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 1v3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHXXXX XXXXXXXXXX DATA SEQUENCE XXXELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEEDE 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 1.155 121.574 120.400 0.033 0.000 2.480 2 K HA 0.804 5.120 4.320 -0.007 0.000 0.258 2 K C -1.660 174.964 176.600 0.041 0.000 0.990 2 K CA -0.875 55.436 56.287 0.039 0.000 0.857 2 K CB 2.916 35.446 32.500 0.049 0.000 1.384 2 K HN 0.681 nan 8.250 nan 0.000 0.446 3 L N 2.322 123.573 121.223 0.046 0.000 2.342 3 L HA 0.506 4.841 4.340 -0.007 0.000 0.276 3 L C -1.050 175.860 176.870 0.068 0.000 0.997 3 L CA -0.321 54.548 54.840 0.048 0.000 0.838 3 L CB 0.766 42.849 42.059 0.040 0.000 1.224 3 L HN 0.521 nan 8.230 nan 0.000 0.416 4 I N 5.755 126.367 120.570 0.071 0.000 2.315 4 I HA 0.361 4.527 4.170 -0.007 0.000 0.291 4 I C -0.598 175.579 176.117 0.100 0.000 1.006 4 I CA -0.671 60.682 61.300 0.088 0.000 1.265 4 I CB 1.537 39.582 38.000 0.075 0.000 1.387 4 I HN 0.262 nan 8.210 nan 0.000 0.475 5 V N 6.394 126.398 119.914 0.150 0.000 2.357 5 V HA 0.643 4.758 4.120 -0.007 0.000 0.284 5 V C 0.165 176.378 176.094 0.197 0.000 1.018 5 V CA -0.468 61.937 62.300 0.175 0.000 0.841 5 V CB 1.360 33.307 31.823 0.207 0.000 0.991 5 V HN 0.817 nan 8.190 nan 0.000 0.437 6 A N 6.644 129.536 122.820 0.120 0.000 2.343 6 A HA 0.868 5.184 4.320 -0.007 0.000 0.316 6 A C -0.842 176.784 177.584 0.070 0.000 1.104 6 A CA -0.518 51.559 52.037 0.067 0.000 0.768 6 A CB 0.947 19.966 19.000 0.031 0.000 1.213 6 A HN 0.600 nan 8.150 nan 0.000 0.456 7 I N 4.194 124.798 120.570 0.056 0.000 2.354 7 I HA 0.433 4.599 4.170 -0.007 0.000 0.286 7 I C 0.105 176.234 176.117 0.020 0.000 1.007 7 I CA -0.333 61.002 61.300 0.059 0.000 1.167 7 I CB 0.741 38.796 38.000 0.091 0.000 1.320 7 I HN 0.539 nan 8.210 nan 0.000 0.458 8 V N 4.644 124.569 119.914 0.018 0.000 3.126 8 V HA 0.653 4.769 4.120 -0.007 0.000 0.314 8 V C 0.095 176.192 176.094 0.005 0.000 1.138 8 V CA -1.279 61.022 62.300 0.001 0.000 1.034 8 V CB 2.077 33.895 31.823 -0.009 0.000 1.075 8 V HN 0.645 nan 8.190 nan 0.000 0.442 9 R N 1.966 122.462 120.500 -0.007 0.000 2.543 9 R HA 0.295 4.631 4.340 -0.007 0.000 0.277 9 R C -1.852 174.445 176.300 -0.004 0.000 1.074 9 R CA -1.045 55.051 56.100 -0.006 0.000 1.076 9 R CB 0.664 30.952 30.300 -0.020 0.000 0.993 9 R HN 0.576 nan 8.270 nan 0.000 0.459 10 P HA -0.215 nan 4.420 nan 0.000 0.216 10 P C 0.721 178.017 177.300 -0.006 0.000 1.150 10 P CA 1.154 64.256 63.100 0.004 0.000 0.837 10 P CB 0.156 31.863 31.700 0.013 0.000 0.786 11 E N -0.243 119.952 120.200 -0.009 0.000 2.418 11 E HA -0.141 4.205 4.350 -0.007 0.000 0.197 11 E C 1.145 177.733 176.600 -0.021 0.000 1.026 11 E CA 1.016 57.408 56.400 -0.014 0.000 0.862 11 E CB -0.468 29.223 29.700 -0.015 0.000 0.799 11 E HN 0.212 nan 8.360 nan 0.000 0.518 12 K N 0.348 120.733 120.400 -0.023 0.000 2.353 12 K HA 0.127 4.442 4.320 -0.007 0.000 0.195 12 K C 1.821 178.397 176.600 -0.040 0.000 1.031 12 K CA -0.170 56.099 56.287 -0.031 0.000 1.079 12 K CB 0.077 32.558 32.500 -0.031 0.000 0.857 12 K HN 0.101 nan 8.250 nan 0.000 0.535 13 L N 2.247 123.449 121.223 -0.034 0.000 2.013 13 L HA -0.214 4.122 4.340 -0.007 0.000 0.212 13 L C 1.366 178.194 176.870 -0.071 0.000 1.073 13 L CA 1.973 56.788 54.840 -0.042 0.000 0.753 13 L CB -0.682 41.363 42.059 -0.023 0.000 0.890 13 L HN 0.215 nan 8.230 nan 0.000 0.432 14 N N -0.964 117.698 118.700 -0.063 0.000 2.120 14 N HA -0.199 4.536 4.740 -0.007 0.000 0.188 14 N C 1.585 177.025 175.510 -0.116 0.000 1.024 14 N CA 1.433 54.432 53.050 -0.084 0.000 0.852 14 N CB -0.106 38.350 38.487 -0.052 0.000 1.003 14 N HN 0.533 nan 8.380 nan 0.000 0.424 15 E N 0.435 120.582 120.200 -0.088 0.000 2.077 15 E HA -0.127 4.219 4.350 -0.007 0.000 0.193 15 E C 2.041 178.570 176.600 -0.118 0.000 0.989 15 E CA 0.840 57.187 56.400 -0.089 0.000 0.800 15 E CB 0.029 29.693 29.700 -0.059 0.000 0.746 15 E HN 0.140 nan 8.360 nan 0.000 0.452 16 V N 1.621 121.467 119.914 -0.113 0.000 2.295 16 V HA -0.261 3.855 4.120 -0.007 0.000 0.246 16 V C 2.324 178.291 176.094 -0.212 0.000 1.049 16 V CA 1.541 63.770 62.300 -0.118 0.000 1.024 16 V CB -0.473 31.302 31.823 -0.080 0.000 0.648 16 V HN 0.264 nan 8.190 nan 0.000 0.447 17 L N -0.594 120.445 121.223 -0.308 0.000 2.046 17 L HA -0.215 4.121 4.340 -0.007 0.000 0.208 17 L C 2.613 178.870 176.870 -1.021 0.000 1.077 17 L CA 1.740 56.179 54.840 -0.668 0.000 0.747 17 L CB -0.661 41.037 42.059 -0.602 0.000 0.896 17 L HN 0.293 nan 8.230 nan 0.000 0.432 18 K N 0.046 120.108 120.400 -0.564 0.000 2.057 18 K HA -0.158 4.158 4.320 -0.007 0.000 0.207 18 K C 2.245 178.724 176.600 -0.202 0.000 1.049 18 K CA 1.415 57.487 56.287 -0.358 0.000 0.931 18 K CB -0.255 32.147 32.500 -0.163 0.000 0.714 18 K HN 0.290 nan 8.250 nan 0.000 0.440 19 A N 1.292 124.017 122.820 -0.158 0.000 1.933 19 A HA -0.125 4.191 4.320 -0.007 0.000 0.218 19 A C 2.096 179.671 177.584 -0.015 0.000 1.175 19 A CA 1.210 53.210 52.037 -0.062 0.000 0.628 19 A CB -0.553 18.415 19.000 -0.052 0.000 0.814 19 A HN 0.158 nan 8.150 nan 0.000 0.444 20 L N -1.461 119.730 121.223 -0.054 0.000 2.056 20 L HA -0.135 4.201 4.340 -0.007 0.000 0.207 20 L C 2.415 179.462 176.870 0.294 0.000 1.078 20 L CA 0.948 55.846 54.840 0.096 0.000 0.749 20 L CB -0.537 41.579 42.059 0.096 0.000 0.901 20 L HN 0.331 nan 8.230 nan 0.000 0.433 21 F N 0.068 120.035 119.950 0.028 0.000 2.186 21 F HA -0.199 4.325 4.527 -0.005 0.000 0.299 21 F C 2.689 178.510 175.800 0.036 0.000 1.090 21 F CA 1.001 59.016 58.000 0.025 0.000 1.307 21 F CB -1.115 37.895 39.000 0.016 0.000 1.019 21 F HN 0.207 nan 8.300 nan 0.000 0.489 22 Q N -0.011 119.919 119.800 0.216 0.000 2.291 22 Q HA -0.023 4.313 4.340 -0.007 0.000 0.205 22 Q C 1.781 177.856 176.000 0.125 0.000 0.970 22 Q CA 1.008 56.891 55.803 0.133 0.000 0.876 22 Q CB -0.088 28.697 28.738 0.078 0.000 0.935 22 Q HN 0.286 nan 8.270 nan 0.000 0.455 23 A N 0.148 123.056 122.820 0.148 0.000 2.278 23 A HA 0.032 4.348 4.320 -0.007 0.000 0.212 23 A C 0.044 177.781 177.584 0.256 0.000 1.213 23 A CA 0.476 52.608 52.037 0.158 0.000 0.840 23 A CB -0.082 19.003 19.000 0.142 0.000 0.866 23 A HN 0.563 nan 8.150 nan 0.000 0.489 24 E N -1.740 118.594 120.200 0.223 0.000 3.413 24 E HA -0.143 4.203 4.350 -0.007 0.000 0.300 24 E C -0.419 176.249 176.600 0.112 0.000 0.891 24 E CA 0.520 57.043 56.400 0.205 0.000 1.050 24 E CB -2.206 27.685 29.700 0.318 0.000 1.534 24 E HN 0.379 nan 8.360 nan 0.000 0.436 25 V N 0.779 120.781 119.914 0.147 0.000 2.649 25 V HA 0.178 4.294 4.120 -0.007 0.000 0.292 25 V C 1.281 177.376 176.094 0.000 0.000 1.055 25 V CA 0.149 62.477 62.300 0.048 0.000 1.023 25 V CB 1.573 33.490 31.823 0.155 0.000 0.992 25 V HN 0.167 nan 8.190 nan 0.000 0.480 26 R N 2.568 123.008 120.500 -0.101 0.000 2.242 26 R HA 0.313 4.649 4.340 -0.007 0.000 0.138 26 R C 0.962 177.188 176.300 -0.124 0.000 2.004 26 R CA 0.486 56.488 56.100 -0.164 0.000 1.618 26 R CB -0.575 29.617 30.300 -0.181 0.000 1.371 26 R HN 0.773 nan 8.270 nan 0.000 0.480 27 G N 2.658 111.397 108.800 -0.101 0.000 2.398 27 G HA2 0.438 4.394 3.960 -0.007 0.000 0.246 27 G HA3 0.438 4.394 3.960 -0.007 0.000 0.246 27 G C -0.263 174.630 174.900 -0.012 0.000 1.289 27 G CA 0.103 45.168 45.100 -0.058 0.000 0.869 27 G HN 0.258 nan 8.290 nan 0.000 0.543 28 L N -0.514 120.719 121.223 0.017 0.000 2.999 28 L HA 0.907 5.243 4.340 -0.007 0.000 0.274 28 L C -0.206 176.690 176.870 0.044 0.000 1.044 28 L CA -0.970 53.896 54.840 0.043 0.000 0.943 28 L CB 1.481 43.589 42.059 0.081 0.000 1.522 28 L HN 0.734 nan 8.230 nan 0.000 0.400 29 T N -0.409 114.172 114.554 0.046 0.000 2.896 29 T HA 0.928 5.274 4.350 -0.007 0.000 0.297 29 T C -0.888 173.840 174.700 0.047 0.000 1.108 29 T CA -0.404 61.721 62.100 0.042 0.000 1.004 29 T CB 1.829 70.716 68.868 0.031 0.000 1.159 29 T HN 1.710 nan 8.240 nan 0.000 0.499 30 L N -1.308 119.941 121.223 0.043 0.000 2.540 30 L HA 0.997 5.333 4.340 -0.007 0.000 0.256 30 L C -0.697 176.194 176.870 0.035 0.000 1.001 30 L CA -0.799 54.066 54.840 0.041 0.000 0.843 30 L CB 1.851 43.937 42.059 0.045 0.000 1.436 30 L HN 1.163 nan 8.230 nan 0.000 0.410 31 S N -0.517 115.203 115.700 0.033 0.000 2.615 31 S HA 0.777 5.242 4.470 -0.007 0.000 0.269 31 S C -1.306 173.312 174.600 0.030 0.000 1.161 31 S CA -1.218 56.999 58.200 0.029 0.000 0.817 31 S CB 1.794 65.009 63.200 0.026 0.000 1.131 31 S HN 0.797 nan 8.310 nan 0.000 0.467 32 R N 0.836 121.352 120.500 0.028 0.000 2.349 32 R HA 0.761 5.096 4.340 -0.007 0.000 0.299 32 R C -0.044 176.275 176.300 0.031 0.000 1.027 32 R CA -0.576 55.541 56.100 0.030 0.000 0.958 32 R CB 1.043 31.359 30.300 0.027 0.000 1.047 32 R HN 0.921 nan 8.270 nan 0.000 0.468 33 V N -0.876 119.060 119.914 0.037 0.000 3.130 33 V HA 0.510 4.625 4.120 -0.007 0.000 0.310 33 V C -0.811 175.309 176.094 0.044 0.000 1.158 33 V CA -1.215 61.108 62.300 0.038 0.000 1.029 33 V CB 2.622 34.470 31.823 0.043 0.000 1.057 33 V HN 0.421 nan 8.190 nan 0.000 0.436 34 Q N 1.163 120.988 119.800 0.041 0.000 2.307 34 Q HA 0.788 5.123 4.340 -0.007 0.000 0.262 34 Q C 0.027 176.064 176.000 0.062 0.000 0.961 34 Q CA 0.202 56.032 55.803 0.044 0.000 0.882 34 Q CB 1.650 30.400 28.738 0.020 0.000 1.264 34 Q HN 1.266 nan 8.270 nan 0.000 0.446 35 G N 0.638 109.493 108.800 0.092 0.000 2.733 35 G HA2 0.605 4.560 3.960 -0.007 0.000 0.288 35 G HA3 0.605 4.560 3.960 -0.007 0.000 0.288 35 G C -1.560 173.457 174.900 0.195 0.000 1.373 35 G CA -0.210 44.964 45.100 0.123 0.000 0.895 35 G HN 0.572 nan 8.290 nan 0.000 0.479 55 L N 1.246 122.273 121.223 -0.325 0.000 2.360 55 L HA 0.577 4.913 4.340 -0.007 0.000 0.271 55 L C 0.181 176.795 176.870 -0.426 0.000 1.057 55 L CA -0.805 53.888 54.840 -0.245 0.000 0.803 55 L CB 0.901 42.898 42.059 -0.103 0.000 1.207 55 L HN 0.234 nan 8.230 nan 0.000 0.445 56 H N 0.531 119.640 119.070 0.065 0.000 2.768 56 H HA 0.247 4.799 4.556 -0.006 0.000 0.371 56 H C -1.049 174.303 175.328 0.040 0.000 1.151 56 H CA -0.739 55.337 56.048 0.047 0.000 1.165 56 H CB 2.325 32.117 29.762 0.051 0.000 1.722 56 H HN 0.556 nan 8.280 nan 0.000 0.543 57 E N 2.173 122.463 120.200 0.150 0.000 2.373 57 E HA 0.138 4.484 4.350 -0.007 0.000 0.267 57 E C -0.629 176.022 176.600 0.085 0.000 1.032 57 E CA -0.311 56.144 56.400 0.091 0.000 0.889 57 E CB 0.466 30.204 29.700 0.064 0.000 0.984 57 E HN 0.315 nan 8.360 nan 0.000 0.425 58 K N 2.121 122.561 120.400 0.066 0.000 2.480 58 K HA 0.446 4.762 4.320 -0.007 0.000 0.258 58 K C -1.356 175.271 176.600 0.044 0.000 0.990 58 K CA -0.933 55.387 56.287 0.054 0.000 0.857 58 K CB 2.035 34.573 32.500 0.063 0.000 1.384 58 K HN 0.321 nan 8.250 nan 0.000 0.446 59 V N 1.504 121.439 119.914 0.036 0.000 2.417 59 V HA 0.430 4.546 4.120 -0.007 0.000 0.291 59 V C 0.026 176.145 176.094 0.040 0.000 1.024 59 V CA -0.859 61.461 62.300 0.033 0.000 0.861 59 V CB 1.564 33.400 31.823 0.023 0.000 0.985 59 V HN 0.578 nan 8.190 nan 0.000 0.436 60 R N 4.604 125.131 120.500 0.045 0.000 2.246 60 R HA 0.634 4.970 4.340 -0.007 0.000 0.332 60 R C -1.530 174.801 176.300 0.052 0.000 0.974 60 R CA -0.590 55.544 56.100 0.056 0.000 0.837 60 R CB 0.767 31.102 30.300 0.058 0.000 1.145 60 R HN 0.612 nan 8.270 nan 0.000 0.467 61 L N 3.007 124.264 121.223 0.056 0.000 2.325 61 L HA 0.442 4.778 4.340 -0.007 0.000 0.279 61 L C -0.124 176.784 176.870 0.063 0.000 1.054 61 L CA -0.200 54.672 54.840 0.055 0.000 0.804 61 L CB 1.705 43.793 42.059 0.049 0.000 1.200 61 L HN 0.620 nan 8.230 nan 0.000 0.436 62 E N 3.120 123.354 120.200 0.057 0.000 2.216 62 E HA 0.593 4.939 4.350 -0.007 0.000 0.260 62 E C -1.508 175.123 176.600 0.051 0.000 0.880 62 E CA -0.346 56.088 56.400 0.055 0.000 0.765 62 E CB 1.111 30.837 29.700 0.045 0.000 1.174 62 E HN 0.462 nan 8.360 nan 0.000 0.417 63 I N 3.337 123.939 120.570 0.054 0.000 2.447 63 I HA 0.417 4.583 4.170 -0.007 0.000 0.287 63 I C 0.391 176.531 176.117 0.039 0.000 1.023 63 I CA -0.955 60.373 61.300 0.047 0.000 1.083 63 I CB 2.112 40.147 38.000 0.059 0.000 1.245 63 I HN 0.536 nan 8.210 nan 0.000 0.434 64 G N 5.757 114.569 108.800 0.021 0.000 2.353 64 G HA2 0.597 4.553 3.960 -0.007 0.000 0.284 64 G HA3 0.597 4.553 3.960 -0.007 0.000 0.284 64 G C -0.443 174.456 174.900 -0.000 0.000 1.172 64 G CA -0.331 44.777 45.100 0.013 0.000 0.854 64 G HN 0.541 nan 8.290 nan 0.000 0.485 65 V N -0.000 119.925 119.914 0.020 0.000 3.007 65 V HA 0.858 4.974 4.120 -0.007 0.000 0.311 65 V C 0.182 176.311 176.094 0.058 0.000 1.120 65 V CA -0.766 61.553 62.300 0.032 0.000 0.980 65 V CB 1.362 33.246 31.823 0.103 0.000 1.033 65 V HN 1.014 nan 8.190 nan 0.000 0.429 66 S N 1.079 116.832 115.700 0.090 0.000 2.632 66 S HA 0.368 4.834 4.470 -0.007 0.000 0.267 66 S C 0.775 175.464 174.600 0.147 0.000 1.276 66 S CA -0.217 58.049 58.200 0.110 0.000 0.998 66 S CB 1.054 64.339 63.200 0.140 0.000 0.953 66 S HN 0.828 nan 8.310 nan 0.000 0.547 67 E N 1.070 121.328 120.200 0.096 0.000 2.097 67 E HA -0.096 4.250 4.350 -0.007 0.000 0.196 67 E C -0.629 176.011 176.600 0.066 0.000 1.000 67 E CA 1.465 57.907 56.400 0.070 0.000 0.804 67 E CB -2.093 27.631 29.700 0.040 0.000 0.740 67 E HN 0.594 nan 8.360 nan 0.000 0.454 68 P HA -0.080 nan 4.420 nan 0.000 0.222 68 P C 0.871 178.075 177.300 -0.161 0.000 1.147 68 P CA 0.874 63.948 63.100 -0.043 0.000 0.790 68 P CB -0.112 31.561 31.700 -0.045 0.000 0.780 69 F N -2.079 117.876 119.950 0.008 0.000 2.749 69 F HA 0.004 4.526 4.527 -0.008 0.000 0.300 69 F C 2.058 177.866 175.800 0.014 0.000 1.103 69 F CA 0.224 58.231 58.000 0.012 0.000 1.342 69 F CB -0.631 38.378 39.000 0.015 0.000 1.098 69 F HN -0.306 nan 8.300 nan 0.000 0.586 70 V N 0.452 120.445 119.914 0.132 0.000 2.233 70 V HA -0.346 3.769 4.120 -0.007 0.000 0.247 70 V C 2.381 178.504 176.094 0.048 0.000 1.050 70 V CA 1.942 64.293 62.300 0.086 0.000 1.010 70 V CB -0.525 31.332 31.823 0.058 0.000 0.637 70 V HN 0.244 nan 8.190 nan 0.000 0.444 71 K N -0.275 120.131 120.400 0.011 0.000 2.032 71 K HA -0.161 4.154 4.320 -0.007 0.000 0.209 71 K C 0.135 176.731 176.600 -0.007 0.000 1.048 71 K CA 1.988 58.271 56.287 -0.007 0.000 0.927 71 K CB -1.374 31.109 32.500 -0.028 0.000 0.712 71 K HN 0.438 nan 8.250 nan 0.000 0.441 72 P HA -0.092 nan 4.420 nan 0.000 0.217 72 P C 1.088 178.418 177.300 0.050 0.000 1.150 72 P CA 1.328 64.423 63.100 -0.008 0.000 0.832 72 P CB 0.047 31.708 31.700 -0.066 0.000 0.787 73 T N -0.890 113.719 114.554 0.092 0.000 2.737 73 T HA -0.082 4.264 4.350 -0.007 0.000 0.265 73 T C 1.854 176.585 174.700 0.053 0.000 1.038 73 T CA 1.133 63.293 62.100 0.101 0.000 1.144 73 T CB -0.997 67.948 68.868 0.128 0.000 0.866 73 T HN -0.128 nan 8.240 nan 0.000 0.434 74 V N 1.494 121.431 119.914 0.038 0.000 2.295 74 V HA -0.175 3.941 4.120 -0.007 0.000 0.246 74 V C 2.597 178.692 176.094 0.002 0.000 1.049 74 V CA 2.048 64.356 62.300 0.013 0.000 1.024 74 V CB -0.611 31.215 31.823 0.006 0.000 0.648 74 V HN 0.452 nan 8.190 nan 0.000 0.447 75 E N 0.721 120.922 120.200 0.002 0.000 2.085 75 E HA -0.215 4.131 4.350 -0.007 0.000 0.194 75 E C 2.106 178.704 176.600 -0.004 0.000 0.994 75 E CA 1.777 58.174 56.400 -0.006 0.000 0.801 75 E CB -0.487 29.208 29.700 -0.008 0.000 0.743 75 E HN 0.523 nan 8.360 nan 0.000 0.453 76 A N 0.480 123.304 122.820 0.007 0.000 1.877 76 A HA -0.155 4.160 4.320 -0.007 0.000 0.216 76 A C 2.350 179.928 177.584 -0.009 0.000 1.186 76 A CA 1.697 53.736 52.037 0.004 0.000 0.620 76 A CB -0.728 18.286 19.000 0.023 0.000 0.822 76 A HN 0.375 nan 8.150 nan 0.000 0.443 77 I N -0.435 120.131 120.570 -0.006 0.000 2.252 77 I HA -0.227 3.939 4.170 -0.007 0.000 0.245 77 I C 2.364 178.465 176.117 -0.026 0.000 1.102 77 I CA 0.948 62.238 61.300 -0.018 0.000 1.385 77 I CB -0.360 37.634 38.000 -0.011 0.000 1.064 77 I HN 0.277 nan 8.210 nan 0.000 0.414 78 L N 0.736 121.944 121.223 -0.025 0.000 2.079 78 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 78 L C 2.661 179.514 176.870 -0.029 0.000 1.081 78 L CA 1.557 56.378 54.840 -0.031 0.000 0.752 78 L CB -0.538 41.503 42.059 -0.030 0.000 0.896 78 L HN 0.274 nan 8.230 nan 0.000 0.433 79 K N 0.185 120.571 120.400 -0.024 0.000 2.062 79 K HA -0.105 4.211 4.320 -0.007 0.000 0.205 79 K C 2.071 178.656 176.600 -0.026 0.000 1.051 79 K CA 1.159 57.432 56.287 -0.023 0.000 0.941 79 K CB 0.017 32.505 32.500 -0.019 0.000 0.719 79 K HN 0.231 nan 8.250 nan 0.000 0.440 80 A N 0.548 123.350 122.820 -0.029 0.000 2.016 80 A HA 0.110 4.426 4.320 -0.007 0.000 0.217 80 A C 2.056 179.618 177.584 -0.037 0.000 1.162 80 A CA 1.251 53.267 52.037 -0.035 0.000 0.662 80 A CB -0.274 18.699 19.000 -0.045 0.000 0.812 80 A HN 0.418 nan 8.150 nan 0.000 0.450 81 A N -0.776 122.023 122.820 -0.035 0.000 2.178 81 A HA 0.203 4.519 4.320 -0.007 0.000 0.211 81 A C 1.356 178.920 177.584 -0.034 0.000 1.157 81 A CA -0.051 51.965 52.037 -0.035 0.000 0.780 81 A CB -0.239 18.740 19.000 -0.034 0.000 0.828 81 A HN 0.441 nan 8.150 nan 0.000 0.476 82 R N 0.701 121.181 120.500 -0.034 0.000 2.491 82 R HA 0.222 4.558 4.340 -0.007 0.000 0.283 82 R C 0.919 177.200 176.300 -0.031 0.000 1.072 82 R CA 1.048 57.128 56.100 -0.033 0.000 1.048 82 R CB 0.463 30.745 30.300 -0.032 0.000 0.983 82 R HN 0.317 nan 8.270 nan 0.000 0.450 83 T N -0.144 114.391 114.554 -0.032 0.000 2.966 83 T HA 0.224 4.570 4.350 -0.007 0.000 0.254 83 T C 1.201 175.884 174.700 -0.029 0.000 0.961 83 T CA 0.454 62.536 62.100 -0.030 0.000 0.915 83 T CB 0.625 69.473 68.868 -0.033 0.000 1.186 83 T HN 0.767 nan 8.240 nan 0.000 0.505 84 G N 1.342 110.124 108.800 -0.031 0.000 2.217 84 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.246 84 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.246 84 G C -0.161 174.721 174.900 -0.030 0.000 0.990 84 G CA 0.083 45.166 45.100 -0.029 0.000 0.627 84 G HN 0.615 nan 8.290 nan 0.000 0.522 85 E N 0.429 120.609 120.200 -0.034 0.000 2.283 85 E HA 0.532 4.878 4.350 -0.007 0.000 0.271 85 E C 0.834 177.408 176.600 -0.044 0.000 1.031 85 E CA -0.742 55.636 56.400 -0.038 0.000 0.868 85 E CB 1.792 31.466 29.700 -0.042 0.000 1.094 85 E HN 0.207 nan 8.360 nan 0.000 0.401 86 V N 1.403 121.291 119.914 -0.043 0.000 2.720 86 V HA 0.195 4.311 4.120 -0.007 0.000 0.307 86 V C 1.443 177.501 176.094 -0.059 0.000 1.071 86 V CA 1.813 64.084 62.300 -0.048 0.000 1.199 86 V CB 0.158 31.956 31.823 -0.041 0.000 0.900 86 V HN 0.997 nan 8.190 nan 0.000 0.494 87 G N 3.554 112.319 108.800 -0.057 0.000 2.148 87 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.203 87 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.203 87 G C 0.360 175.234 174.900 -0.043 0.000 0.993 87 G CA 0.188 45.257 45.100 -0.052 0.000 0.661 87 G HN 0.706 nan 8.290 nan 0.000 0.518 88 D N 0.603 120.976 120.400 -0.045 0.000 2.263 88 D HA 0.362 4.998 4.640 -0.007 0.000 0.208 88 D C 1.832 178.109 176.300 -0.038 0.000 0.971 88 D CA 2.612 56.587 54.000 -0.042 0.000 0.867 88 D CB -0.031 40.742 40.800 -0.044 0.000 0.929 88 D HN 1.705 nan 8.370 nan 0.000 0.492 89 G N -0.686 108.090 108.800 -0.040 0.000 2.466 89 G HA2 -0.086 3.870 3.960 -0.007 0.000 0.316 89 G HA3 -0.086 3.870 3.960 -0.007 0.000 0.316 89 G C -0.989 173.860 174.900 -0.086 0.000 1.270 89 G CA -0.635 44.440 45.100 -0.040 0.000 0.982 89 G HN 0.183 nan 8.290 nan 0.000 0.506 90 K N -1.213 119.113 120.400 -0.123 0.000 2.533 90 K HA 0.723 5.038 4.320 -0.007 0.000 0.272 90 K C -1.066 175.342 176.600 -0.320 0.000 0.985 90 K CA -0.889 55.235 56.287 -0.273 0.000 0.876 90 K CB 2.402 34.635 32.500 -0.445 0.000 1.452 90 K HN 0.507 nan 8.250 nan 0.000 0.439 91 I N 1.917 122.236 120.570 -0.418 0.000 2.447 91 I HA 0.380 4.546 4.170 -0.007 0.000 0.287 91 I C -1.257 174.610 176.117 -0.416 0.000 1.023 91 I CA -0.663 60.465 61.300 -0.287 0.000 1.083 91 I CB 1.042 38.964 38.000 -0.130 0.000 1.245 91 I HN 0.365 nan 8.210 nan 0.000 0.434 92 F N 5.463 125.420 119.950 0.012 0.000 2.444 92 F HA 0.483 5.006 4.527 -0.006 0.000 0.342 92 F C 0.025 175.835 175.800 0.015 0.000 1.121 92 F CA -0.990 57.017 58.000 0.012 0.000 0.997 92 F CB 1.776 40.783 39.000 0.012 0.000 1.130 92 F HN 0.000 nan 8.300 nan 0.000 0.454 93 V N 5.570 125.587 119.914 0.173 0.000 2.311 93 V HA 0.353 4.469 4.120 -0.007 0.000 0.275 93 V C -0.111 176.048 176.094 0.108 0.000 1.022 93 V CA -0.610 61.758 62.300 0.112 0.000 0.830 93 V CB 0.862 32.725 31.823 0.068 0.000 1.012 93 V HN 0.551 nan 8.190 nan 0.000 0.452 94 L N 7.079 128.358 121.223 0.093 0.000 2.309 94 L HA 0.548 4.884 4.340 -0.007 0.000 0.282 94 L C -2.433 174.464 176.870 0.045 0.000 1.036 94 L CA -2.005 52.873 54.840 0.064 0.000 0.806 94 L CB 1.780 43.867 42.059 0.048 0.000 1.220 94 L HN 0.357 nan 8.230 nan 0.000 0.429 95 P HA 0.130 nan 4.420 nan 0.000 0.271 95 P C -0.936 176.377 177.300 0.021 0.000 1.216 95 P CA -0.169 62.947 63.100 0.026 0.000 0.776 95 P CB 1.014 32.727 31.700 0.021 0.000 0.881 96 V N 2.910 122.834 119.914 0.016 0.000 2.531 96 V HA 0.144 4.260 4.120 -0.007 0.000 0.301 96 V C 1.387 177.483 176.094 0.003 0.000 1.034 96 V CA -0.234 62.073 62.300 0.011 0.000 0.865 96 V CB 1.489 33.317 31.823 0.009 0.000 0.995 96 V HN 0.639 nan 8.190 nan 0.000 0.424 97 E N 4.292 124.496 120.200 0.005 0.000 2.046 97 E HA -0.039 4.306 4.350 -0.007 0.000 0.190 97 E C 0.438 177.024 176.600 -0.023 0.000 0.982 97 E CA 1.024 57.424 56.400 0.000 0.000 0.800 97 E CB 0.381 30.089 29.700 0.014 0.000 0.756 97 E HN 0.755 nan 8.360 nan 0.000 0.449 98 K N -1.141 119.239 120.400 -0.033 0.000 2.587 98 K HA 0.470 4.785 4.320 -0.007 0.000 0.276 98 K C -1.602 174.923 176.600 -0.125 0.000 0.956 98 K CA -0.895 55.321 56.287 -0.118 0.000 0.857 98 K CB 2.116 34.512 32.500 -0.173 0.000 1.431 98 K HN -0.053 nan 8.250 nan 0.000 0.420 99 V N 2.100 121.877 119.914 -0.228 0.000 2.789 99 V HA 0.614 4.730 4.120 -0.007 0.000 0.311 99 V C -2.036 173.894 176.094 -0.272 0.000 1.073 99 V CA -0.482 61.740 62.300 -0.130 0.000 0.921 99 V CB 1.556 33.348 31.823 -0.052 0.000 1.009 99 V HN 0.750 nan 8.190 nan 0.000 0.426 100 Y N 4.488 124.786 120.300 -0.004 0.000 2.429 100 Y HA 0.642 5.188 4.550 -0.007 0.000 0.342 100 Y C 0.270 176.165 175.900 -0.008 0.000 1.004 100 Y CA -0.630 57.466 58.100 -0.005 0.000 1.075 100 Y CB 1.708 40.165 38.460 -0.004 0.000 1.214 100 Y HN 0.615 nan 8.280 nan 0.000 0.455 101 R N 3.246 123.828 120.500 0.136 0.000 2.229 101 R HA 0.413 4.749 4.340 -0.007 0.000 0.328 101 R C 0.412 176.760 176.300 0.080 0.000 1.009 101 R CA -0.113 56.032 56.100 0.074 0.000 0.864 101 R CB 0.401 30.720 30.300 0.031 0.000 1.085 101 R HN 0.949 nan 8.270 nan 0.000 0.453 102 I N 3.522 124.124 120.570 0.055 0.000 2.226 102 I HA -0.281 3.885 4.170 -0.007 0.000 0.245 102 I C 2.497 178.626 176.117 0.021 0.000 1.100 102 I CA 1.226 62.546 61.300 0.032 0.000 1.374 102 I CB -0.245 37.764 38.000 0.014 0.000 1.057 102 I HN 0.700 nan 8.210 nan 0.000 0.413 103 R N 0.897 121.407 120.500 0.016 0.000 2.073 103 R HA -0.183 4.153 4.340 -0.007 0.000 0.234 103 R C 2.301 178.608 176.300 0.012 0.000 1.134 103 R CA 2.295 58.400 56.100 0.009 0.000 0.952 103 R CB -0.245 30.057 30.300 0.002 0.000 0.850 103 R HN 0.478 nan 8.270 nan 0.000 0.433 104 T N -4.058 110.507 114.554 0.019 0.000 3.037 104 T HA 0.208 4.553 4.350 -0.007 0.000 0.251 104 T C 1.296 176.017 174.700 0.035 0.000 1.079 104 T CA 0.479 62.591 62.100 0.020 0.000 1.067 104 T CB 0.595 69.471 68.868 0.014 0.000 0.948 104 T HN 0.452 nan 8.240 nan 0.000 0.496 105 G N 1.605 110.438 108.800 0.056 0.000 2.153 105 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.252 105 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.252 105 G C -0.287 174.685 174.900 0.120 0.000 0.994 105 G CA 0.185 45.340 45.100 0.090 0.000 0.698 105 G HN 0.690 nan 8.290 nan 0.000 0.521 106 E N 0.313 120.561 120.200 0.080 0.000 2.331 106 E HA 0.470 4.816 4.350 -0.007 0.000 0.272 106 E C 0.146 176.753 176.600 0.011 0.000 1.036 106 E CA -0.249 56.175 56.400 0.040 0.000 0.864 106 E CB 1.180 30.886 29.700 0.010 0.000 1.035 106 E HN 0.385 nan 8.360 nan 0.000 0.408 107 E N 2.680 122.837 120.200 -0.072 0.000 2.199 107 E HA 0.164 4.510 4.350 -0.007 0.000 0.269 107 E C -1.290 175.183 176.600 -0.212 0.000 0.899 107 E CA -0.642 55.584 56.400 -0.290 0.000 0.772 107 E CB 1.210 30.678 29.700 -0.388 0.000 1.155 107 E HN 0.419 nan 8.360 nan 0.000 0.408 108 D N 3.123 123.381 120.400 -0.236 0.000 2.481 108 D HA 0.352 4.988 4.640 -0.007 0.000 0.244 108 D C -0.517 175.696 176.300 -0.144 0.000 1.057 108 D CA -0.368 53.548 54.000 -0.140 0.000 0.848 108 D CB 1.875 42.621 40.800 -0.091 0.000 1.388 108 D HN 0.440 nan 8.370 nan 0.000 0.475 109 E N 0.000 120.145 120.200 -0.092 0.000 2.725 109 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 109 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 109 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440