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 3e29_1_D DATA FIRST_RESID 3 DATA SEQUENCE STALEXASRF VNRSPFNRWL GXSVLEAGEQ GIVLGIKWRE ELISSPEIRS DATA SEQUENCE THGGILATLV DAAGDYAVAL KTGHPVPTXD XHVDYHRVAT PGDLRAEGQV DATA SEQUENCE IHFGKRFATA HARVLDXDGN LVASGRALYL IR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.564 174.600 -0.060 0.000 1.055 3 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 3 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 4 T N 3.602 118.122 114.554 -0.057 0.000 2.674 4 T HA 0.145 4.495 4.350 -0.000 0.000 0.265 4 T C 2.143 176.787 174.700 -0.093 0.000 1.039 4 T CA 1.978 64.037 62.100 -0.068 0.000 1.150 4 T CB -0.893 67.943 68.868 -0.054 0.000 0.864 4 T HN 0.730 nan 8.240 nan 0.000 0.427 5 A N 1.016 123.786 122.820 -0.084 0.000 1.940 5 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 5 A C 2.306 179.818 177.584 -0.120 0.000 1.176 5 A CA 1.368 53.346 52.037 -0.099 0.000 0.631 5 A CB -0.919 18.038 19.000 -0.072 0.000 0.814 5 A HN 0.457 nan 8.150 nan 0.000 0.446 6 L N -0.264 120.900 121.223 -0.098 0.000 2.046 6 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 6 L C 1.361 178.151 176.870 -0.133 0.000 1.077 6 L CA 1.100 55.880 54.840 -0.100 0.000 0.747 6 L CB -0.249 41.767 42.059 -0.072 0.000 0.896 6 L HN 0.462 nan 8.230 nan 0.000 0.432 10 S N 0.571 116.117 115.700 -0.256 0.000 2.359 10 S HA -0.192 4.277 4.470 -0.000 0.000 0.223 10 S C 2.004 176.508 174.600 -0.159 0.000 1.039 10 S CA 1.663 59.753 58.200 -0.183 0.000 1.042 10 S CB -0.404 62.716 63.200 -0.133 0.000 0.915 10 S HN 0.528 nan 8.310 nan 0.000 0.439 11 R N -0.011 120.379 120.500 -0.184 0.000 2.112 11 R HA -0.128 4.211 4.340 -0.000 0.000 0.242 11 R C 2.092 178.429 176.300 0.063 0.000 1.137 11 R CA 1.711 57.759 56.100 -0.086 0.000 0.944 11 R CB -0.608 29.619 30.300 -0.123 0.000 0.857 11 R HN 0.361 nan 8.270 nan 0.000 0.435 12 F N 0.337 120.229 119.950 -0.096 0.000 2.095 12 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 12 F C 2.522 178.210 175.800 -0.188 0.000 1.104 12 F CA 0.672 58.616 58.000 -0.093 0.000 1.232 12 F CB -1.279 37.670 39.000 -0.086 0.000 0.987 12 F HN -0.198 nan 8.300 nan 0.000 0.475 13 V N 0.565 120.359 119.914 -0.199 0.000 2.343 13 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 13 V C 1.943 178.014 176.094 -0.038 0.000 1.051 13 V CA 2.055 64.198 62.300 -0.262 0.000 1.036 13 V CB -0.767 30.861 31.823 -0.324 0.000 0.654 13 V HN 0.271 nan 8.190 nan 0.000 0.451 14 N N -0.280 118.410 118.700 -0.018 0.000 2.512 14 N HA -0.062 4.677 4.740 -0.000 0.000 0.183 14 N C 1.803 177.347 175.510 0.057 0.000 1.073 14 N CA 0.476 53.536 53.050 0.018 0.000 0.911 14 N CB -0.309 38.180 38.487 0.003 0.000 0.964 14 N HN 0.295 nan 8.380 nan 0.000 0.447 15 R N 0.429 120.981 120.500 0.086 0.000 2.092 15 R HA 0.044 4.384 4.340 -0.000 0.000 0.231 15 R C 0.583 176.948 176.300 0.108 0.000 1.119 15 R CA 0.322 56.483 56.100 0.102 0.000 0.970 15 R CB -0.692 29.685 30.300 0.128 0.000 0.864 15 R HN 0.142 nan 8.270 nan 0.000 0.440 16 S N 1.432 117.213 115.700 0.135 0.000 2.474 16 S HA 0.170 4.640 4.470 -0.000 0.000 0.276 16 S C -1.848 172.849 174.600 0.162 0.000 1.227 16 S CA -1.561 56.736 58.200 0.161 0.000 1.050 16 S CB 1.432 64.764 63.200 0.220 0.000 0.939 16 S HN -0.091 nan 8.310 nan 0.000 0.490 17 P HA -0.082 nan 4.420 nan 0.000 0.218 17 P C 1.028 178.491 177.300 0.272 0.000 1.148 17 P CA 0.710 63.913 63.100 0.172 0.000 0.822 17 P CB 0.000 31.776 31.700 0.126 0.000 0.784 18 F N 1.013 121.027 119.950 0.107 0.000 2.084 18 F HA -0.120 4.406 4.527 -0.000 0.000 0.296 18 F C 1.814 177.749 175.800 0.224 0.000 1.111 18 F CA 1.382 59.469 58.000 0.146 0.000 1.224 18 F CB -1.350 37.701 39.000 0.085 0.000 0.991 18 F HN -0.116 nan 8.300 nan 0.000 0.471 19 N N -0.042 118.732 118.700 0.124 0.000 2.060 19 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 19 N C 1.919 177.438 175.510 0.014 0.000 1.028 19 N CA 1.660 54.726 53.050 0.026 0.000 0.861 19 N CB -0.228 38.323 38.487 0.106 0.000 1.029 19 N HN 0.290 nan 8.380 nan 0.000 0.428 20 R N -0.283 120.267 120.500 0.082 0.000 2.075 20 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 20 R C 1.965 178.314 176.300 0.082 0.000 1.126 20 R CA 1.260 57.402 56.100 0.070 0.000 0.963 20 R CB -0.446 29.909 30.300 0.092 0.000 0.858 20 R HN 0.450 nan 8.270 nan 0.000 0.435 21 W N 1.585 122.861 121.300 -0.040 0.000 2.374 21 W HA -0.114 4.546 4.660 -0.000 0.000 0.288 21 W C 1.275 177.717 176.519 -0.129 0.000 1.218 21 W CA 1.148 58.464 57.345 -0.048 0.000 1.245 21 W CB -0.070 29.410 29.460 0.034 0.000 1.126 21 W HN -0.027 nan 8.180 nan 0.000 0.545 22 L N 1.107 122.249 121.223 -0.136 0.000 2.599 22 L HA 0.204 4.544 4.340 -0.000 0.000 0.230 22 L C 1.583 178.320 176.870 -0.221 0.000 1.141 22 L CA 0.256 54.916 54.840 -0.299 0.000 0.877 22 L CB -1.507 40.376 42.059 -0.294 0.000 1.009 22 L HN 0.134 nan 8.230 nan 0.000 0.447 26 V N 2.332 122.214 119.914 -0.053 0.000 2.370 26 V HA 0.433 4.552 4.120 -0.000 0.000 0.279 26 V C 0.578 176.652 176.094 -0.033 0.000 1.029 26 V CA -0.515 61.757 62.300 -0.047 0.000 0.870 26 V CB 0.740 32.516 31.823 -0.078 0.000 0.984 26 V HN 0.875 nan 8.190 nan 0.000 0.451 27 L N 2.984 124.198 121.223 -0.016 0.000 2.357 27 L HA 0.402 4.742 4.340 -0.000 0.000 0.211 27 L C 0.668 177.530 176.870 -0.014 0.000 1.075 27 L CA 0.737 55.570 54.840 -0.012 0.000 0.830 27 L CB 0.330 42.389 42.059 -0.001 0.000 0.996 27 L HN 0.625 nan 8.230 nan 0.000 0.467 28 E N -0.965 119.228 120.200 -0.011 0.000 2.352 28 E HA 0.705 5.055 4.350 -0.000 0.000 0.280 28 E C -1.386 175.205 176.600 -0.016 0.000 0.930 28 E CA -0.485 55.907 56.400 -0.013 0.000 0.765 28 E CB 2.742 32.439 29.700 -0.004 0.000 1.219 28 E HN 0.050 nan 8.360 nan 0.000 0.434 29 A N 1.399 124.204 122.820 -0.025 0.000 2.549 29 A HA 0.972 5.292 4.320 -0.000 0.000 0.297 29 A C -0.348 177.217 177.584 -0.033 0.000 1.061 29 A CA 0.089 52.109 52.037 -0.029 0.000 0.690 29 A CB 1.885 20.858 19.000 -0.046 0.000 1.287 29 A HN 0.781 nan 8.150 nan 0.000 0.402 30 G N -0.144 108.636 108.800 -0.033 0.000 2.368 30 G HA2 0.340 4.300 3.960 -0.000 0.000 0.269 30 G HA3 0.340 4.300 3.960 -0.000 0.000 0.269 30 G C -0.101 174.775 174.900 -0.040 0.000 1.291 30 G CA 0.086 45.164 45.100 -0.037 0.000 0.903 30 G HN 0.456 nan 8.290 nan 0.000 0.483 31 E N -0.088 120.089 120.200 -0.038 0.000 2.265 31 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 31 E C 2.144 178.723 176.600 -0.035 0.000 0.996 31 E CA 1.199 57.573 56.400 -0.042 0.000 0.832 31 E CB 0.017 29.695 29.700 -0.036 0.000 0.756 31 E HN 0.469 nan 8.360 nan 0.000 0.491 32 Q N -0.366 119.420 119.800 -0.023 0.000 2.365 32 Q HA 0.245 4.585 4.340 -0.000 0.000 0.203 32 Q C 0.800 176.796 176.000 -0.007 0.000 0.929 32 Q CA 0.490 56.287 55.803 -0.011 0.000 0.948 32 Q CB 0.749 29.485 28.738 -0.003 0.000 1.043 32 Q HN 0.278 nan 8.270 nan 0.000 0.505 33 G N 0.401 109.191 108.800 -0.017 0.000 2.475 33 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 33 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 33 G C -1.007 173.896 174.900 0.004 0.000 1.201 33 G CA -0.408 44.687 45.100 -0.008 0.000 0.962 33 G HN 0.248 nan 8.290 nan 0.000 0.586 34 I N -0.451 120.134 120.570 0.025 0.000 2.828 34 I HA 0.678 4.848 4.170 -0.000 0.000 0.302 34 I C -0.566 175.577 176.117 0.044 0.000 1.101 34 I CA -1.198 60.123 61.300 0.036 0.000 1.031 34 I CB 2.213 40.254 38.000 0.068 0.000 1.231 34 I HN 0.573 nan 8.210 nan 0.000 0.427 35 V N 7.077 127.012 119.914 0.035 0.000 2.531 35 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 35 V C -0.355 175.761 176.094 0.037 0.000 1.034 35 V CA -0.522 61.801 62.300 0.038 0.000 0.865 35 V CB 1.577 33.415 31.823 0.025 0.000 0.995 35 V HN 0.483 nan 8.190 nan 0.000 0.424 36 L N 3.433 124.688 121.223 0.054 0.000 2.322 36 L HA 0.968 5.308 4.340 -0.000 0.000 0.269 36 L C 0.556 177.450 176.870 0.041 0.000 1.012 36 L CA -0.485 54.386 54.840 0.051 0.000 0.815 36 L CB 2.195 44.309 42.059 0.093 0.000 1.295 36 L HN 0.757 nan 8.230 nan 0.000 0.438 37 G N 1.113 109.928 108.800 0.026 0.000 2.574 37 G HA2 0.794 4.754 3.960 -0.000 0.000 0.299 37 G HA3 0.794 4.754 3.960 -0.000 0.000 0.299 37 G C -1.243 173.665 174.900 0.013 0.000 1.298 37 G CA -0.535 44.579 45.100 0.023 0.000 0.952 37 G HN 0.637 nan 8.290 nan 0.000 0.477 38 I N -2.470 118.109 120.570 0.014 0.000 2.934 38 I HA 0.691 4.861 4.170 -0.000 0.000 0.306 38 I C -0.894 175.220 176.117 -0.004 0.000 1.110 38 I CA -1.355 59.936 61.300 -0.014 0.000 1.019 38 I CB 2.691 40.674 38.000 -0.027 0.000 1.227 38 I HN 0.176 nan 8.210 nan 0.000 0.434 39 K N 3.101 123.475 120.400 -0.044 0.000 2.213 39 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 39 K C -1.386 175.197 176.600 -0.028 0.000 1.002 39 K CA -0.416 55.861 56.287 -0.017 0.000 0.868 39 K CB 1.794 34.264 32.500 -0.049 0.000 1.093 39 K HN 0.654 nan 8.250 nan 0.000 0.454 40 W N 4.207 125.445 121.300 -0.104 0.000 2.223 40 W HA -0.013 4.647 4.660 -0.000 0.000 0.334 40 W C -0.182 176.256 176.519 -0.134 0.000 1.334 40 W CA 0.363 57.647 57.345 -0.102 0.000 1.246 40 W CB 0.549 29.976 29.460 -0.054 0.000 1.184 40 W HN 0.570 nan 8.180 nan 0.000 0.563 41 R N 3.823 123.697 120.500 -1.044 0.000 2.808 41 R HA 0.241 4.581 4.340 -0.000 0.000 0.272 41 R C 0.726 176.025 176.300 -1.668 0.000 0.995 41 R CA -1.001 54.472 56.100 -1.045 0.000 0.917 41 R CB 1.315 31.187 30.300 -0.713 0.000 1.217 41 R HN 0.390 nan 8.270 nan 0.000 0.471 42 E N 1.321 120.923 120.200 -0.996 0.000 2.204 42 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 42 E C 0.624 177.032 176.600 -0.321 0.000 0.990 42 E CA 1.474 57.528 56.400 -0.577 0.000 0.821 42 E CB 0.175 29.804 29.700 -0.118 0.000 0.750 42 E HN 0.560 nan 8.360 nan 0.000 0.477 43 E N 0.267 120.321 120.200 -0.243 0.000 2.409 43 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 43 E C 1.460 178.091 176.600 0.053 0.000 1.024 43 E CA 0.223 56.630 56.400 0.012 0.000 0.861 43 E CB 0.011 29.874 29.700 0.271 0.000 0.788 43 E HN 0.052 nan 8.360 nan 0.000 0.521 44 L N 0.301 121.425 121.223 -0.165 0.000 2.395 44 L HA 0.083 4.423 4.340 -0.000 0.000 0.218 44 L C 0.599 177.529 176.870 0.100 0.000 1.130 44 L CA 0.604 55.414 54.840 -0.050 0.000 0.826 44 L CB -0.297 41.589 42.059 -0.288 0.000 0.941 44 L HN 0.133 nan 8.230 nan 0.000 0.451 45 I N -1.281 119.340 120.570 0.086 0.000 2.588 45 I HA -0.090 4.080 4.170 -0.000 0.000 0.283 45 I C 1.507 177.723 176.117 0.165 0.000 1.119 45 I CA 0.351 61.755 61.300 0.173 0.000 1.419 45 I CB 1.140 39.255 38.000 0.192 0.000 1.394 45 I HN 0.042 nan 8.210 nan 0.000 0.562 46 S N 3.427 119.196 115.700 0.114 0.000 2.583 46 S HA 0.132 4.602 4.470 -0.000 0.000 0.203 46 S C 0.585 175.187 174.600 0.002 0.000 0.952 46 S CA 0.037 58.247 58.200 0.016 0.000 0.887 46 S CB 0.219 63.284 63.200 -0.224 0.000 0.857 46 S HN 0.648 nan 8.310 nan 0.000 0.611 47 S N 3.720 119.411 115.700 -0.014 0.000 2.430 47 S HA 0.369 4.839 4.470 -0.000 0.000 0.289 47 S C -2.056 172.564 174.600 0.033 0.000 1.143 47 S CA -1.175 57.024 58.200 -0.003 0.000 1.067 47 S CB 1.466 64.652 63.200 -0.023 0.000 0.964 47 S HN 0.497 nan 8.310 nan 0.000 0.485 48 P HA -0.037 nan 4.420 nan 0.000 0.223 48 P C 0.680 178.005 177.300 0.042 0.000 1.151 48 P CA 0.870 64.002 63.100 0.053 0.000 0.787 48 P CB 0.332 32.059 31.700 0.046 0.000 0.788 49 E N -0.046 120.169 120.200 0.025 0.000 2.112 49 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 49 E C 1.968 178.577 176.600 0.015 0.000 0.979 49 E CA 0.952 57.363 56.400 0.017 0.000 0.814 49 E CB -0.580 29.125 29.700 0.009 0.000 0.762 49 E HN 0.312 nan 8.360 nan 0.000 0.460 50 I N -0.590 119.988 120.570 0.014 0.000 3.427 50 I HA 0.119 4.289 4.170 -0.000 0.000 0.288 50 I C 0.134 176.264 176.117 0.021 0.000 1.249 50 I CA -0.046 61.260 61.300 0.009 0.000 1.421 50 I CB 0.004 38.005 38.000 0.001 0.000 1.086 50 I HN -0.094 nan 8.210 nan 0.000 0.448 51 R N 1.603 122.132 120.500 0.047 0.000 3.531 51 R HA -0.119 4.221 4.340 -0.000 0.000 0.280 51 R C 0.024 176.392 176.300 0.114 0.000 1.130 51 R CA 0.481 56.637 56.100 0.093 0.000 0.757 51 R CB -1.994 28.347 30.300 0.068 0.000 1.218 51 R HN 0.553 nan 8.270 nan 0.000 0.454 52 S N -1.046 114.705 115.700 0.086 0.000 2.565 52 S HA 0.328 4.797 4.470 -0.000 0.000 0.274 52 S C 0.531 175.215 174.600 0.139 0.000 1.309 52 S CA -0.746 57.502 58.200 0.080 0.000 1.043 52 S CB 1.900 65.107 63.200 0.012 0.000 0.939 52 S HN 0.144 nan 8.310 nan 0.000 0.504 53 T N 3.579 118.242 114.554 0.181 0.000 2.901 53 T HA 0.081 4.431 4.350 -0.000 0.000 0.301 53 T C 0.317 175.113 174.700 0.159 0.000 1.012 53 T CA 0.003 62.243 62.100 0.233 0.000 1.135 53 T CB -0.058 68.970 68.868 0.268 0.000 0.936 53 T HN 0.681 nan 8.240 nan 0.000 0.539 54 H N 2.031 121.159 119.070 0.097 0.000 3.034 54 H HA 0.033 4.589 4.556 -0.000 0.000 0.324 54 H C 1.628 176.983 175.328 0.044 0.000 1.015 54 H CA 0.642 56.723 56.048 0.054 0.000 1.429 54 H CB 0.707 30.515 29.762 0.077 0.000 1.429 54 H HN 0.850 nan 8.280 nan 0.000 0.585 55 G N 3.545 112.364 108.800 0.031 0.000 2.503 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 55 G C 1.675 176.782 174.900 0.345 0.000 1.131 55 G CA 0.705 45.804 45.100 -0.002 0.000 0.756 55 G HN 0.709 nan 8.290 nan 0.000 0.572 56 G N 0.609 109.687 108.800 0.463 0.000 2.443 56 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 56 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 56 G C 1.589 176.631 174.900 0.236 0.000 1.131 56 G CA 0.629 45.881 45.100 0.254 0.000 0.775 56 G HN 0.331 nan 8.290 nan 0.000 0.547 57 I N 0.839 121.566 120.570 0.262 0.000 2.315 57 I HA -0.038 4.132 4.170 -0.000 0.000 0.248 57 I C 2.732 178.982 176.117 0.221 0.000 1.117 57 I CA 0.744 62.192 61.300 0.246 0.000 1.404 57 I CB -0.926 37.209 38.000 0.225 0.000 1.071 57 I HN 0.176 nan 8.210 nan 0.000 0.419 58 L N 0.376 121.750 121.223 0.251 0.000 2.093 58 L HA -0.121 4.218 4.340 -0.000 0.000 0.208 58 L C 2.752 179.729 176.870 0.178 0.000 1.085 58 L CA 1.109 56.089 54.840 0.232 0.000 0.755 58 L CB -0.677 41.582 42.059 0.333 0.000 0.904 58 L HN 0.153 nan 8.230 nan 0.000 0.435 59 A N -0.241 122.699 122.820 0.200 0.000 1.902 59 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 59 A C 2.362 180.026 177.584 0.133 0.000 1.181 59 A CA 2.239 54.351 52.037 0.126 0.000 0.623 59 A CB -0.887 18.198 19.000 0.142 0.000 0.818 59 A HN 0.353 nan 8.150 nan 0.000 0.443 60 T N 0.465 115.128 114.554 0.181 0.000 2.699 60 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 60 T C 1.774 176.572 174.700 0.163 0.000 1.036 60 T CA 1.624 63.848 62.100 0.208 0.000 1.147 60 T CB -0.365 68.683 68.868 0.301 0.000 0.862 60 T HN 0.373 nan 8.240 nan 0.000 0.446 61 L N 0.412 121.721 121.223 0.144 0.000 2.109 61 L HA -0.042 4.297 4.340 -0.000 0.000 0.207 61 L C 2.628 179.569 176.870 0.119 0.000 1.086 61 L CA 0.638 55.554 54.840 0.127 0.000 0.760 61 L CB -0.469 41.660 42.059 0.117 0.000 0.910 61 L HN 0.149 nan 8.230 nan 0.000 0.437 62 V N 0.082 120.058 119.914 0.105 0.000 2.261 62 V HA -0.340 3.779 4.120 -0.000 0.000 0.246 62 V C 2.204 178.376 176.094 0.130 0.000 1.047 62 V CA 2.258 64.618 62.300 0.099 0.000 1.015 62 V CB -0.474 31.380 31.823 0.053 0.000 0.642 62 V HN 0.498 nan 8.190 nan 0.000 0.446 63 D N 0.176 120.652 120.400 0.126 0.000 2.104 63 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 63 D C 2.107 178.473 176.300 0.111 0.000 0.994 63 D CA 1.689 55.782 54.000 0.156 0.000 0.830 63 D CB -0.206 40.667 40.800 0.122 0.000 0.959 63 D HN 0.362 nan 8.370 nan 0.000 0.452 64 A N 0.530 123.390 122.820 0.067 0.000 1.883 64 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 64 A C 2.421 180.010 177.584 0.009 0.000 1.186 64 A CA 2.511 54.538 52.037 -0.017 0.000 0.624 64 A CB -1.236 17.879 19.000 0.191 0.000 0.822 64 A HN 0.345 nan 8.150 nan 0.000 0.444 65 A N -0.638 122.246 122.820 0.105 0.000 1.902 65 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 65 A C 2.411 180.028 177.584 0.056 0.000 1.181 65 A CA 2.026 54.133 52.037 0.117 0.000 0.623 65 A CB -1.357 17.713 19.000 0.117 0.000 0.818 65 A HN 0.741 nan 8.150 nan 0.000 0.443 66 G N -0.386 108.452 108.800 0.063 0.000 2.402 66 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 66 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 66 G C 1.355 175.978 174.900 -0.462 0.000 1.162 66 G CA 1.316 46.427 45.100 0.018 0.000 0.777 66 G HN 0.515 nan 8.290 nan 0.000 0.539 67 D N 0.330 120.391 120.400 -0.565 0.000 2.088 67 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 67 D C 2.092 178.099 176.300 -0.488 0.000 0.992 67 D CA 1.023 54.538 54.000 -0.808 0.000 0.831 67 D CB -0.389 40.015 40.800 -0.661 0.000 0.973 67 D HN 0.334 nan 8.370 nan 0.000 0.447 68 Y N 0.556 120.804 120.300 -0.087 0.000 2.439 68 Y HA 0.207 4.756 4.550 -0.000 0.000 0.292 68 Y C 2.380 178.268 175.900 -0.021 0.000 1.130 68 Y CA 0.593 58.698 58.100 0.008 0.000 1.254 68 Y CB -0.903 37.600 38.460 0.072 0.000 1.000 68 Y HN 0.049 nan 8.280 nan 0.000 0.554 69 A N -0.338 122.506 122.820 0.039 0.000 1.898 69 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 69 A C 2.388 179.932 177.584 -0.066 0.000 1.181 69 A CA 1.702 53.735 52.037 -0.006 0.000 0.620 69 A CB -1.051 17.943 19.000 -0.011 0.000 0.819 69 A HN 0.222 nan 8.150 nan 0.000 0.442 70 V N 0.024 119.853 119.914 -0.141 0.000 2.343 70 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 70 V C 3.042 179.086 176.094 -0.084 0.000 1.051 70 V CA 1.787 64.016 62.300 -0.119 0.000 1.036 70 V CB -1.258 30.453 31.823 -0.187 0.000 0.654 70 V HN 0.598 nan 8.190 nan 0.000 0.451 71 A N -0.098 122.694 122.820 -0.047 0.000 1.986 71 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 71 A C 2.189 179.849 177.584 0.126 0.000 1.171 71 A CA 1.818 53.898 52.037 0.070 0.000 0.640 71 A CB -0.598 18.585 19.000 0.304 0.000 0.811 71 A HN 0.544 nan 8.150 nan 0.000 0.451 72 L N -1.217 120.039 121.223 0.054 0.000 2.191 72 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 72 L C 2.476 179.296 176.870 -0.082 0.000 1.103 72 L CA 1.620 56.455 54.840 -0.008 0.000 0.769 72 L CB -0.381 41.655 42.059 -0.039 0.000 0.908 72 L HN 0.409 nan 8.230 nan 0.000 0.438 73 K N -0.708 119.590 120.400 -0.169 0.000 2.166 73 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 73 K C 2.161 178.671 176.600 -0.149 0.000 1.052 73 K CA 1.527 57.625 56.287 -0.315 0.000 0.969 73 K CB -0.025 31.984 32.500 -0.819 0.000 0.761 73 K HN 0.378 nan 8.250 nan 0.000 0.459 74 T N -2.398 112.110 114.554 -0.077 0.000 2.937 74 T HA 0.090 4.440 4.350 -0.000 0.000 0.260 74 T C 1.634 176.298 174.700 -0.060 0.000 1.051 74 T CA 0.953 63.000 62.100 -0.089 0.000 1.141 74 T CB 0.040 68.648 68.868 -0.433 0.000 0.879 74 T HN 0.346 nan 8.240 nan 0.000 0.459 75 G N 1.899 110.707 108.800 0.014 0.000 2.176 75 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.232 75 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.232 75 G C 0.000 175.120 174.900 0.365 0.000 0.986 75 G CA 0.247 45.473 45.100 0.209 0.000 0.643 75 G HN 1.228 nan 8.290 nan 0.000 0.522 76 H N -1.715 117.413 119.070 0.097 0.000 2.996 76 H HA 0.720 5.276 4.556 -0.000 0.000 0.368 76 H C -2.944 172.159 175.328 -0.375 0.000 1.185 76 H CA -1.902 53.963 56.048 -0.304 0.000 1.160 76 H CB 1.108 30.774 29.762 -0.160 0.000 1.820 76 H HN 0.103 nan 8.280 nan 0.000 0.547 77 P HA 0.065 nan 4.420 nan 0.000 0.267 77 P C -0.357 176.938 177.300 -0.009 0.000 1.201 77 P CA -0.218 62.748 63.100 -0.223 0.000 0.775 77 P CB 0.918 32.506 31.700 -0.187 0.000 0.854 78 V N -1.370 118.521 119.914 -0.038 0.000 2.789 78 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 78 V C -2.760 173.407 176.094 0.122 0.000 1.073 78 V CA -3.124 59.214 62.300 0.064 0.000 0.921 78 V CB 1.397 33.244 31.823 0.039 0.000 1.009 78 V HN 0.278 nan 8.190 nan 0.000 0.426 79 P HA 0.353 nan 4.420 nan 0.000 0.271 79 P C 0.115 177.539 177.300 0.207 0.000 1.216 79 P CA 0.304 63.486 63.100 0.137 0.000 0.776 79 P CB 0.497 32.248 31.700 0.084 0.000 0.881 85 V N 4.985 124.455 119.914 -0.739 0.000 2.577 85 V HA 0.348 4.468 4.120 -0.000 0.000 0.303 85 V C -1.063 174.533 176.094 -0.830 0.000 1.042 85 V CA -0.508 61.423 62.300 -0.615 0.000 0.872 85 V CB 1.832 33.334 31.823 -0.535 0.000 0.998 85 V HN 0.734 nan 8.190 nan 0.000 0.423 86 D N 5.499 125.557 120.400 -0.569 0.000 2.193 86 D HA 0.353 4.992 4.640 -0.000 0.000 0.244 86 D C -1.217 174.572 176.300 -0.851 0.000 1.064 86 D CA 0.194 53.871 54.000 -0.538 0.000 0.845 86 D CB 1.630 42.261 40.800 -0.283 0.000 1.148 86 D HN 0.557 nan 8.370 nan 0.000 0.464 87 Y N 0.740 120.820 120.300 -0.366 0.000 2.328 87 Y HA 0.192 4.742 4.550 -0.000 0.000 0.337 87 Y C 1.164 176.894 175.900 -0.283 0.000 1.008 87 Y CA -0.346 57.582 58.100 -0.287 0.000 1.129 87 Y CB 1.418 39.804 38.460 -0.123 0.000 1.185 87 Y HN 0.514 nan 8.280 nan 0.000 0.476 88 H N 0.968 120.132 119.070 0.157 0.000 2.426 88 H HA 0.378 4.934 4.556 -0.000 0.000 0.286 88 H C -0.011 175.365 175.328 0.081 0.000 0.990 88 H CA -0.128 55.976 56.048 0.092 0.000 1.237 88 H CB 0.785 30.582 29.762 0.057 0.000 1.466 88 H HN 0.386 nan 8.280 nan 0.000 0.525 89 R N 0.797 121.418 120.500 0.202 0.000 2.771 89 R HA 0.387 4.727 4.340 -0.000 0.000 0.274 89 R C -1.190 175.169 176.300 0.098 0.000 0.987 89 R CA -0.912 55.261 56.100 0.123 0.000 0.908 89 R CB 2.994 33.355 30.300 0.101 0.000 1.213 89 R HN -0.110 nan 8.270 nan 0.000 0.468 90 V N 1.848 121.797 119.914 0.058 0.000 2.617 90 V HA 0.067 4.187 4.120 -0.000 0.000 0.304 90 V C 0.424 176.547 176.094 0.047 0.000 1.040 90 V CA 0.239 62.561 62.300 0.036 0.000 1.149 90 V CB 0.970 32.801 31.823 0.014 0.000 0.914 90 V HN 0.875 nan 8.190 nan 0.000 0.487 91 A N 4.662 127.517 122.820 0.058 0.000 2.366 91 A HA 0.578 4.898 4.320 -0.000 0.000 0.322 91 A C 0.678 178.291 177.584 0.048 0.000 1.397 91 A CA -0.265 51.812 52.037 0.066 0.000 0.984 91 A CB -0.058 19.007 19.000 0.108 0.000 1.149 91 A HN 0.988 nan 8.150 nan 0.000 0.540 92 T N 0.704 115.256 114.554 -0.002 0.000 2.766 92 T HA 0.450 4.800 4.350 -0.000 0.000 0.295 92 T C -2.554 172.048 174.700 -0.162 0.000 1.024 92 T CA -1.422 60.644 62.100 -0.057 0.000 1.018 92 T CB -0.155 68.668 68.868 -0.075 0.000 1.002 92 T HN 0.341 nan 8.240 nan 0.000 0.532 93 P HA 0.485 nan 4.420 nan 0.000 0.267 93 P C 0.197 177.008 177.300 -0.814 0.000 1.209 93 P CA 0.532 63.046 63.100 -0.977 0.000 0.763 93 P CB 0.235 31.203 31.700 -1.220 0.000 0.816 94 G N 1.922 110.252 108.800 -0.782 0.000 2.339 94 G HA2 0.148 4.107 3.960 -0.000 0.000 0.302 94 G HA3 0.148 4.107 3.960 -0.000 0.000 0.302 94 G C -1.754 173.146 174.900 0.001 0.000 1.425 94 G CA -0.823 44.107 45.100 -0.283 0.000 0.899 94 G HN 0.295 nan 8.290 nan 0.000 0.619 95 D N -0.445 119.982 120.400 0.045 0.000 2.368 95 D HA 0.579 5.218 4.640 -0.000 0.000 0.240 95 D C 0.418 176.761 176.300 0.072 0.000 1.169 95 D CA 0.408 54.462 54.000 0.089 0.000 0.906 95 D CB 1.170 42.003 40.800 0.055 0.000 1.187 95 D HN 0.384 nan 8.370 nan 0.000 0.435 96 L N 0.750 122.020 121.223 0.079 0.000 2.354 96 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 96 L C 0.100 177.006 176.870 0.060 0.000 1.008 96 L CA -0.866 54.019 54.840 0.075 0.000 0.819 96 L CB 2.046 44.165 42.059 0.100 0.000 1.339 96 L HN 0.054 nan 8.230 nan 0.000 0.420 97 R N 1.138 121.674 120.500 0.059 0.000 2.599 97 R HA 0.803 5.143 4.340 -0.000 0.000 0.295 97 R C -1.026 175.314 176.300 0.067 0.000 0.963 97 R CA -0.631 55.502 56.100 0.054 0.000 0.883 97 R CB 2.210 32.536 30.300 0.043 0.000 1.171 97 R HN 0.688 nan 8.270 nan 0.000 0.450 98 A N 2.756 125.618 122.820 0.071 0.000 2.319 98 A HA 0.372 4.692 4.320 -0.000 0.000 0.310 98 A C -0.830 176.801 177.584 0.079 0.000 1.152 98 A CA -0.738 51.349 52.037 0.083 0.000 0.783 98 A CB 0.853 19.912 19.000 0.099 0.000 1.184 98 A HN 0.738 nan 8.150 nan 0.000 0.474 99 E N 1.410 121.656 120.200 0.077 0.000 2.175 99 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 99 E C 0.035 176.687 176.600 0.085 0.000 0.969 99 E CA -0.549 55.894 56.400 0.072 0.000 0.796 99 E CB 2.035 31.772 29.700 0.061 0.000 1.104 99 E HN 0.696 nan 8.360 nan 0.000 0.395 100 G N 2.414 111.261 108.800 0.079 0.000 2.590 100 G HA2 0.456 4.415 3.960 -0.000 0.000 0.310 100 G HA3 0.456 4.415 3.960 -0.000 0.000 0.310 100 G C -1.000 173.937 174.900 0.061 0.000 1.347 100 G CA -0.490 44.660 45.100 0.084 0.000 0.963 100 G HN 0.280 nan 8.290 nan 0.000 0.494 101 Q N 0.452 120.292 119.800 0.067 0.000 2.347 101 Q HA 0.517 4.857 4.340 -0.000 0.000 0.271 101 Q C -0.360 175.644 176.000 0.006 0.000 1.064 101 Q CA -0.717 55.105 55.803 0.031 0.000 0.800 101 Q CB 2.993 31.756 28.738 0.041 0.000 1.304 101 Q HN 0.412 nan 8.270 nan 0.000 0.438 102 V N 3.486 123.389 119.914 -0.020 0.000 2.555 102 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 102 V C 0.306 176.376 176.094 -0.041 0.000 1.044 102 V CA 0.309 62.600 62.300 -0.015 0.000 1.026 102 V CB 0.804 32.612 31.823 -0.026 0.000 0.981 102 V HN 0.777 nan 8.190 nan 0.000 0.480 103 I N 2.648 123.175 120.570 -0.071 0.000 3.445 103 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 103 I C 0.532 176.691 176.117 0.070 0.000 1.198 103 I CA 0.689 61.927 61.300 -0.103 0.000 1.417 103 I CB 0.122 37.857 38.000 -0.440 0.000 1.205 103 I HN 0.785 nan 8.210 nan 0.000 0.448 104 H N -0.574 118.512 119.070 0.026 0.000 2.759 104 H HA 0.442 4.998 4.556 -0.000 0.000 0.354 104 H C -1.664 173.781 175.328 0.195 0.000 1.074 104 H CA -0.981 55.122 56.048 0.092 0.000 1.226 104 H CB 1.309 31.108 29.762 0.060 0.000 1.648 104 H HN -0.113 nan 8.280 nan 0.000 0.529 105 F N 5.233 124.826 119.950 -0.596 0.000 2.513 105 F HA 0.593 5.119 4.527 -0.000 0.000 0.358 105 F C 0.090 175.576 175.800 -0.523 0.000 1.118 105 F CA -0.120 57.638 58.000 -0.402 0.000 1.037 105 F CB 0.833 39.720 39.000 -0.189 0.000 1.276 105 F HN 0.686 nan 8.300 nan 0.000 0.446 106 G N 3.851 112.213 108.800 -0.729 0.000 2.606 106 G HA2 0.182 4.142 3.960 -0.000 0.000 0.262 106 G HA3 0.182 4.142 3.960 -0.000 0.000 0.262 106 G C 0.450 175.070 174.900 -0.468 0.000 1.394 106 G CA -0.421 44.443 45.100 -0.394 0.000 1.044 106 G HN 0.416 nan 8.290 nan 0.000 0.553 107 K N -0.695 119.564 120.400 -0.235 0.000 2.305 107 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 107 K C 1.931 178.353 176.600 -0.296 0.000 1.047 107 K CA 0.596 56.743 56.287 -0.234 0.000 0.976 107 K CB 0.154 32.588 32.500 -0.111 0.000 0.765 107 K HN 0.405 nan 8.250 nan 0.000 0.474 108 R N -1.986 118.302 120.500 -0.354 0.000 2.612 108 R HA 0.185 4.525 4.340 -0.000 0.000 0.260 108 R C -0.502 175.294 176.300 -0.839 0.000 0.943 108 R CA -0.053 55.690 56.100 -0.596 0.000 1.036 108 R CB 0.920 30.771 30.300 -0.747 0.000 1.520 108 R HN -0.114 nan 8.270 nan 0.000 0.563 109 F N 0.304 120.190 119.950 -0.108 0.000 2.576 109 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 109 F C -0.245 175.511 175.800 -0.073 0.000 1.078 109 F CA -1.245 56.734 58.000 -0.034 0.000 0.921 109 F CB 1.919 40.938 39.000 0.032 0.000 1.232 109 F HN -0.182 nan 8.300 nan 0.000 0.459 110 A N 0.696 123.666 122.820 0.251 0.000 2.454 110 A HA 0.860 5.180 4.320 -0.000 0.000 0.302 110 A C -1.094 176.695 177.584 0.342 0.000 1.079 110 A CA -0.696 51.488 52.037 0.246 0.000 0.731 110 A CB 1.544 20.711 19.000 0.279 0.000 1.299 110 A HN 0.635 nan 8.150 nan 0.000 0.413 111 T N 1.219 115.949 114.554 0.293 0.000 2.807 111 T HA 0.693 5.043 4.350 -0.000 0.000 0.279 111 T C -0.173 174.639 174.700 0.187 0.000 0.993 111 T CA 0.146 62.392 62.100 0.243 0.000 0.970 111 T CB 1.401 70.370 68.868 0.168 0.000 0.950 111 T HN 1.295 nan 8.240 nan 0.000 0.441 112 A N 3.181 126.160 122.820 0.265 0.000 2.380 112 A HA 0.778 5.098 4.320 -0.000 0.000 0.315 112 A C -0.972 176.750 177.584 0.231 0.000 1.101 112 A CA -0.734 51.406 52.037 0.171 0.000 0.771 112 A CB 0.924 20.042 19.000 0.197 0.000 1.287 112 A HN 0.986 nan 8.150 nan 0.000 0.436 113 H N -0.278 118.870 119.070 0.130 0.000 2.573 113 H HA 0.713 5.268 4.556 -0.000 0.000 0.351 113 H C -0.022 175.364 175.328 0.096 0.000 1.163 113 H CA -0.448 55.663 56.048 0.105 0.000 1.205 113 H CB 2.057 31.868 29.762 0.083 0.000 1.605 113 H HN 0.917 nan 8.280 nan 0.000 0.525 114 A N 2.356 125.307 122.820 0.219 0.000 2.449 114 A HA 0.613 4.933 4.320 -0.000 0.000 0.302 114 A C -0.855 176.797 177.584 0.113 0.000 1.048 114 A CA -0.821 51.304 52.037 0.147 0.000 0.708 114 A CB 1.518 20.597 19.000 0.133 0.000 1.274 114 A HN 0.770 nan 8.150 nan 0.000 0.410 115 R N 0.779 121.339 120.500 0.100 0.000 2.494 115 R HA 0.597 4.937 4.340 -0.000 0.000 0.305 115 R C -1.317 175.036 176.300 0.088 0.000 0.959 115 R CA -0.628 55.527 56.100 0.091 0.000 0.864 115 R CB 2.213 32.560 30.300 0.078 0.000 1.159 115 R HN 0.442 nan 8.270 nan 0.000 0.446 116 V N 5.363 125.333 119.914 0.094 0.000 2.394 116 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 116 V C -0.188 175.962 176.094 0.093 0.000 1.031 116 V CA -0.652 61.703 62.300 0.093 0.000 0.881 116 V CB 1.348 33.231 31.823 0.100 0.000 0.982 116 V HN 0.550 nan 8.190 nan 0.000 0.451 117 L N 4.115 125.385 121.223 0.078 0.000 2.370 117 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 117 L C -0.371 176.534 176.870 0.059 0.000 1.002 117 L CA -0.845 54.034 54.840 0.065 0.000 0.818 117 L CB 2.197 44.286 42.059 0.050 0.000 1.325 117 L HN 0.740 nan 8.230 nan 0.000 0.418 121 G N 1.430 110.236 108.800 0.010 0.000 2.157 121 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 121 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 121 G C 0.014 174.925 174.900 0.019 0.000 0.979 121 G CA -0.150 44.959 45.100 0.015 0.000 0.650 121 G HN 0.205 nan 8.290 nan 0.000 0.529 122 N N 0.258 118.970 118.700 0.020 0.000 2.483 122 N HA 0.312 5.052 4.740 -0.000 0.000 0.264 122 N C 0.315 175.850 175.510 0.043 0.000 1.197 122 N CA -0.224 52.841 53.050 0.025 0.000 0.927 122 N CB 1.538 40.040 38.487 0.025 0.000 1.065 122 N HN 0.352 nan 8.380 nan 0.000 0.461 123 L N 3.237 124.485 121.223 0.043 0.000 2.418 123 L HA 0.019 4.359 4.340 -0.000 0.000 0.274 123 L C 1.111 178.055 176.870 0.125 0.000 1.135 123 L CA 0.082 54.966 54.840 0.073 0.000 0.870 123 L CB 0.707 42.786 42.059 0.032 0.000 1.154 123 L HN 0.483 nan 8.230 nan 0.000 0.462 124 V N 2.170 122.176 119.914 0.152 0.000 3.379 124 V HA 0.737 4.857 4.120 -0.000 0.000 0.249 124 V C 0.598 176.814 176.094 0.204 0.000 1.184 124 V CA 0.566 62.970 62.300 0.172 0.000 1.106 124 V CB -0.465 31.438 31.823 0.133 0.000 0.826 124 V HN 0.911 nan 8.190 nan 0.000 0.465 125 A N 0.311 123.248 122.820 0.194 0.000 2.605 125 A HA 0.848 5.168 4.320 -0.000 0.000 0.294 125 A C -0.485 177.158 177.584 0.098 0.000 1.062 125 A CA 0.215 52.273 52.037 0.036 0.000 0.682 125 A CB 1.468 20.456 19.000 -0.019 0.000 1.278 125 A HN 1.084 nan 8.150 nan 0.000 0.410 126 S N -0.379 115.317 115.700 -0.007 0.000 2.661 126 S HA 1.009 5.479 4.470 -0.000 0.000 0.285 126 S C -0.095 174.488 174.600 -0.030 0.000 1.138 126 S CA -0.259 57.981 58.200 0.065 0.000 0.855 126 S CB 1.600 64.917 63.200 0.196 0.000 1.136 126 S HN 2.573 nan 8.310 nan 0.000 0.484 127 G N -0.024 108.790 108.800 0.024 0.000 2.441 127 G HA2 0.651 4.611 3.960 -0.000 0.000 0.294 127 G HA3 0.651 4.611 3.960 -0.000 0.000 0.294 127 G C -2.076 172.881 174.900 0.095 0.000 1.393 127 G CA -0.923 44.202 45.100 0.042 0.000 0.796 127 G HN 1.030 nan 8.290 nan 0.000 0.494 128 R N -1.253 119.326 120.500 0.132 0.000 2.799 128 R HA 0.961 5.300 4.340 -0.000 0.000 0.270 128 R C -0.658 175.719 176.300 0.129 0.000 1.010 128 R CA -0.477 55.747 56.100 0.207 0.000 0.916 128 R CB 1.220 31.684 30.300 0.273 0.000 1.228 128 R HN 1.909 nan 8.270 nan 0.000 0.469 129 A N 0.747 123.634 122.820 0.111 0.000 2.594 129 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 129 A C -1.937 175.515 177.584 -0.220 0.000 1.071 129 A CA -0.799 51.161 52.037 -0.128 0.000 0.685 129 A CB 1.728 20.543 19.000 -0.309 0.000 1.285 129 A HN 0.707 nan 8.150 nan 0.000 0.405 130 L N 1.421 122.439 121.223 -0.341 0.000 2.296 130 L HA 0.798 5.137 4.340 -0.000 0.000 0.286 130 L C -1.566 175.067 176.870 -0.395 0.000 1.023 130 L CA -0.194 54.523 54.840 -0.204 0.000 0.812 130 L CB 0.559 42.561 42.059 -0.096 0.000 1.223 130 L HN 0.611 nan 8.230 nan 0.000 0.421 131 Y N 4.285 124.664 120.300 0.131 0.000 2.509 131 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 131 Y C -0.551 175.450 175.900 0.167 0.000 1.038 131 Y CA -0.954 57.215 58.100 0.116 0.000 1.089 131 Y CB 1.705 40.208 38.460 0.073 0.000 1.241 131 Y HN 0.487 nan 8.280 nan 0.000 0.468 132 L N 3.788 125.165 121.223 0.258 0.000 2.264 132 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 132 L C -1.014 175.880 176.870 0.040 0.000 1.044 132 L CA -0.533 54.375 54.840 0.113 0.000 0.807 132 L CB 0.250 42.360 42.059 0.086 0.000 1.192 132 L HN 0.394 nan 8.230 nan 0.000 0.425 133 I N 6.009 126.523 120.570 -0.094 0.000 2.329 133 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 133 I C 0.373 176.462 176.117 -0.046 0.000 1.109 133 I CA 0.239 61.503 61.300 -0.060 0.000 1.297 133 I CB -0.326 37.564 38.000 -0.183 0.000 1.433 133 I HN 0.719 nan 8.210 nan 0.000 0.509 134 R N 0.000 120.542 120.500 0.070 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 134 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 134 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535