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 2okv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKAVVQRVTR ASVTVGGEQI SAIGRGICVL LGISLEDTQK ELEHMVRKIL DATA SEQUENCE NLRVFEDESG KHWSKSVMDK QYEILCVSQF TLQCVLKGNK PDFHLAMPTE DATA SEQUENCE QAEGFYNSFL EQLRKTYRPE LIKDGKFGAY MQVHIQNDGP VTIELESPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 2.126 122.516 120.400 -0.017 0.000 2.385 2 K HA 0.953 5.274 4.320 0.000 0.000 0.248 2 K C -1.393 175.203 176.600 -0.007 0.000 0.955 2 K CA -0.878 55.405 56.287 -0.006 0.000 0.816 2 K CB 2.509 35.001 32.500 -0.013 0.000 1.250 2 K HN 0.666 nan 8.250 nan 0.000 0.434 3 A N 1.429 124.254 122.820 0.010 0.000 2.486 3 A HA 0.558 4.878 4.320 0.000 0.000 0.300 3 A C -1.277 176.316 177.584 0.015 0.000 1.048 3 A CA -0.662 51.386 52.037 0.018 0.000 0.696 3 A CB 1.519 20.551 19.000 0.054 0.000 1.278 3 A HN 0.345 nan 8.150 nan 0.000 0.405 4 V N 2.324 122.245 119.914 0.011 0.000 2.370 4 V HA 0.469 4.589 4.120 0.000 0.000 0.283 4 V C -0.383 175.727 176.094 0.026 0.000 1.023 4 V CA -0.427 61.878 62.300 0.009 0.000 0.857 4 V CB 1.413 33.233 31.823 -0.005 0.000 0.985 4 V HN 0.651 nan 8.190 nan 0.000 0.443 5 V N 5.775 125.704 119.914 0.025 0.000 2.384 5 V HA 0.458 4.578 4.120 0.000 0.000 0.287 5 V C -0.242 175.867 176.094 0.024 0.000 1.020 5 V CA -0.543 61.781 62.300 0.040 0.000 0.850 5 V CB 1.583 33.431 31.823 0.043 0.000 0.987 5 V HN 0.912 nan 8.190 nan 0.000 0.436 6 Q N 3.503 123.326 119.800 0.038 0.000 2.333 6 Q HA 0.504 4.845 4.340 0.000 0.000 0.267 6 Q C -0.376 175.648 176.000 0.039 0.000 1.012 6 Q CA -0.709 55.111 55.803 0.029 0.000 0.824 6 Q CB 2.789 31.545 28.738 0.030 0.000 1.290 6 Q HN 0.641 nan 8.270 nan 0.000 0.449 7 R N 1.943 122.449 120.500 0.008 0.000 2.389 7 R HA 0.353 4.694 4.340 0.000 0.000 0.295 7 R C -0.616 175.717 176.300 0.056 0.000 1.075 7 R CA -0.216 55.883 56.100 -0.002 0.000 1.005 7 R CB 0.503 30.729 30.300 -0.124 0.000 0.987 7 R HN 0.489 nan 8.270 nan 0.000 0.452 8 V N 1.248 121.230 119.914 0.114 0.000 2.769 8 V HA 0.378 4.498 4.120 0.000 0.000 0.312 8 V C 0.843 176.979 176.094 0.070 0.000 1.061 8 V CA -0.224 62.126 62.300 0.082 0.000 0.931 8 V CB 1.638 33.505 31.823 0.074 0.000 1.010 8 V HN 0.947 nan 8.190 nan 0.000 0.433 9 T N 0.773 115.347 114.554 0.033 0.000 3.014 9 T HA 0.226 4.577 4.350 0.000 0.000 0.263 9 T C 0.672 175.355 174.700 -0.028 0.000 1.078 9 T CA 0.863 62.959 62.100 -0.006 0.000 1.135 9 T CB -0.169 68.697 68.868 -0.004 0.000 0.895 9 T HN 1.104 nan 8.240 nan 0.000 0.480 10 R N -0.655 119.845 120.500 -0.001 0.000 2.712 10 R HA 0.761 5.101 4.340 0.000 0.000 0.272 10 R C -2.019 174.297 176.300 0.028 0.000 1.032 10 R CA -0.964 55.135 56.100 -0.001 0.000 0.874 10 R CB 0.953 31.245 30.300 -0.013 0.000 1.256 10 R HN 0.198 nan 8.270 nan 0.000 0.468 11 A N 0.564 123.404 122.820 0.033 0.000 2.604 11 A HA 0.779 5.099 4.320 0.000 0.000 0.295 11 A C -1.271 176.345 177.584 0.052 0.000 1.067 11 A CA -0.184 51.888 52.037 0.059 0.000 0.683 11 A CB 1.909 20.950 19.000 0.070 0.000 1.281 11 A HN 1.228 nan 8.150 nan 0.000 0.407 12 S N -0.632 115.115 115.700 0.079 0.000 2.596 12 S HA 0.799 5.269 4.470 0.000 0.000 0.270 12 S C -1.379 173.290 174.600 0.114 0.000 1.155 12 S CA -0.692 57.543 58.200 0.058 0.000 0.827 12 S CB 1.341 64.526 63.200 -0.024 0.000 1.130 12 S HN 1.453 nan 8.310 nan 0.000 0.467 13 V N 1.182 121.146 119.914 0.084 0.000 2.540 13 V HA 0.789 4.910 4.120 0.000 0.000 0.302 13 V C -0.054 176.082 176.094 0.071 0.000 1.035 13 V CA -0.301 62.056 62.300 0.094 0.000 0.873 13 V CB 1.704 33.568 31.823 0.069 0.000 0.992 13 V HN 1.067 nan 8.190 nan 0.000 0.428 14 T N 3.736 118.343 114.554 0.088 0.000 2.887 14 T HA 0.728 5.079 4.350 0.000 0.000 0.288 14 T C -1.337 173.359 174.700 -0.006 0.000 1.021 14 T CA -0.353 61.772 62.100 0.041 0.000 1.000 14 T CB 1.648 70.556 68.868 0.067 0.000 1.034 14 T HN 0.374 nan 8.240 nan 0.000 0.467 15 V N 3.658 123.560 119.914 -0.021 0.000 2.447 15 V HA 0.597 4.718 4.120 0.000 0.000 0.292 15 V C 1.033 177.099 176.094 -0.046 0.000 1.021 15 V CA 0.024 62.296 62.300 -0.047 0.000 0.850 15 V CB 1.000 32.817 31.823 -0.010 0.000 1.005 15 V HN 1.292 nan 8.190 nan 0.000 0.426 16 G N 3.656 112.405 108.800 -0.086 0.000 2.203 16 G HA2 0.000 3.961 3.960 0.000 0.000 0.263 16 G HA3 0.000 3.961 3.960 0.000 0.000 0.263 16 G C 1.217 176.095 174.900 -0.036 0.000 1.012 16 G CA 0.966 46.031 45.100 -0.059 0.000 0.749 16 G HN 2.285 nan 8.290 nan 0.000 0.512 17 G N -1.050 107.730 108.800 -0.033 0.000 2.217 17 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 17 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 17 G C 0.203 175.094 174.900 -0.016 0.000 0.990 17 G CA 1.135 46.225 45.100 -0.016 0.000 0.627 17 G HN 1.603 nan 8.290 nan 0.000 0.522 18 E N 0.977 121.168 120.200 -0.014 0.000 2.257 18 E HA 0.428 4.778 4.350 0.000 0.000 0.278 18 E C 0.438 177.032 176.600 -0.009 0.000 1.049 18 E CA -0.440 55.954 56.400 -0.009 0.000 0.876 18 E CB 0.357 30.055 29.700 -0.002 0.000 1.035 18 E HN 0.340 nan 8.360 nan 0.000 0.419 19 Q N 5.469 125.260 119.800 -0.016 0.000 2.281 19 Q HA 0.022 4.362 4.340 0.000 0.000 0.267 19 Q C 0.221 176.221 176.000 -0.001 0.000 1.053 19 Q CA 0.070 55.862 55.803 -0.019 0.000 0.905 19 Q CB 0.570 29.288 28.738 -0.033 0.000 1.195 19 Q HN 0.667 nan 8.270 nan 0.000 0.398 20 I N 1.608 122.185 120.570 0.011 0.000 2.429 20 I HA 0.069 4.239 4.170 0.000 0.000 0.247 20 I C 0.634 176.769 176.117 0.029 0.000 1.099 20 I CA 0.953 62.268 61.300 0.026 0.000 1.422 20 I CB -1.099 36.924 38.000 0.040 0.000 1.112 20 I HN 0.753 nan 8.210 nan 0.000 0.430 21 S N -0.413 115.304 115.700 0.030 0.000 2.615 21 S HA 0.848 5.318 4.470 0.000 0.000 0.269 21 S C -0.978 173.636 174.600 0.024 0.000 1.161 21 S CA -0.389 57.830 58.200 0.032 0.000 0.817 21 S CB 2.605 65.837 63.200 0.053 0.000 1.131 21 S HN 0.390 nan 8.310 nan 0.000 0.467 22 A N 0.551 123.383 122.820 0.020 0.000 2.577 22 A HA 0.790 5.111 4.320 0.000 0.000 0.297 22 A C -0.952 176.640 177.584 0.015 0.000 1.060 22 A CA -0.708 51.336 52.037 0.011 0.000 0.697 22 A CB 0.754 19.747 19.000 -0.012 0.000 1.281 22 A HN 1.883 nan 8.150 nan 0.000 0.402 23 I N -0.604 119.976 120.570 0.016 0.000 3.002 23 I HA 0.971 5.141 4.170 0.000 0.000 0.310 23 I C 0.509 176.619 176.117 -0.013 0.000 1.087 23 I CA -0.688 60.618 61.300 0.011 0.000 1.017 23 I CB 2.007 40.030 38.000 0.037 0.000 1.226 23 I HN 0.739 nan 8.210 nan 0.000 0.443 24 G N 2.000 110.775 108.800 -0.041 0.000 3.182 24 G HA2 0.402 4.362 3.960 0.000 0.000 0.167 24 G HA3 0.402 4.362 3.960 0.000 0.000 0.167 24 G C -0.212 174.610 174.900 -0.130 0.000 1.537 24 G CA -0.960 44.090 45.100 -0.083 0.000 1.046 24 G HN 0.643 nan 8.290 nan 0.000 0.580 25 R N 0.250 120.580 120.500 -0.283 0.000 2.570 25 R HA 0.448 4.788 4.340 0.000 0.000 0.277 25 R C 0.501 176.562 176.300 -0.400 0.000 1.039 25 R CA 1.088 56.919 56.100 -0.447 0.000 1.065 25 R CB 0.495 30.236 30.300 -0.932 0.000 0.964 25 R HN 0.806 nan 8.270 nan 0.000 0.428 26 G N 2.159 110.944 108.800 -0.026 0.000 2.553 26 G HA2 0.098 4.058 3.960 0.000 0.000 0.106 26 G HA3 0.098 4.058 3.960 0.000 0.000 0.106 26 G C -1.553 173.620 174.900 0.455 0.000 1.126 26 G CA -0.540 44.729 45.100 0.282 0.000 1.075 26 G HN 0.553 nan 8.290 nan 0.000 0.472 27 I N -0.086 120.679 120.570 0.325 0.000 2.656 27 I HA 0.654 4.824 4.170 0.000 0.000 0.292 27 I C -1.208 175.014 176.117 0.176 0.000 1.144 27 I CA -0.886 60.564 61.300 0.251 0.000 1.038 27 I CB 1.790 39.962 38.000 0.285 0.000 1.244 27 I HN 0.826 nan 8.210 nan 0.000 0.420 28 C N 8.145 127.525 119.300 0.133 0.000 2.281 28 C HA 0.742 5.202 4.460 0.000 0.000 0.325 28 C C -0.341 174.714 174.990 0.109 0.000 1.282 28 C CA -0.130 58.958 59.018 0.116 0.000 1.640 28 C CB 0.276 28.069 27.740 0.088 0.000 2.288 28 C HN 0.559 nan 8.230 nan 0.000 0.507 29 V N 8.063 128.056 119.914 0.132 0.000 2.417 29 V HA 0.414 4.534 4.120 0.000 0.000 0.291 29 V C -0.098 176.061 176.094 0.108 0.000 1.024 29 V CA -0.357 62.021 62.300 0.129 0.000 0.861 29 V CB 1.454 33.389 31.823 0.187 0.000 0.985 29 V HN 0.761 nan 8.190 nan 0.000 0.436 30 L N 5.723 126.982 121.223 0.061 0.000 2.265 30 L HA 0.517 4.857 4.340 0.000 0.000 0.289 30 L C -0.603 176.271 176.870 0.008 0.000 1.033 30 L CA -0.442 54.411 54.840 0.022 0.000 0.814 30 L CB 1.464 43.514 42.059 -0.014 0.000 1.203 30 L HN 0.481 nan 8.230 nan 0.000 0.423 31 L N 3.550 124.774 121.223 0.003 0.000 2.280 31 L HA 0.636 4.976 4.340 0.000 0.000 0.287 31 L C 0.279 177.115 176.870 -0.057 0.000 1.023 31 L CA 0.076 54.895 54.840 -0.035 0.000 0.819 31 L CB 1.458 43.480 42.059 -0.061 0.000 1.212 31 L HN 0.505 nan 8.230 nan 0.000 0.420 32 G N 6.592 115.356 108.800 -0.060 0.000 2.468 32 G HA2 0.512 4.472 3.960 0.000 0.000 0.320 32 G HA3 0.512 4.472 3.960 0.000 0.000 0.320 32 G C -0.563 174.296 174.900 -0.069 0.000 1.137 32 G CA -0.386 44.685 45.100 -0.048 0.000 0.984 32 G HN 0.574 nan 8.290 nan 0.000 0.462 33 I N 2.561 123.082 120.570 -0.083 0.000 2.315 33 I HA 0.248 4.418 4.170 0.000 0.000 0.291 33 I C 0.889 176.904 176.117 -0.169 0.000 1.006 33 I CA -0.375 60.806 61.300 -0.199 0.000 1.265 33 I CB 1.692 39.509 38.000 -0.304 0.000 1.387 33 I HN 0.482 nan 8.210 nan 0.000 0.475 34 S N 6.040 121.628 115.700 -0.187 0.000 2.646 34 S HA 0.385 4.856 4.470 0.000 0.000 0.276 34 S C 1.129 175.635 174.600 -0.157 0.000 1.222 34 S CA -0.697 57.423 58.200 -0.133 0.000 1.014 34 S CB 1.307 64.448 63.200 -0.099 0.000 0.991 34 S HN 0.684 nan 8.310 nan 0.000 0.533 35 L N 1.205 122.367 121.223 -0.102 0.000 2.089 35 L HA -0.147 4.193 4.340 0.000 0.000 0.213 35 L C 2.488 179.322 176.870 -0.060 0.000 1.079 35 L CA 1.723 56.520 54.840 -0.072 0.000 0.758 35 L CB -0.387 41.645 42.059 -0.044 0.000 0.891 35 L HN 0.807 nan 8.230 nan 0.000 0.433 36 E N -0.758 119.407 120.200 -0.058 0.000 2.481 36 E HA -0.047 4.303 4.350 0.000 0.000 0.195 36 E C 0.004 176.592 176.600 -0.020 0.000 1.047 36 E CA -0.056 56.326 56.400 -0.030 0.000 0.867 36 E CB 0.008 29.692 29.700 -0.026 0.000 0.858 36 E HN 0.468 nan 8.360 nan 0.000 0.513 37 D N 1.125 121.483 120.400 -0.070 0.000 2.399 37 D HA 0.093 4.733 4.640 0.000 0.000 0.241 37 D C 0.098 176.491 176.300 0.155 0.000 1.133 37 D CA 0.759 54.735 54.000 -0.040 0.000 0.890 37 D CB 1.418 42.039 40.800 -0.299 0.000 1.201 37 D HN -0.148 nan 8.370 nan 0.000 0.432 38 T N 0.236 114.958 114.554 0.279 0.000 2.804 38 T HA 0.098 4.449 4.350 0.000 0.000 0.290 38 T C 0.802 175.669 174.700 0.278 0.000 1.099 38 T CA -0.438 61.829 62.100 0.278 0.000 1.011 38 T CB 1.601 70.543 68.868 0.123 0.000 1.291 38 T HN 0.182 nan 8.240 nan 0.000 0.523 39 Q N 1.082 120.956 119.800 0.122 0.000 2.135 39 Q HA -0.046 4.294 4.340 0.000 0.000 0.204 39 Q C 2.035 178.086 176.000 0.085 0.000 0.981 39 Q CA 2.113 57.940 55.803 0.039 0.000 0.856 39 Q CB -0.135 28.605 28.738 0.003 0.000 0.902 39 Q HN 0.561 nan 8.270 nan 0.000 0.425 40 K N -0.337 120.105 120.400 0.071 0.000 2.032 40 K HA -0.193 4.127 4.320 0.000 0.000 0.209 40 K C 1.634 178.251 176.600 0.028 0.000 1.048 40 K CA 1.657 57.956 56.287 0.019 0.000 0.927 40 K CB -0.003 32.446 32.500 -0.086 0.000 0.712 40 K HN 0.270 nan 8.250 nan 0.000 0.441 41 E N 1.069 121.317 120.200 0.081 0.000 2.152 41 E HA -0.195 4.155 4.350 0.000 0.000 0.192 41 E C 2.170 178.948 176.600 0.296 0.000 0.983 41 E CA 0.588 57.074 56.400 0.143 0.000 0.818 41 E CB -0.548 29.227 29.700 0.125 0.000 0.758 41 E HN 0.383 nan 8.360 nan 0.000 0.467 42 L N 1.296 122.736 121.223 0.363 0.000 1.970 42 L HA -0.240 4.100 4.340 0.000 0.000 0.212 42 L C 2.315 179.353 176.870 0.280 0.000 1.071 42 L CA 1.838 56.921 54.840 0.406 0.000 0.751 42 L CB -0.130 42.010 42.059 0.134 0.000 0.889 42 L HN 0.032 nan 8.230 nan 0.000 0.432 43 E N -1.219 119.094 120.200 0.189 0.000 2.077 43 E HA -0.261 4.089 4.350 0.000 0.000 0.193 43 E C 2.038 178.743 176.600 0.175 0.000 0.989 43 E CA 1.455 57.937 56.400 0.138 0.000 0.800 43 E CB -0.168 29.610 29.700 0.131 0.000 0.746 43 E HN 0.603 nan 8.360 nan 0.000 0.452 44 H N -0.189 118.931 119.070 0.084 0.000 2.353 44 H HA -0.105 4.451 4.556 0.000 0.000 0.300 44 H C 1.853 177.245 175.328 0.106 0.000 1.090 44 H CA 1.588 57.684 56.048 0.080 0.000 1.327 44 H CB -0.108 29.700 29.762 0.078 0.000 1.383 44 H HN 0.082 nan 8.280 nan 0.000 0.508 45 M N -0.136 119.643 119.600 0.298 0.000 2.132 45 M HA -0.088 4.392 4.480 0.000 0.000 0.263 45 M C 1.985 178.442 176.300 0.262 0.000 1.065 45 M CA 0.973 56.452 55.300 0.298 0.000 1.122 45 M CB -0.310 32.529 32.600 0.399 0.000 1.365 45 M HN 0.073 nan 8.290 nan 0.000 0.411 46 V N 0.647 120.670 119.914 0.181 0.000 2.252 46 V HA -0.347 3.774 4.120 0.000 0.000 0.249 46 V C 2.462 178.552 176.094 -0.007 0.000 1.056 46 V CA 2.282 64.561 62.300 -0.035 0.000 1.022 46 V CB -0.793 30.901 31.823 -0.214 0.000 0.641 46 V HN 0.488 nan 8.190 nan 0.000 0.445 47 R N -0.136 120.360 120.500 -0.006 0.000 2.083 47 R HA -0.186 4.155 4.340 0.000 0.000 0.237 47 R C 2.438 178.733 176.300 -0.009 0.000 1.137 47 R CA 1.669 57.749 56.100 -0.034 0.000 0.951 47 R CB -0.376 29.876 30.300 -0.080 0.000 0.851 47 R HN 0.516 nan 8.270 nan 0.000 0.434 48 K N 0.409 120.827 120.400 0.029 0.000 2.057 48 K HA -0.119 4.201 4.320 0.000 0.000 0.207 48 K C 2.121 178.749 176.600 0.047 0.000 1.049 48 K CA 1.324 57.636 56.287 0.040 0.000 0.931 48 K CB -0.158 32.384 32.500 0.070 0.000 0.714 48 K HN 0.163 nan 8.250 nan 0.000 0.440 49 I N 1.030 121.645 120.570 0.074 0.000 2.252 49 I HA -0.268 3.903 4.170 0.000 0.000 0.245 49 I C 2.112 178.253 176.117 0.040 0.000 1.102 49 I CA 1.158 62.510 61.300 0.086 0.000 1.385 49 I CB -0.130 37.957 38.000 0.146 0.000 1.064 49 I HN 0.120 nan 8.210 nan 0.000 0.414 50 L N 0.158 121.375 121.223 -0.010 0.000 2.291 50 L HA -0.136 4.205 4.340 0.000 0.000 0.214 50 L C 1.354 178.175 176.870 -0.081 0.000 1.120 50 L CA 1.344 56.128 54.840 -0.093 0.000 0.799 50 L CB -0.461 41.518 42.059 -0.133 0.000 0.925 50 L HN 0.313 nan 8.230 nan 0.000 0.446 51 N N -1.044 117.638 118.700 -0.031 0.000 2.254 51 N HA 0.097 4.837 4.740 0.000 0.000 0.190 51 N C 0.306 175.827 175.510 0.018 0.000 1.107 51 N CA -0.142 52.898 53.050 -0.016 0.000 0.869 51 N CB 0.515 38.989 38.487 -0.022 0.000 0.983 51 N HN 0.079 nan 8.380 nan 0.000 0.487 52 L N 2.246 123.489 121.223 0.033 0.000 2.500 52 L HA 0.125 4.466 4.340 0.000 0.000 0.272 52 L C -0.230 176.687 176.870 0.079 0.000 1.149 52 L CA 0.256 55.121 54.840 0.042 0.000 0.897 52 L CB 0.216 42.296 42.059 0.036 0.000 1.178 52 L HN 0.116 nan 8.230 nan 0.000 0.473 53 R N 4.375 124.925 120.500 0.085 0.000 2.608 53 R HA 0.135 4.476 4.340 0.000 0.000 0.277 53 R C 0.531 176.964 176.300 0.222 0.000 1.341 53 R CA -0.254 55.940 56.100 0.157 0.000 1.199 53 R CB 0.800 31.196 30.300 0.160 0.000 1.156 53 R HN 0.556 nan 8.270 nan 0.000 0.558 54 V N 2.941 122.924 119.914 0.114 0.000 3.605 54 V HA 0.217 4.338 4.120 0.000 0.000 0.284 54 V C -0.359 175.573 176.094 -0.270 0.000 1.386 54 V CA 0.398 62.703 62.300 0.009 0.000 1.053 54 V CB 0.118 31.778 31.823 -0.271 0.000 0.857 54 V HN 0.399 nan 8.190 nan 0.000 0.436 55 F N 0.419 120.450 119.950 0.136 0.000 2.470 55 F HA 0.501 5.028 4.527 0.001 0.000 0.329 55 F C 0.719 176.481 175.800 -0.063 0.000 1.072 55 F CA -0.893 57.118 58.000 0.018 0.000 0.989 55 F CB 0.991 40.005 39.000 0.024 0.000 1.193 55 F HN -0.056 nan 8.300 nan 0.000 0.481 56 E N 0.841 121.083 120.200 0.069 0.000 2.349 56 E HA 0.142 4.492 4.350 0.000 0.000 0.265 56 E C -0.817 175.805 176.600 0.036 0.000 1.064 56 E CA -0.763 55.628 56.400 -0.014 0.000 0.886 56 E CB 0.612 30.278 29.700 -0.056 0.000 1.036 56 E HN 0.508 nan 8.360 nan 0.000 0.413 57 D N 0.916 121.329 120.400 0.021 0.000 2.433 57 D HA -0.062 4.578 4.640 0.000 0.000 0.255 57 D C 0.800 177.104 176.300 0.007 0.000 1.226 57 D CA -0.385 53.622 54.000 0.011 0.000 1.015 57 D CB 0.527 41.334 40.800 0.012 0.000 1.091 57 D HN 0.358 nan 8.370 nan 0.000 0.527 58 E N -0.523 119.677 120.200 -0.000 0.000 2.204 58 E HA -0.125 4.225 4.350 0.000 0.000 0.195 58 E C 1.693 178.296 176.600 0.005 0.000 0.990 58 E CA 1.205 57.606 56.400 0.001 0.000 0.821 58 E CB -0.329 29.368 29.700 -0.004 0.000 0.750 58 E HN 0.385 nan 8.360 nan 0.000 0.477 59 S N -1.219 114.484 115.700 0.005 0.000 2.481 59 S HA 0.105 4.575 4.470 0.000 0.000 0.231 59 S C 1.479 176.084 174.600 0.009 0.000 0.996 59 S CA 0.757 58.960 58.200 0.005 0.000 0.942 59 S CB 0.050 63.251 63.200 0.003 0.000 0.768 59 S HN 0.567 nan 8.310 nan 0.000 0.520 60 G N 1.473 110.283 108.800 0.016 0.000 2.175 60 G HA2 -0.256 3.705 3.960 0.000 0.000 0.244 60 G HA3 -0.256 3.705 3.960 0.000 0.000 0.244 60 G C 0.075 175.012 174.900 0.062 0.000 0.982 60 G CA -0.028 45.092 45.100 0.032 0.000 0.641 60 G HN 0.435 nan 8.290 nan 0.000 0.527 61 K N 1.276 121.690 120.400 0.025 0.000 2.472 61 K HA 0.134 4.454 4.320 0.000 0.000 0.280 61 K C 0.484 177.097 176.600 0.023 0.000 1.028 61 K CA -0.133 56.158 56.287 0.008 0.000 1.045 61 K CB -0.047 32.456 32.500 0.005 0.000 0.902 61 K HN 0.600 nan 8.250 nan 0.000 0.478 62 H N 2.631 121.515 119.070 -0.310 0.000 2.679 62 H HA -0.060 4.496 4.556 0.001 0.000 0.369 62 H C -0.168 174.892 175.328 -0.447 0.000 1.178 62 H CA 0.014 55.644 56.048 -0.696 0.000 1.419 62 H CB 0.375 29.356 29.762 -1.301 0.000 1.458 62 H HN 0.800 nan 8.280 nan 0.000 0.605 63 W N 0.210 121.575 121.300 0.108 0.000 5.121 63 W HA -0.244 4.415 4.660 -0.000 0.000 0.372 63 W C 0.926 177.477 176.519 0.053 0.000 1.394 63 W CA 0.282 57.658 57.345 0.052 0.000 0.885 63 W CB -2.057 27.434 29.460 0.051 0.000 2.520 63 W HN 0.542 nan 8.180 nan 0.000 1.455 64 S N -2.153 113.658 115.700 0.184 0.000 2.526 64 S HA 0.219 4.689 4.470 0.000 0.000 0.220 64 S C 0.498 175.165 174.600 0.110 0.000 1.017 64 S CA -0.255 58.022 58.200 0.129 0.000 0.930 64 S CB 0.585 63.832 63.200 0.079 0.000 0.856 64 S HN 0.107 nan 8.310 nan 0.000 0.497 65 K N 2.547 123.036 120.400 0.148 0.000 2.427 65 K HA 0.483 4.804 4.320 0.000 0.000 0.252 65 K C -0.471 176.271 176.600 0.235 0.000 0.931 65 K CA -0.188 56.179 56.287 0.133 0.000 0.793 65 K CB 2.218 34.765 32.500 0.077 0.000 1.211 65 K HN 0.350 nan 8.250 nan 0.000 0.426 66 S N 0.045 115.834 115.700 0.147 0.000 2.655 66 S HA 0.129 4.600 4.470 0.000 0.000 0.265 66 S C 1.341 176.044 174.600 0.172 0.000 1.240 66 S CA -0.606 57.707 58.200 0.189 0.000 0.986 66 S CB 1.173 64.402 63.200 0.047 0.000 0.985 66 S HN 0.334 nan 8.310 nan 0.000 0.562 67 V N 0.986 121.028 119.914 0.213 0.000 2.392 67 V HA -0.185 3.935 4.120 0.000 0.000 0.249 67 V C 2.157 178.134 176.094 -0.195 0.000 1.059 67 V CA 2.254 64.578 62.300 0.040 0.000 1.051 67 V CB -0.853 31.080 31.823 0.184 0.000 0.658 67 V HN 0.868 nan 8.190 nan 0.000 0.455 68 M N -0.935 118.472 119.600 -0.321 0.000 2.200 68 M HA -0.089 4.391 4.480 0.000 0.000 0.265 68 M C 1.878 178.087 176.300 -0.151 0.000 1.066 68 M CA 1.794 56.846 55.300 -0.414 0.000 1.127 68 M CB -0.609 31.694 32.600 -0.494 0.000 1.379 68 M HN 0.329 nan 8.290 nan 0.000 0.420 69 D N 0.772 121.087 120.400 -0.142 0.000 2.123 69 D HA -0.145 4.495 4.640 0.000 0.000 0.196 69 D C 1.825 178.001 176.300 -0.206 0.000 0.992 69 D CA 1.198 55.125 54.000 -0.123 0.000 0.833 69 D CB -0.227 40.523 40.800 -0.083 0.000 0.954 69 D HN 0.174 nan 8.370 nan 0.000 0.455 70 K N 0.350 120.521 120.400 -0.382 0.000 2.418 70 K HA 0.028 4.348 4.320 0.000 0.000 0.195 70 K C 0.416 176.707 176.600 -0.514 0.000 1.035 70 K CA 0.094 55.944 56.287 -0.728 0.000 1.003 70 K CB 0.167 31.681 32.500 -1.644 0.000 0.793 70 K HN 0.128 nan 8.250 nan 0.000 0.494 71 Q N -0.235 119.462 119.800 -0.171 0.000 2.453 71 Q HA -0.245 4.095 4.340 0.000 0.000 0.294 71 Q C -0.583 175.526 176.000 0.183 0.000 1.295 71 Q CA 0.934 56.788 55.803 0.085 0.000 0.853 71 Q CB -2.381 26.383 28.738 0.043 0.000 1.193 71 Q HN 0.491 nan 8.270 nan 0.000 0.461 72 Y N -0.357 119.943 120.300 -0.000 0.000 2.418 72 Y HA 0.327 4.877 4.550 0.000 0.000 0.327 72 Y C 1.336 177.296 175.900 0.101 0.000 1.309 72 Y CA -1.086 56.980 58.100 -0.056 0.000 1.423 72 Y CB 0.997 39.271 38.460 -0.309 0.000 1.423 72 Y HN 0.037 nan 8.280 nan 0.000 0.532 73 E N 0.644 120.980 120.200 0.226 0.000 2.232 73 E HA 0.475 4.826 4.350 0.000 0.000 0.265 73 E C -1.379 175.354 176.600 0.222 0.000 1.001 73 E CA -0.635 55.876 56.400 0.184 0.000 0.870 73 E CB 1.891 31.641 29.700 0.084 0.000 1.175 73 E HN 0.322 nan 8.360 nan 0.000 0.407 74 I N 2.263 122.959 120.570 0.210 0.000 2.466 74 I HA 0.216 4.386 4.170 0.000 0.000 0.289 74 I C -1.275 174.941 176.117 0.165 0.000 1.026 74 I CA -0.902 60.522 61.300 0.207 0.000 1.078 74 I CB 1.440 39.581 38.000 0.235 0.000 1.249 74 I HN 0.215 nan 8.210 nan 0.000 0.429 75 L N 7.687 129.004 121.223 0.157 0.000 2.276 75 L HA 0.536 4.876 4.340 0.000 0.000 0.286 75 L C -0.732 176.244 176.870 0.176 0.000 1.024 75 L CA -0.016 54.913 54.840 0.147 0.000 0.826 75 L CB 0.685 42.814 42.059 0.118 0.000 1.211 75 L HN 0.640 nan 8.230 nan 0.000 0.422 76 C N 4.366 123.797 119.300 0.219 0.000 2.355 76 C HA 0.827 5.287 4.460 0.000 0.000 0.332 76 C C -0.090 175.091 174.990 0.318 0.000 1.255 76 C CA -0.935 58.256 59.018 0.289 0.000 1.792 76 C CB 0.980 28.950 27.740 0.383 0.000 2.300 76 C HN 0.606 nan 8.230 nan 0.000 0.515 77 V N 2.985 123.042 119.914 0.239 0.000 2.638 77 V HA 0.472 4.593 4.120 0.000 0.000 0.306 77 V C 0.051 176.136 176.094 -0.015 0.000 1.052 77 V CA -0.375 61.993 62.300 0.114 0.000 0.885 77 V CB 2.197 34.042 31.823 0.036 0.000 0.999 77 V HN 1.005 nan 8.190 nan 0.000 0.424 78 S N 3.238 118.740 115.700 -0.330 0.000 2.549 78 S HA 0.548 5.018 4.470 0.000 0.000 0.279 78 S C -0.319 174.116 174.600 -0.276 0.000 1.321 78 S CA -0.482 57.474 58.200 -0.407 0.000 1.054 78 S CB 1.263 64.020 63.200 -0.739 0.000 0.899 78 S HN 0.793 nan 8.310 nan 0.000 0.497 79 Q N 1.471 121.157 119.800 -0.189 0.000 3.412 79 Q HA 0.327 4.667 4.340 0.000 0.000 0.219 79 Q C -0.195 175.677 176.000 -0.213 0.000 0.913 79 Q CA -0.626 55.035 55.803 -0.236 0.000 0.722 79 Q CB -0.072 28.560 28.738 -0.176 0.000 1.385 79 Q HN 0.750 nan 8.270 nan 0.000 0.461 80 F N -0.060 119.765 119.950 -0.207 0.000 2.451 80 F HA 0.075 4.602 4.527 0.001 0.000 0.299 80 F C 1.522 177.255 175.800 -0.111 0.000 1.101 80 F CA 1.175 59.074 58.000 -0.169 0.000 1.436 80 F CB -0.429 38.439 39.000 -0.219 0.000 1.074 80 F HN 0.431 nan 8.300 nan 0.000 0.553 81 T N 0.904 114.999 114.554 -0.764 0.000 2.929 81 T HA -0.050 4.300 4.350 0.000 0.000 0.271 81 T C 1.836 176.534 174.700 -0.003 0.000 1.085 81 T CA 1.264 63.134 62.100 -0.383 0.000 1.125 81 T CB -0.519 68.042 68.868 -0.512 0.000 0.874 81 T HN 0.478 nan 8.240 nan 0.000 0.494 82 L N 0.281 121.466 121.223 -0.063 0.000 2.265 82 L HA 0.020 4.360 4.340 0.000 0.000 0.215 82 L C 1.657 178.543 176.870 0.027 0.000 1.117 82 L CA 0.820 55.651 54.840 -0.016 0.000 0.782 82 L CB -0.297 41.740 42.059 -0.038 0.000 0.914 82 L HN 0.206 nan 8.230 nan 0.000 0.441 83 Q N 0.066 119.914 119.800 0.080 0.000 3.207 83 Q HA 0.118 4.458 4.340 0.000 0.000 0.335 83 Q C -0.673 175.407 176.000 0.133 0.000 1.374 83 Q CA -0.058 55.795 55.803 0.083 0.000 1.023 83 Q CB 0.398 29.186 28.738 0.083 0.000 1.576 83 Q HN 0.312 nan 8.270 nan 0.000 0.515 84 C N 0.040 119.380 119.300 0.066 0.000 2.411 84 C HA 0.688 5.148 4.460 0.000 0.000 0.330 84 C C 1.464 176.418 174.990 -0.061 0.000 1.224 84 C CA -0.498 58.500 59.018 -0.034 0.000 1.770 84 C CB 0.434 28.152 27.740 -0.037 0.000 2.297 84 C HN 0.564 nan 8.230 nan 0.000 0.507 85 V N 4.630 124.496 119.914 -0.079 0.000 2.365 85 V HA 0.522 4.642 4.120 0.000 0.000 0.232 85 V C 1.704 177.770 176.094 -0.046 0.000 1.065 85 V CA 2.157 64.443 62.300 -0.024 0.000 1.054 85 V CB -1.634 30.234 31.823 0.075 0.000 0.685 85 V HN 2.402 nan 8.190 nan 0.000 0.480 86 L N -2.080 119.103 121.223 -0.067 0.000 7.420 86 L HA 0.036 4.377 4.340 0.000 0.000 0.053 86 L C 1.363 178.204 176.870 -0.048 0.000 2.416 86 L CA 1.681 56.483 54.840 -0.064 0.000 1.116 86 L CB -2.282 nan 42.059 nan 0.000 3.177 86 L HN 0.833 nan 8.230 nan 0.000 1.260 87 K N 0.469 120.849 120.400 -0.034 0.000 3.130 87 K HA 0.084 4.404 4.320 0.000 0.000 0.282 87 K C 0.432 177.012 176.600 -0.032 0.000 1.145 87 K CA 1.640 57.910 56.287 -0.029 0.000 0.831 87 K CB -1.600 30.884 32.500 -0.027 0.000 1.226 87 K HN 2.964 nan 8.250 nan 0.000 0.478 88 G N -0.865 107.913 108.800 -0.036 0.000 2.361 88 G HA2 0.119 4.079 3.960 0.000 0.000 0.299 88 G HA3 0.119 4.079 3.960 0.000 0.000 0.299 88 G C -0.026 174.850 174.900 -0.040 0.000 1.544 88 G CA -0.264 44.815 45.100 -0.036 0.000 0.860 88 G HN 0.079 nan 8.290 nan 0.000 0.610 89 N N -0.078 118.602 118.700 -0.033 0.000 2.289 89 N HA -0.100 4.641 4.740 0.000 0.000 0.184 89 N C 0.633 176.120 175.510 -0.039 0.000 1.016 89 N CA 0.973 54.005 53.050 -0.031 0.000 0.872 89 N CB -0.138 38.336 38.487 -0.021 0.000 0.973 89 N HN 0.597 nan 8.380 nan 0.000 0.433 90 K N 1.588 121.960 120.400 -0.047 0.000 2.383 90 K HA 0.215 4.535 4.320 0.000 0.000 0.286 90 K C -2.353 174.176 176.600 -0.117 0.000 1.051 90 K CA -1.506 54.745 56.287 -0.060 0.000 0.974 90 K CB 0.368 32.837 32.500 -0.052 0.000 0.968 90 K HN 0.166 nan 8.250 nan 0.000 0.475 91 P HA 0.046 nan 4.420 nan 0.000 0.275 91 P C -0.981 175.965 177.300 -0.590 0.000 1.227 91 P CA -0.168 62.699 63.100 -0.388 0.000 0.781 91 P CB 0.644 32.103 31.700 -0.403 0.000 0.906 92 D N 1.821 121.853 120.400 -0.614 0.000 2.649 92 D HA 0.242 4.882 4.640 0.000 0.000 0.249 92 D C -0.810 175.224 176.300 -0.444 0.000 1.112 92 D CA -0.442 53.300 54.000 -0.431 0.000 0.850 92 D CB 0.949 41.680 40.800 -0.115 0.000 1.399 92 D HN 0.177 nan 8.370 nan 0.000 0.503 93 F N 1.987 122.031 119.950 0.156 0.000 2.750 93 F HA 0.148 4.675 4.527 0.000 0.000 0.297 93 F C 1.817 177.658 175.800 0.068 0.000 1.138 93 F CA -0.461 57.615 58.000 0.125 0.000 1.346 93 F CB -0.112 39.006 39.000 0.197 0.000 0.965 93 F HN 0.499 nan 8.300 nan 0.000 0.514 94 H N -1.729 117.393 119.070 0.087 0.000 2.489 94 H HA -0.097 4.459 4.556 0.000 0.000 0.293 94 H C 1.690 177.044 175.328 0.043 0.000 1.066 94 H CA 1.261 57.339 56.048 0.049 0.000 1.305 94 H CB -0.013 29.756 29.762 0.011 0.000 1.386 94 H HN 0.236 nan 8.280 nan 0.000 0.551 95 L N 0.785 121.717 121.223 -0.486 0.000 2.418 95 L HA 0.318 4.658 4.340 0.000 0.000 0.218 95 L C 1.225 178.027 176.870 -0.114 0.000 1.125 95 L CA 0.592 55.227 54.840 -0.342 0.000 0.835 95 L CB -0.693 41.145 42.059 -0.369 0.000 0.953 95 L HN 0.494 nan 8.230 nan 0.000 0.454 96 A N -0.081 122.731 122.820 -0.013 0.000 2.440 96 A HA 0.206 4.526 4.320 0.000 0.000 0.251 96 A C 0.496 178.065 177.584 -0.026 0.000 1.089 96 A CA -0.328 51.723 52.037 0.025 0.000 0.779 96 A CB -0.118 18.968 19.000 0.143 0.000 1.022 96 A HN 0.239 nan 8.150 nan 0.000 0.492 97 M N 3.486 123.053 119.600 -0.054 0.000 2.252 97 M HA 0.164 4.644 4.480 0.000 0.000 0.348 97 M C -2.063 174.210 176.300 -0.044 0.000 1.334 97 M CA -1.221 54.044 55.300 -0.058 0.000 1.071 97 M CB 0.204 32.742 32.600 -0.103 0.000 1.763 97 M HN 0.364 nan 8.290 nan 0.000 0.452 98 P HA -0.047 nan 4.420 nan 0.000 0.265 98 P C 0.339 177.633 177.300 -0.010 0.000 1.187 98 P CA 0.202 63.275 63.100 -0.044 0.000 0.766 98 P CB 0.470 32.157 31.700 -0.021 0.000 0.820 99 T N 1.205 115.745 114.554 -0.023 0.000 2.822 99 T HA -0.167 4.183 4.350 0.000 0.000 0.270 99 T C 1.405 176.169 174.700 0.108 0.000 1.064 99 T CA 1.556 63.714 62.100 0.096 0.000 1.131 99 T CB -0.319 68.582 68.868 0.053 0.000 0.858 99 T HN 0.494 nan 8.240 nan 0.000 0.483 100 E N 0.733 120.957 120.200 0.041 0.000 2.072 100 E HA -0.156 4.194 4.350 0.000 0.000 0.190 100 E C 2.149 178.755 176.600 0.010 0.000 0.982 100 E CA 0.954 57.366 56.400 0.020 0.000 0.803 100 E CB -0.618 29.089 29.700 0.013 0.000 0.755 100 E HN 0.598 nan 8.360 nan 0.000 0.453 101 Q N 0.533 120.350 119.800 0.028 0.000 2.163 101 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 101 Q C 2.142 178.190 176.000 0.079 0.000 0.954 101 Q CA 0.940 56.774 55.803 0.051 0.000 0.851 101 Q CB -0.004 28.770 28.738 0.059 0.000 0.928 101 Q HN 0.293 nan 8.270 nan 0.000 0.459 102 A N 0.945 123.810 122.820 0.075 0.000 1.972 102 A HA -0.242 4.079 4.320 0.000 0.000 0.219 102 A C 1.819 179.408 177.584 0.009 0.000 1.169 102 A CA 1.673 53.788 52.037 0.131 0.000 0.635 102 A CB -0.541 18.588 19.000 0.215 0.000 0.810 102 A HN 0.568 nan 8.150 nan 0.000 0.446 103 E N -0.536 119.455 120.200 -0.349 0.000 2.031 103 E HA -0.110 4.240 4.350 0.000 0.000 0.193 103 E C 2.096 178.528 176.600 -0.279 0.000 0.994 103 E CA 1.168 57.030 56.400 -0.897 0.000 0.800 103 E CB -0.476 28.705 29.700 -0.864 0.000 0.752 103 E HN 0.486 nan 8.360 nan 0.000 0.447 104 G N 0.224 108.964 108.800 -0.101 0.000 2.440 104 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 104 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 104 G C 1.413 176.354 174.900 0.068 0.000 1.154 104 G CA 0.726 45.820 45.100 -0.010 0.000 0.767 104 G HN 0.371 nan 8.290 nan 0.000 0.552 105 F N -0.065 119.893 119.950 0.012 0.000 2.069 105 F HA -0.124 4.404 4.527 0.000 0.000 0.298 105 F C 2.417 178.300 175.800 0.138 0.000 1.113 105 F CA 1.805 59.850 58.000 0.075 0.000 1.214 105 F CB -0.221 38.829 39.000 0.083 0.000 0.978 105 F HN 0.189 nan 8.300 nan 0.000 0.474 106 Y N 1.654 122.161 120.300 0.346 0.000 2.114 106 Y HA -0.338 4.212 4.550 0.000 0.000 0.282 106 Y C 2.342 178.377 175.900 0.225 0.000 1.165 106 Y CA 2.240 60.512 58.100 0.287 0.000 1.148 106 Y CB -0.964 37.633 38.460 0.228 0.000 0.972 106 Y HN 0.071 nan 8.280 nan 0.000 0.504 107 N N -0.242 118.497 118.700 0.064 0.000 2.069 107 N HA -0.186 4.555 4.740 0.000 0.000 0.191 107 N C 2.041 177.513 175.510 -0.064 0.000 1.031 107 N CA 1.760 54.790 53.050 -0.034 0.000 0.852 107 N CB -0.731 37.751 38.487 -0.008 0.000 1.018 107 N HN 0.326 nan 8.380 nan 0.000 0.423 108 S N 0.587 116.252 115.700 -0.059 0.000 2.368 108 S HA -0.107 4.363 4.470 0.000 0.000 0.225 108 S C 1.715 176.250 174.600 -0.109 0.000 1.030 108 S CA 0.676 58.809 58.200 -0.112 0.000 0.999 108 S CB -0.415 62.672 63.200 -0.188 0.000 0.844 108 S HN 0.415 nan 8.310 nan 0.000 0.459 109 F N 2.260 122.083 119.950 -0.211 0.000 2.102 109 F HA -0.081 4.446 4.527 0.000 0.000 0.298 109 F C 1.858 177.568 175.800 -0.150 0.000 1.105 109 F CA 1.298 59.212 58.000 -0.143 0.000 1.239 109 F CB -0.308 38.688 39.000 -0.006 0.000 0.991 109 F HN 0.086 nan 8.300 nan 0.000 0.474 110 L N 0.069 121.235 121.223 -0.094 0.000 2.083 110 L HA -0.205 4.136 4.340 0.000 0.000 0.209 110 L C 2.430 179.197 176.870 -0.172 0.000 1.083 110 L CA 1.777 56.515 54.840 -0.170 0.000 0.752 110 L CB -0.706 41.239 42.059 -0.189 0.000 0.899 110 L HN 0.204 nan 8.230 nan 0.000 0.433 111 E N 0.171 120.284 120.200 -0.144 0.000 2.106 111 E HA -0.268 4.082 4.350 0.000 0.000 0.192 111 E C 2.036 178.554 176.600 -0.136 0.000 0.984 111 E CA 1.210 57.541 56.400 -0.114 0.000 0.806 111 E CB 0.014 29.660 29.700 -0.089 0.000 0.750 111 E HN 0.297 nan 8.360 nan 0.000 0.458 112 Q N 0.017 119.701 119.800 -0.193 0.000 2.119 112 Q HA -0.049 4.291 4.340 0.000 0.000 0.201 112 Q C 2.130 178.004 176.000 -0.209 0.000 0.972 112 Q CA 1.342 57.026 55.803 -0.197 0.000 0.847 112 Q CB -0.364 28.233 28.738 -0.235 0.000 0.903 112 Q HN 0.430 nan 8.270 nan 0.000 0.433 113 L N -0.232 120.808 121.223 -0.305 0.000 2.017 113 L HA -0.178 4.162 4.340 0.000 0.000 0.208 113 L C 2.476 179.309 176.870 -0.063 0.000 1.073 113 L CA 1.500 56.205 54.840 -0.225 0.000 0.745 113 L CB -0.215 41.671 42.059 -0.288 0.000 0.894 113 L HN 0.289 nan 8.230 nan 0.000 0.432 114 R N 0.164 120.621 120.500 -0.073 0.000 2.075 114 R HA -0.192 4.148 4.340 0.000 0.000 0.232 114 R C 2.264 178.545 176.300 -0.032 0.000 1.126 114 R CA 1.674 57.751 56.100 -0.039 0.000 0.963 114 R CB -0.235 30.034 30.300 -0.052 0.000 0.858 114 R HN 0.451 nan 8.270 nan 0.000 0.435 115 K N 0.583 120.956 120.400 -0.046 0.000 2.148 115 K HA -0.056 4.264 4.320 0.000 0.000 0.204 115 K C 1.535 178.127 176.600 -0.012 0.000 1.050 115 K CA 1.891 58.157 56.287 -0.035 0.000 0.942 115 K CB -0.116 32.356 32.500 -0.046 0.000 0.724 115 K HN 0.094 nan 8.250 nan 0.000 0.446 116 T N -2.501 112.050 114.554 -0.005 0.000 3.065 116 T HA 0.029 4.380 4.350 0.000 0.000 0.252 116 T C 0.745 175.506 174.700 0.102 0.000 1.099 116 T CA -0.131 61.981 62.100 0.019 0.000 1.063 116 T CB -0.202 68.655 68.868 -0.018 0.000 0.948 116 T HN 0.259 nan 8.240 nan 0.000 0.506 117 Y N 2.142 122.413 120.300 -0.050 0.000 3.262 117 Y HA 0.620 5.170 4.550 0.001 0.000 0.339 117 Y C -0.400 175.482 175.900 -0.029 0.000 1.322 117 Y CA -2.041 56.039 58.100 -0.033 0.000 0.880 117 Y CB 0.690 39.135 38.460 -0.026 0.000 1.117 117 Y HN -0.125 nan 8.280 nan 0.000 0.850 118 R N 1.374 121.623 120.500 -0.417 0.000 2.513 118 R HA 0.279 4.620 4.340 0.000 0.000 0.301 118 R C -2.133 173.992 176.300 -0.291 0.000 0.968 118 R CA -1.734 54.130 56.100 -0.393 0.000 0.872 118 R CB 1.976 31.947 30.300 -0.549 0.000 1.177 118 R HN 0.277 nan 8.270 nan 0.000 0.444 119 P HA -0.251 nan 4.420 nan 0.000 0.216 119 P C 0.847 178.087 177.300 -0.099 0.000 1.150 119 P CA 1.420 64.461 63.100 -0.099 0.000 0.837 119 P CB 0.313 31.972 31.700 -0.068 0.000 0.786 120 E N 0.540 120.668 120.200 -0.120 0.000 2.347 120 E HA -0.092 4.258 4.350 0.000 0.000 0.196 120 E C 1.676 178.219 176.600 -0.095 0.000 1.008 120 E CA 0.737 57.083 56.400 -0.090 0.000 0.852 120 E CB -0.906 28.745 29.700 -0.082 0.000 0.783 120 E HN 0.332 nan 8.360 nan 0.000 0.505 121 L N 0.675 121.800 121.223 -0.163 0.000 2.607 121 L HA 0.359 4.699 4.340 0.000 0.000 0.228 121 L C 0.762 177.617 176.870 -0.025 0.000 1.123 121 L CA -0.083 54.681 54.840 -0.126 0.000 0.890 121 L CB 0.165 42.059 42.059 -0.275 0.000 1.103 121 L HN -0.045 nan 8.230 nan 0.000 0.468 122 I N 0.281 120.838 120.570 -0.022 0.000 2.362 122 I HA 0.282 4.452 4.170 0.000 0.000 0.289 122 I C -0.384 175.763 176.117 0.050 0.000 0.994 122 I CA -0.395 60.935 61.300 0.049 0.000 1.158 122 I CB 1.548 39.581 38.000 0.054 0.000 1.315 122 I HN -0.095 nan 8.210 nan 0.000 0.451 123 K N 3.690 124.140 120.400 0.083 0.000 2.340 123 K HA 0.597 4.917 4.320 0.000 0.000 0.244 123 K C -1.216 175.462 176.600 0.130 0.000 0.973 123 K CA -0.735 55.604 56.287 0.087 0.000 0.828 123 K CB 1.656 34.201 32.500 0.074 0.000 1.226 123 K HN 0.404 nan 8.250 nan 0.000 0.437 124 D N -0.624 119.861 120.400 0.142 0.000 2.523 124 D HA 0.562 5.203 4.640 0.000 0.000 0.236 124 D C 0.007 176.413 176.300 0.176 0.000 1.094 124 D CA -0.568 53.558 54.000 0.210 0.000 0.942 124 D CB 1.653 42.601 40.800 0.247 0.000 1.447 124 D HN 0.427 nan 8.370 nan 0.000 0.479 125 G N 0.554 109.469 108.800 0.191 0.000 2.624 125 G HA2 0.332 4.292 3.960 0.000 0.000 0.217 125 G HA3 0.332 4.292 3.960 0.000 0.000 0.217 125 G C -0.747 174.239 174.900 0.143 0.000 1.506 125 G CA -0.273 44.902 45.100 0.126 0.000 1.072 125 G HN 0.463 nan 8.290 nan 0.000 0.568 126 K N -0.602 119.860 120.400 0.102 0.000 2.507 126 K HA 0.342 4.663 4.320 0.000 0.000 0.253 126 K C 0.588 177.257 176.600 0.115 0.000 0.969 126 K CA -0.719 55.644 56.287 0.127 0.000 0.908 126 K CB 0.790 33.345 32.500 0.093 0.000 1.127 126 K HN 0.285 nan 8.250 nan 0.000 0.437 127 F N 3.051 123.016 119.950 0.026 0.000 2.064 127 F HA -0.285 4.242 4.527 0.000 0.000 0.292 127 F C 1.407 177.176 175.800 -0.051 0.000 1.107 127 F CA 2.852 60.816 58.000 -0.060 0.000 1.243 127 F CB -0.114 38.883 39.000 -0.006 0.000 0.949 127 F HN 0.657 nan 8.300 nan 0.000 0.506 128 G N -0.881 107.887 108.800 -0.053 0.000 3.393 128 G HA2 0.500 4.460 3.960 0.000 0.000 0.255 128 G HA3 0.500 4.460 3.960 0.000 0.000 0.255 128 G C 0.004 174.879 174.900 -0.043 0.000 1.097 128 G CA 0.258 45.267 45.100 -0.151 0.000 0.780 128 G HN 0.641 nan 8.290 nan 0.000 0.540 129 A N -0.106 122.712 122.820 -0.004 0.000 2.271 129 A HA 0.562 4.882 4.320 0.000 0.000 0.288 129 A C -0.804 176.836 177.584 0.093 0.000 1.094 129 A CA -0.682 51.386 52.037 0.052 0.000 0.828 129 A CB 0.610 19.642 19.000 0.054 0.000 1.091 129 A HN 0.283 nan 8.150 nan 0.000 0.493 130 Y N 1.912 122.192 120.300 -0.033 0.000 2.539 130 Y HA 0.514 5.065 4.550 0.000 0.000 0.352 130 Y C -0.225 175.657 175.900 -0.029 0.000 1.004 130 Y CA -0.811 57.266 58.100 -0.038 0.000 1.278 130 Y CB -0.138 38.305 38.460 -0.027 0.000 1.136 130 Y HN 0.534 nan 8.280 nan 0.000 0.528 131 M N 4.994 124.605 119.600 0.018 0.000 2.578 131 M HA 0.404 4.884 4.480 0.000 0.000 0.321 131 M C -0.623 175.576 176.300 -0.168 0.000 1.182 131 M CA -0.945 54.298 55.300 -0.096 0.000 0.965 131 M CB 1.790 34.375 32.600 -0.025 0.000 1.694 131 M HN 0.353 nan 8.290 nan 0.000 0.461 132 Q N 2.079 121.785 119.800 -0.157 0.000 2.347 132 Q HA 0.433 4.774 4.340 0.000 0.000 0.262 132 Q C -1.214 174.735 176.000 -0.085 0.000 0.980 132 Q CA -0.418 55.283 55.803 -0.171 0.000 0.867 132 Q CB 1.831 30.443 28.738 -0.210 0.000 1.242 132 Q HN 0.495 nan 8.270 nan 0.000 0.453 133 V N 4.135 123.984 119.914 -0.107 0.000 2.318 133 V HA 0.188 4.309 4.120 0.000 0.000 0.271 133 V C 0.137 176.192 176.094 -0.065 0.000 1.030 133 V CA -0.665 61.623 62.300 -0.020 0.000 0.844 133 V CB 0.354 32.171 31.823 -0.009 0.000 1.015 133 V HN 0.622 nan 8.190 nan 0.000 0.460 134 H N 5.951 125.015 119.070 -0.010 0.000 2.723 134 H HA 0.446 5.002 4.556 0.000 0.000 0.294 134 H C -0.511 174.818 175.328 0.002 0.000 1.079 134 H CA -0.065 55.979 56.048 -0.007 0.000 1.411 134 H CB 1.358 31.114 29.762 -0.010 0.000 1.439 134 H HN 0.494 nan 8.280 nan 0.000 0.474 135 I N 3.310 123.927 120.570 0.078 0.000 2.411 135 I HA 0.066 4.236 4.170 0.000 0.000 0.284 135 I C 0.216 176.363 176.117 0.050 0.000 1.012 135 I CA -0.349 60.986 61.300 0.058 0.000 1.119 135 I CB 1.912 39.931 38.000 0.031 0.000 1.261 135 I HN 0.441 nan 8.210 nan 0.000 0.448 136 Q N 6.060 125.891 119.800 0.051 0.000 2.566 136 Q HA 0.153 4.493 4.340 0.000 0.000 0.221 136 Q C -0.311 175.709 176.000 0.034 0.000 1.195 136 Q CA -0.452 55.374 55.803 0.039 0.000 0.967 136 Q CB 0.414 29.172 28.738 0.032 0.000 1.337 136 Q HN 0.509 nan 8.270 nan 0.000 0.553 137 N N 2.980 121.698 118.700 0.030 0.000 2.416 137 N HA -0.050 4.690 4.740 0.000 0.000 0.265 137 N C -1.189 174.336 175.510 0.025 0.000 1.195 137 N CA 0.101 53.168 53.050 0.028 0.000 0.943 137 N CB 0.896 39.396 38.487 0.023 0.000 1.115 137 N HN 0.504 nan 8.380 nan 0.000 0.481 138 D N 3.017 123.433 120.400 0.027 0.000 2.422 138 D HA 0.436 5.077 4.640 0.000 0.000 0.227 138 D C 0.840 177.146 176.300 0.010 0.000 1.190 138 D CA 0.406 54.419 54.000 0.021 0.000 0.905 138 D CB -0.245 40.575 40.800 0.035 0.000 1.034 138 D HN 0.746 nan 8.370 nan 0.000 0.507 139 G N 4.213 113.020 108.800 0.013 0.000 4.083 139 G HA2 -0.108 3.852 3.960 0.000 0.000 0.179 139 G HA3 -0.108 3.852 3.960 0.000 0.000 0.179 139 G C -1.866 173.053 174.900 0.031 0.000 2.061 139 G CA -0.219 44.891 45.100 0.017 0.000 1.122 139 G HN 0.583 nan 8.290 nan 0.000 0.350 140 P HA 0.702 nan 4.420 nan 0.000 0.274 140 P C -1.130 176.203 177.300 0.054 0.000 1.237 140 P CA -0.211 62.909 63.100 0.034 0.000 0.793 140 P CB 2.118 33.835 31.700 0.027 0.000 0.977 141 V N 1.268 121.211 119.914 0.048 0.000 2.525 141 V HA 0.410 4.530 4.120 0.000 0.000 0.299 141 V C -0.404 175.703 176.094 0.022 0.000 1.034 141 V CA -0.228 62.114 62.300 0.070 0.000 0.863 141 V CB 1.990 33.884 31.823 0.119 0.000 0.999 141 V HN 0.769 nan 8.190 nan 0.000 0.423 142 T N 6.200 120.755 114.554 0.002 0.000 2.991 142 T HA 0.635 4.986 4.350 0.000 0.000 0.303 142 T C -0.926 173.750 174.700 -0.040 0.000 1.015 142 T CA -0.373 61.719 62.100 -0.013 0.000 1.007 142 T CB 1.444 70.308 68.868 -0.007 0.000 1.034 142 T HN 0.284 nan 8.240 nan 0.000 0.446 143 I N 2.532 123.079 120.570 -0.040 0.000 2.498 143 I HA 0.377 4.548 4.170 0.000 0.000 0.290 143 I C 0.129 176.228 176.117 -0.030 0.000 1.032 143 I CA -0.860 60.407 61.300 -0.056 0.000 1.073 143 I CB 2.175 40.132 38.000 -0.072 0.000 1.251 143 I HN 0.679 nan 8.210 nan 0.000 0.426 144 E N 6.200 126.381 120.200 -0.032 0.000 2.200 144 E HA 0.575 4.925 4.350 0.000 0.000 0.283 144 E C -0.996 175.597 176.600 -0.011 0.000 1.015 144 E CA -0.468 55.921 56.400 -0.017 0.000 0.819 144 E CB 1.907 31.595 29.700 -0.020 0.000 1.081 144 E HN 0.371 nan 8.360 nan 0.000 0.397 145 L N 2.471 123.698 121.223 0.006 0.000 2.342 145 L HA 0.544 4.885 4.340 0.000 0.000 0.271 145 L C -0.262 176.624 176.870 0.026 0.000 1.008 145 L CA -0.664 54.188 54.840 0.021 0.000 0.818 145 L CB 1.913 43.998 42.059 0.044 0.000 1.296 145 L HN 0.547 nan 8.230 nan 0.000 0.427 146 E N 0.270 120.489 120.200 0.032 0.000 2.290 146 E HA 0.263 4.613 4.350 0.000 0.000 0.274 146 E C -0.619 176.011 176.600 0.051 0.000 0.889 146 E CA -0.216 56.203 56.400 0.032 0.000 0.760 146 E CB 2.418 32.127 29.700 0.015 0.000 1.206 146 E HN 0.521 nan 8.360 nan 0.000 0.419 147 S N 3.396 119.134 115.700 0.063 0.000 2.297 147 S HA 0.133 4.604 4.470 0.000 0.000 0.200 147 S C -1.109 173.518 174.600 0.046 0.000 1.011 147 S CA 0.619 58.870 58.200 0.084 0.000 0.938 147 S CB -0.565 62.710 63.200 0.126 0.000 0.924 147 S HN 0.568 nan 8.310 nan 0.000 0.504 148 P HA -0.086 nan 4.420 nan 0.000 0.225 148 P C 0.205 177.504 177.300 -0.001 0.000 1.154 148 P CA 1.914 65.011 63.100 -0.006 0.000 0.885 148 P CB -0.187 31.509 31.700 -0.007 0.000 0.785 149 A N 0.000 122.826 122.820 0.010 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.044 52.037 0.012 0.000 0.836 149 A CB 0.000 19.003 19.000 0.004 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486