000 1.242 271 K HN 0.502 nan 8.250 nan 0.000 0.467 272 Q N 0.107 119.881 119.800 -0.043 0.000 2.226 272 Q HA 0.631 4.971 4.340 -0.000 0.000 0.256 272 Q C -0.094 175.972 176.000 0.111 0.000 0.962 272 Q CA -0.506 55.311 55.803 0.022 0.000 0.887 272 Q CB 1.229 29.932 28.738 -0.058 0.000 1.282 272 Q HN 0.198 nan 8.270 nan 0.000 0.449 273 F N -1.217 118.711 119.950 -0.037 0.000 2.631 273 F HA 0.669 5.195 4.527 -0.001 0.000 0.308 273 F C -1.368 174.414 175.800 -0.029 0.000 1.097 273 F CA -1.379 56.611 58.000 -0.016 0.000 0.952 273 F CB 1.034 40.073 39.000 0.065 0.000 1.307 273 F HN 0.466 nan 8.300 nan 0.000 0.450 274 I N 3.182 123.778 120.570 0.043 0.000 2.412 274 I HA 0.633 4.802 4.170 -0.000 0.000 0.296 274 I C -1.038 175.164 176.117 0.142 0.000 0.987 274 I CA -0.405 60.869 61.300 -0.044 0.000 1.180 274 I CB 1.269 39.190 38.000 -0.130 0.000 1.340 274 I HN 1.038 nan 8.210 nan 0.000 0.455 275 H N 4.513 123.473 119.070 -0.182 0.000 2.981 275 H HA 0.777 5.332 4.556 -0.001 0.000 0.327 275 H C -1.689 173.598 175.328 -0.069 0.000 1.342 275 H CA -1.356 54.659 56.048 -0.056 0.000 1.123 275 H CB 1.356 31.190 29.762 0.120 0.000 1.851 275 H HN 0.570 nan 8.280 nan 0.000 0.531 276 A N 1.834 124.693 122.820 0.065 0.000 2.258 276 A HA 0.601 4.921 4.320 -0.000 0.000 0.316 276 A C -1.304 176.465 177.584 0.308 0.000 1.279 276 A CA -0.558 51.561 52.037 0.136 0.000 0.876 276 A CB 0.291 19.392 19.000 0.169 0.000 1.170 276 A HN 0.622 nan 8.150 nan 0.000 0.520 277 L N 2.923 124.213 121.223 0.112 0.000 2.753 277 L HA 0.584 4.924 4.340 -0.000 0.000 0.259 277 L C 0.645 177.499 176.870 -0.028 0.000 0.958 277 L CA 1.268 56.083 54.840 -0.041 0.000 0.955 277 L CB 0.926 42.916 42.059 -0.114 0.000 1.317 277 L HN 1.721 nan 8.230 nan 0.000 0.436 278 G N 3.304 112.023 108.800 -0.134 0.000 4.148 278 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 278 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 278 G C -0.045 174.907 174.900 0.086 0.000 1.373 278 G CA 0.941 46.011 45.100 -0.049 0.000 0.940 278 G HN 1.173 nan 8.290 nan 0.000 0.610 279 D N -1.121 119.341 120.400 0.103 0.000 2.664 279 D HA 0.529 5.168 4.640 -0.000 0.000 0.292 279 D C -0.328 176.065 176.300 0.154 0.000 1.214 279 D CA -0.199 53.873 54.000 0.120 0.000 0.932 279 D CB 0.909 41.737 40.800 0.046 0.000 1.420 279 D HN 0.728 nan 8.370 nan 0.000 0.471 280 V N 1.987 121.944 119.914 0.072 0.000 2.439 280 V HA 0.385 4.505 4.120 -0.000 0.000 0.271 280 V C 0.126 176.227 176.094 0.012 0.000 1.040 280 V CA 0.226 62.520 62.300 -0.009 0.000 1.002 280 V CB -0.515 31.285 31.823 -0.038 0.000 1.000 280 V HN 0.765 nan 8.190 nan 0.000 0.477 281 H N 2.733 121.694 119.070 -0.182 0.000 2.966 281 H HA 0.692 5.248 4.556 -0.001 0.000 0.330 281 H C -1.677 173.551 175.328 -0.166 0.000 1.292 281 H CA -1.048 54.892 56.048 -0.180 0.000 1.127 281 H CB 1.838 31.500 29.762 -0.167 0.000 1.863 281 H HN 0.252 nan 8.280 nan 0.000 0.543 282 V N 1.509 121.363 119.914 -0.100 0.000 2.398 282 V HA 0.401 4.520 4.120 -0.000 0.000 0.286 282 V C 0.033 176.039 176.094 -0.148 0.000 1.026 282 V CA -0.405 61.779 62.300 -0.192 0.000 0.868 282 V CB 1.156 32.883 31.823 -0.160 0.000 0.982 282 V HN 0.823 nan 8.190 nan 0.000 0.443 283 S N 2.435 117.874 115.700 -0.435 0.000 2.677 283 S HA 0.759 5.229 4.470 -0.000 0.000 0.304 283 S C -0.234 174.167 174.600 -0.332 0.000 1.108 283 S CA -0.480 57.479 58.200 -0.401 0.000 0.944 283 S CB 2.129 64.961 63.200 -0.615 0.000 1.127 283 S HN 0.777 nan 8.310 nan 0.000 0.511 287 P HA -0.024 nan 4.420 nan 0.000 0.221 287 P C 0.890 177.885 177.300 -0.509 0.000 1.145 287 P CA 1.202 63.586 63.100 -1.193 0.000 0.795 287 P CB 0.304 31.567 31.700 -0.728 0.000 0.775 288 A N -1.174 121.497 122.820 -0.249 0.000 2.067 288 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 288 A C 0.910 178.461 177.584 -0.054 0.000 1.156 288 A CA 0.719 52.687 52.037 -0.115 0.000 0.683 288 A CB -0.758 18.198 19.000 -0.073 0.000 0.808 288 A HN 0.090 nan 8.150 nan 0.000 0.455 289 D N -0.706 119.676 120.400 -0.030 0.000 2.345 289 D HA 0.256 4.896 4.640 -0.000 0.000 0.247 289 D C 0.935 177.281 176.300 0.076 0.000 1.108 289 D CA 0.027 54.046 54.000 0.033 0.000 0.894 289 D CB 1.104 41.940 40.800 0.060 0.000 1.203 289 D HN 0.195 nan 8.370 nan 0.000 0.430 290 Q N 1.577 121.412 119.800 0.059 0.000 2.224 290 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 290 Q C 0.840 176.891 176.000 0.085 0.000 0.970 290 Q CA 1.160 57.002 55.803 0.065 0.000 0.865 290 Q CB 0.041 28.802 28.738 0.038 0.000 0.922 290 Q HN 0.442 nan 8.270 nan 0.000 0.445 291 N N -0.836 117.917 118.700 0.088 0.000 2.276 291 N HA -0.094 4.645 4.740 -0.000 0.000 0.212 291 N C -0.707 174.879 175.510 0.128 0.000 1.127 291 N CA -0.327 52.771 53.050 0.081 0.000 0.834 291 N CB -0.562 37.952 38.487 0.044 0.000 1.014 291 N HN 0.145 nan 8.380 nan 0.000 0.491 292 Y N 2.105 122.426 120.300 0.036 0.000 2.810 292 Y HA 0.043 4.593 4.550 -0.001 0.000 0.332 292 Y C -0.212 175.739 175.900 0.085 0.000 1.243 292 Y CA -0.108 58.029 58.100 0.063 0.000 1.537 292 Y CB 0.336 38.830 38.460 0.058 0.000 1.265 292 Y HN 0.053 nan 8.280 nan 0.000 0.572 293 D N 5.811 126.013 120.400 -0.329 0.000 2.472 293 D HA 0.089 4.729 4.640 -0.000 0.000 0.234 293 D C 0.654 176.593 176.300 -0.601 0.000 1.088 293 D CA -0.206 53.618 54.000 -0.292 0.000 0.882 293 D CB 0.594 41.395 40.800 0.002 0.000 1.037 293 D HN 0.876 nan 8.370 nan 0.000 0.520 294 E N 2.984 122.766 120.200 -0.697 0.000 2.072 294 E HA -0.180 4.169 4.350 -0.000 0.000 0.190 294 E C 1.335 177.858 176.600 -0.129 0.000 0.982 294 E CA 0.608 56.685 56.400 -0.538 0.000 0.803 294 E CB -0.048 29.549 29.700 -0.171 0.000 0.755 294 E HN 0.498 nan 8.360 nan 0.000 0.453 295 F N 2.045 121.900 119.950 -0.159 0.000 2.069 295 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 295 F C 1.973 177.724 175.800 -0.081 0.000 1.113 295 F CA 1.918 59.865 58.000 -0.087 0.000 1.214 295 F CB -0.301 38.647 39.000 -0.087 0.000 0.978 295 F HN 0.051 nan 8.300 nan 0.000 0.474 296 N N -0.312 118.334 118.700 -0.090 0.000 2.171 296 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 296 N C 1.814 177.254 175.510 -0.117 0.000 1.021 296 N CA 1.888 54.755 53.050 -0.304 0.000 0.854 296 N CB -0.811 37.339 38.487 -0.561 0.000 0.994 296 N HN 0.314 nan 8.380 nan 0.000 0.426 297 T N 1.748 116.289 114.554 -0.022 0.000 2.699 297 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 297 T C 1.786 176.564 174.700 0.130 0.000 1.036 297 T CA 1.194 63.386 62.100 0.153 0.000 1.147 297 T CB -0.080 68.915 68.868 0.212 0.000 0.862 297 T HN 0.299 nan 8.240 nan 0.000 0.446 298 K N 0.467 120.884 120.400 0.029 0.000 2.280 298 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 298 K C 2.017 178.600 176.600 -0.029 0.000 1.047 298 K CA 0.825 57.115 56.287 0.006 0.000 0.942 298 K CB -0.018 32.460 32.500 -0.037 0.000 0.739 298 K HN 0.221 nan 8.250 nan 0.000 0.457 299 R N 0.572 121.042 120.500 -0.051 0.000 2.427 299 R HA 0.112 4.452 4.340 -0.000 0.000 0.262 299 R C -0.232 176.133 176.300 0.108 0.000 0.943 299 R CA -0.381 55.705 56.100 -0.023 0.000 1.081 299 R CB 0.212 30.419 30.300 -0.154 0.000 1.166 299 R HN -0.013 nan 8.270 nan 0.000 0.534 300 L N 1.189 122.494 121.223 0.138 0.000 2.499 300 L HA -0.001 4.338 4.340 -0.000 0.000 0.273 300 L C 0.556 177.346 176.870 -0.134 0.000 1.195 300 L CA 0.775 55.590 54.840 -0.043 0.000 0.882 300 L CB 0.502 42.559 42.059 -0.004 0.000 1.133 300 L HN 0.104 nan 8.230 nan 0.000 0.483 301 L N 4.951 125.995 121.223 -0.298 0.000 2.453 301 L HA 0.384 4.724 4.340 -0.000 0.000 0.190 301 L C -0.240 176.576 176.870 -0.090 0.000 1.093 301 L CA 0.093 54.819 54.840 -0.190 0.000 0.834 301 L CB -0.048 41.813 42.059 -0.330 0.000 1.090 301 L HN 0.731 nan 8.230 nan 0.000 0.489 302 F N -2.297 117.532 119.950 -0.201 0.000 2.926 302 F HA 0.752 5.279 4.527 -0.001 0.000 0.321 302 F C -1.111 174.528 175.800 -0.269 0.000 1.168 302 F CA -1.434 56.406 58.000 -0.267 0.000 0.890 302 F CB 0.577 39.381 39.000 -0.328 0.000 1.357 302 F HN -0.201 nan 8.300 nan 0.000 0.468 303 A N 0.462 123.280 122.820 -0.003 0.000 2.350 303 A HA 0.923 5.243 4.320 -0.000 0.000 0.318 303 A C -1.731 175.931 177.584 0.130 0.000 1.132 303 A CA -1.005 51.028 52.037 -0.007 0.000 0.811 303 A CB 1.810 20.716 19.000 -0.157 0.000 1.313 303 A HN 1.075 nan 8.150 nan 0.000 0.454 304 V N 0.765 120.805 119.914 0.210 0.000 2.623 304 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 304 V C -0.164 176.096 176.094 0.276 0.000 1.054 304 V CA -0.542 61.909 62.300 0.251 0.000 0.882 304 V CB 1.735 33.789 31.823 0.386 0.000 1.002 304 V HN 0.914 nan 8.190 nan 0.000 0.424 305 R N 3.445 124.087 120.500 0.236 0.000 2.204 305 R HA 0.400 4.739 4.340 -0.000 0.000 0.341 305 R C 0.333 176.848 176.300 0.358 0.000 1.035 305 R CA -0.286 55.954 56.100 0.233 0.000 0.887 305 R CB 0.425 30.824 30.300 0.164 0.000 1.114 305 R HN 0.769 nan 8.270 nan 0.000 0.473 306 F N 2.898 122.969 119.950 0.202 0.000 2.637 306 F HA 0.229 4.756 4.527 -0.000 0.000 0.284 306 F C 0.656 176.558 175.800 0.170 0.000 1.105 306 F CA -0.141 58.007 58.000 0.247 0.000 1.356 306 F CB -0.147 38.960 39.000 0.178 0.000 1.096 306 F HN 0.322 nan 8.300 nan 0.000 0.616 307 L N 1.109 121.821 121.223 -0.852 0.000 2.131 307 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 307 L C -0.567 176.085 176.870 -0.364 0.000 1.092 307 L CA 1.104 55.542 54.840 -0.671 0.000 0.759 307 L CB -1.847 39.795 42.059 -0.694 0.000 0.903 307 L HN 0.132 nan 8.230 nan 0.000 0.435 308 P HA -0.152 nan 4.420 nan 0.000 0.228 308 P C 0.306 177.202 177.300 -0.672 0.000 1.151 308 P CA 1.315 64.032 63.100 -0.639 0.000 0.770 308 P CB -0.015 31.115 31.700 -0.951 0.000 0.786 309 Y N -1.838 118.464 120.300 0.003 0.000 2.584 309 Y HA 0.191 4.741 4.550 -0.000 0.000 0.254 309 Y C 0.956 176.900 175.900 0.073 0.000 1.177 309 Y CA -1.123 57.006 58.100 0.048 0.000 1.216 309 Y CB -0.207 38.297 38.460 0.073 0.000 1.172 309 Y HN -0.179 nan 8.280 nan 0.000 0.529 310 I N 1.942 122.587 120.570 0.124 0.000 2.683 310 I HA -0.115 4.055 4.170 -0.000 0.000 0.286 310 I C 0.624 176.797 176.117 0.094 0.000 1.175 310 I CA 0.444 61.818 61.300 0.124 0.000 1.429 310 I CB -0.117 37.933 38.000 0.083 0.000 1.371 310 I HN 0.486 nan 8.210 nan 0.000 0.569 311 N N 4.310 123.074 118.700 0.108 0.000 2.850 311 N HA -0.196 4.543 4.740 -0.000 0.000 0.249 311 N C 0.477 176.045 175.510 0.097 0.000 1.060 311 N CA 1.011 54.115 53.050 0.091 0.000 0.825 311 N CB -0.763 37.761 38.487 0.061 0.000 1.132 311 N HN 0.681 nan 8.380 nan 0.000 0.564 312 K N 0.426 120.903 120.400 0.129 0.000 2.447 312 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 312 K C 0.112 176.788 176.600 0.127 0.000 1.059 312 K CA 0.107 56.476 56.287 0.136 0.000 1.065 312 K CB 0.816 33.429 32.500 0.190 0.000 0.885 312 K HN 0.497 nan 8.250 nan 0.000 0.545 313 E N 0.550 120.825 120.200 0.124 0.000 2.352 313 E HA 0.207 4.557 4.350 -0.000 0.000 0.280 313 E C -1.343 175.320 176.600 0.104 0.000 0.930 313 E CA -1.068 55.392 56.400 0.101 0.000 0.765 313 E CB 1.380 31.135 29.700 0.091 0.000 1.219 313 E HN -0.155 nan 8.360 nan 0.000 0.434 314 K N 1.901 122.355 120.400 0.089 0.000 2.491 314 K HA 0.276 4.596 4.320 -0.000 0.000 0.279 314 K C 0.300 176.963 176.600 0.106 0.000 1.026 314 K CA 1.559 57.904 56.287 0.096 0.000 1.070 314 K CB -0.312 32.236 32.500 0.081 0.000 0.887 314 K HN 0.859 nan 8.250 nan 0.000 0.481 318 T N -3.997 110.592 114.554 0.058 0.000 2.940 318 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 318 T C 1.066 175.738 174.700 -0.047 0.000 1.033 318 T CA -0.047 62.057 62.100 0.008 0.000 1.033 318 T CB 1.320 70.178 68.868 -0.015 0.000 1.079 318 T HN 0.854 nan 8.240 nan 0.000 0.496 319 T N -0.797 113.654 114.554 -0.171 0.000 3.007 319 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 319 T C 1.512 176.052 174.700 -0.267 0.000 1.107 319 T CA 1.029 62.853 62.100 -0.460 0.000 1.118 319 T CB -0.694 67.623 68.868 -0.918 0.000 0.889 319 T HN 0.747 nan 8.240 nan 0.000 0.506 320 N N 1.163 119.801 118.700 -0.105 0.000 2.494 320 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 320 N C 1.369 176.895 175.510 0.027 0.000 1.076 320 N CA 0.455 53.491 53.050 -0.023 0.000 0.908 320 N CB -0.059 38.419 38.487 -0.016 0.000 0.967 320 N HN 0.335 nan 8.380 nan 0.000 0.449 321 K N 0.139 120.562 120.400 0.039 0.000 2.399 321 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 321 K C 0.333 177.017 176.600 0.139 0.000 1.103 321 K CA -0.311 56.024 56.287 0.080 0.000 0.986 321 K CB -0.023 32.517 32.500 0.067 0.000 0.952 321 K HN 0.167 nan 8.250 nan 0.000 0.541 322 N N 3.768 122.572 118.700 0.172 0.000 2.483 322 N HA -0.003 4.736 4.740 -0.000 0.000 0.264 322 N C -1.799 173.947 175.510 0.395 0.000 1.197 322 N CA -0.981 52.248 53.050 0.299 0.000 0.927 322 N CB 1.410 40.106 38.487 0.348 0.000 1.065 322 N HN -0.114 nan 8.380 nan 0.000 0.461 323 P HA -0.069 nan 4.420 nan 0.000 0.226 323 P C 1.115 178.604 177.300 0.315 0.000 1.153 323 P CA 0.897 64.163 63.100 0.276 0.000 0.777 323 P CB -0.032 31.777 31.700 0.181 0.000 0.794 324 F N -1.441 118.668 119.950 0.266 0.000 2.269 324 F HA -0.098 4.429 4.527 -0.001 0.000 0.301 324 F C 1.905 177.771 175.800 0.110 0.000 1.082 324 F CA 1.334 59.471 58.000 0.228 0.000 1.360 324 F CB -1.075 38.005 39.000 0.133 0.000 1.041 324 F HN -0.088 nan 8.300 nan 0.000 0.512 325 Y N -1.382 119.104 120.300 0.310 0.000 2.462 325 Y HA 0.141 4.691 4.550 -0.000 0.000 0.261 325 Y C 0.966 176.922 175.900 0.093 0.000 1.146 325 Y CA -0.245 57.950 58.100 0.159 0.000 1.283 325 Y CB -0.015 38.535 38.460 0.149 0.000 1.090 325 Y HN -0.130 nan 8.280 nan 0.000 0.526 326 Q N 0.000 119.949 119.800 0.249 0.000 2.315 326 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 326 Q CA 0.000 55.898 55.803 0.158 0.000 1.022 326 Q CB 0.000 28.826 28.738 0.147 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481