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 8ruc_1_K DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 Q N 2.205 122.045 119.800 0.067 0.000 2.230 2 Q HA 0.692 5.032 4.340 -0.000 0.000 0.253 2 Q C -1.026 175.043 176.000 0.115 0.000 0.919 2 Q CA -0.407 55.448 55.803 0.087 0.000 0.908 2 Q CB 2.465 31.270 28.738 0.113 0.000 1.245 2 Q HN 0.601 nan 8.270 nan 0.000 0.437 3 V N 2.778 122.754 119.914 0.103 0.000 2.407 3 V HA 0.160 4.280 4.120 -0.000 0.000 0.278 3 V C -0.516 175.686 176.094 0.180 0.000 1.037 3 V CA -0.795 61.580 62.300 0.124 0.000 0.900 3 V CB 0.759 32.624 31.823 0.071 0.000 0.983 3 V HN 0.751 nan 8.190 nan 0.000 0.459 4 W N 8.019 129.328 121.300 0.015 0.000 2.381 4 W HA 0.177 4.836 4.660 -0.001 0.000 0.321 4 W C -1.910 174.616 176.519 0.013 0.000 1.407 4 W CA -1.500 55.857 57.345 0.021 0.000 1.274 4 W CB 1.045 30.524 29.460 0.032 0.000 1.310 4 W HN 0.448 nan 8.180 nan 0.000 0.551 5 P HA -0.072 nan 4.420 nan 0.000 0.266 5 P C 0.182 177.305 177.300 -0.295 0.000 1.193 5 P CA 0.296 63.169 63.100 -0.378 0.000 0.770 5 P CB 1.307 32.722 31.700 -0.476 0.000 0.836 6 I N 1.261 121.742 120.570 -0.149 0.000 3.339 6 I HA 0.082 4.252 4.170 -0.000 0.000 0.285 6 I C 0.960 177.022 176.117 -0.090 0.000 1.201 6 I CA 0.599 61.851 61.300 -0.079 0.000 1.434 6 I CB -0.001 37.979 38.000 -0.034 0.000 1.152 6 I HN 0.233 nan 8.210 nan 0.000 0.443 7 L N 1.236 122.396 121.223 -0.106 0.000 2.325 7 L HA 0.345 4.685 4.340 -0.000 0.000 0.279 7 L C 0.166 176.974 176.870 -0.103 0.000 1.054 7 L CA -0.688 54.097 54.840 -0.091 0.000 0.804 7 L CB 0.500 42.514 42.059 -0.074 0.000 1.200 7 L HN 0.191 nan 8.230 nan 0.000 0.436 8 N N 2.717 121.369 118.700 -0.080 0.000 2.716 8 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 8 N C -0.208 175.262 175.510 -0.066 0.000 1.033 8 N CA 0.539 53.554 53.050 -0.059 0.000 0.727 8 N CB -0.620 37.832 38.487 -0.060 0.000 0.950 8 N HN 0.553 nan 8.380 nan 0.000 0.541 9 L N -0.657 120.507 121.223 -0.099 0.000 3.141 9 L HA 0.132 4.472 4.340 -0.000 0.000 0.267 9 L C 0.577 177.382 176.870 -0.108 0.000 1.281 9 L CA -0.168 54.601 54.840 -0.118 0.000 1.037 9 L CB 0.227 42.175 42.059 -0.186 0.000 1.407 9 L HN -0.034 nan 8.230 nan 0.000 0.566 10 K N 1.495 121.814 120.400 -0.136 0.000 2.436 10 K HA 0.137 4.457 4.320 -0.000 0.000 0.275 10 K C 0.148 176.579 176.600 -0.282 0.000 0.999 10 K CA 0.138 56.237 56.287 -0.314 0.000 0.980 10 K CB 1.112 33.275 32.500 -0.563 0.000 0.919 10 K HN -0.003 nan 8.250 nan 0.000 0.484 11 K N 1.658 121.845 120.400 -0.354 0.000 2.306 11 K HA 0.342 4.662 4.320 -0.000 0.000 0.236 11 K C -0.204 176.100 176.600 -0.494 0.000 1.013 11 K CA -0.680 55.441 56.287 -0.277 0.000 0.857 11 K CB 0.919 33.375 32.500 -0.073 0.000 1.214 11 K HN 0.428 nan 8.250 nan 0.000 0.449 12 Y N 0.865 121.265 120.300 0.166 0.000 2.629 12 Y HA 0.156 4.706 4.550 -0.000 0.000 0.282 12 Y C 0.215 176.175 175.900 0.099 0.000 0.994 12 Y CA -0.459 57.725 58.100 0.140 0.000 1.126 12 Y CB 0.368 38.914 38.460 0.144 0.000 1.187 12 Y HN 0.556 nan 8.280 nan 0.000 0.600 13 E N -1.063 119.242 120.200 0.174 0.000 3.395 13 E HA -0.210 4.140 4.350 -0.000 0.000 0.254 13 E C -0.190 176.513 176.600 0.172 0.000 1.446 13 E CA 1.146 57.624 56.400 0.130 0.000 2.083 13 E CB -0.978 28.744 29.700 0.038 0.000 2.051 13 E HN 0.336 nan 8.360 nan 0.000 0.502 14 T N 2.060 116.685 114.554 0.119 0.000 2.800 14 T HA 0.186 4.535 4.350 -0.000 0.000 0.283 14 T C 1.480 176.268 174.700 0.147 0.000 0.999 14 T CA 1.358 63.527 62.100 0.116 0.000 1.176 14 T CB -0.325 68.595 68.868 0.086 0.000 0.973 14 T HN 0.444 nan 8.240 nan 0.000 0.519 15 L N 1.377 122.671 121.223 0.118 0.000 4.800 15 L HA -0.271 4.068 4.340 -0.000 0.000 0.400 15 L C 2.055 179.022 176.870 0.160 0.000 0.857 15 L CA 0.972 55.868 54.840 0.092 0.000 1.908 15 L CB -2.262 39.794 42.059 -0.004 0.000 1.598 15 L HN 0.786 nan 8.230 nan 0.000 0.593 16 S N -1.321 114.523 115.700 0.240 0.000 2.515 16 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 16 S C 1.250 175.949 174.600 0.165 0.000 0.987 16 S CA 0.996 59.341 58.200 0.241 0.000 0.936 16 S CB -0.264 63.124 63.200 0.315 0.000 0.766 16 S HN 0.572 nan 8.310 nan 0.000 0.528 17 Y N 1.320 121.694 120.300 0.124 0.000 2.466 17 Y HA 0.499 5.049 4.550 -0.000 0.000 0.272 17 Y C 0.817 176.778 175.900 0.103 0.000 1.169 17 Y CA -0.552 57.625 58.100 0.128 0.000 1.285 17 Y CB -0.024 38.488 38.460 0.086 0.000 1.078 17 Y HN 0.224 nan 8.280 nan 0.000 0.523 18 L N 0.237 121.572 121.223 0.186 0.000 2.400 18 L HA 0.395 4.735 4.340 -0.000 0.000 0.264 18 L C -1.939 174.983 176.870 0.088 0.000 1.061 18 L CA -2.217 52.692 54.840 0.116 0.000 0.799 18 L CB 0.384 42.485 42.059 0.070 0.000 1.240 18 L HN -0.137 nan 8.230 nan 0.000 0.461 19 P HA 0.155 nan 4.420 nan 0.000 0.270 19 P C -2.466 174.859 177.300 0.042 0.000 1.223 19 P CA -0.785 62.345 63.100 0.051 0.000 0.785 19 P CB -0.258 31.466 31.700 0.039 0.000 0.923 20 P HA 0.013 nan 4.420 nan 0.000 0.265 20 P C -0.495 176.822 177.300 0.029 0.000 1.187 20 P CA 0.404 63.525 63.100 0.036 0.000 0.766 20 P CB 0.226 31.943 31.700 0.028 0.000 0.820 21 L N 2.397 123.639 121.223 0.031 0.000 2.410 21 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 21 L C 1.380 178.266 176.870 0.028 0.000 1.152 21 L CA -0.276 54.575 54.840 0.019 0.000 0.855 21 L CB 0.068 42.137 42.059 0.015 0.000 1.129 21 L HN 0.475 nan 8.230 nan 0.000 0.463 22 T N -1.436 113.129 114.554 0.018 0.000 2.788 22 T HA 0.102 4.452 4.350 -0.000 0.000 0.287 22 T C 1.321 176.038 174.700 0.027 0.000 1.007 22 T CA -0.435 61.678 62.100 0.021 0.000 1.005 22 T CB 1.060 69.937 68.868 0.014 0.000 1.012 22 T HN 0.649 nan 8.240 nan 0.000 0.530 23 T N 1.112 115.683 114.554 0.029 0.000 2.624 23 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 23 T C 1.462 176.181 174.700 0.032 0.000 1.041 23 T CA 1.903 64.023 62.100 0.033 0.000 1.159 23 T CB -0.594 68.290 68.868 0.026 0.000 0.863 23 T HN 0.689 nan 8.240 nan 0.000 0.434 24 D N 0.962 121.376 120.400 0.022 0.000 2.144 24 D HA -0.051 4.588 4.640 -0.000 0.000 0.200 24 D C 2.402 178.710 176.300 0.014 0.000 0.978 24 D CA 0.859 54.870 54.000 0.019 0.000 0.833 24 D CB -0.302 40.506 40.800 0.013 0.000 0.961 24 D HN 0.506 nan 8.370 nan 0.000 0.470 25 Q N -0.015 119.789 119.800 0.006 0.000 2.084 25 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 25 Q C 2.255 178.243 176.000 -0.020 0.000 0.978 25 Q CA 0.582 56.376 55.803 -0.015 0.000 0.844 25 Q CB -0.089 28.634 28.738 -0.024 0.000 0.898 25 Q HN 0.172 nan 8.270 nan 0.000 0.426 26 L N 0.616 121.849 121.223 0.015 0.000 2.046 26 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 26 L C 2.165 179.090 176.870 0.092 0.000 1.077 26 L CA 2.014 56.891 54.840 0.062 0.000 0.747 26 L CB -0.640 41.490 42.059 0.118 0.000 0.896 26 L HN 0.118 nan 8.230 nan 0.000 0.432 27 A N -0.630 122.233 122.820 0.072 0.000 1.972 27 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 27 A C 2.401 180.029 177.584 0.073 0.000 1.169 27 A CA 1.585 53.668 52.037 0.076 0.000 0.635 27 A CB -0.541 18.491 19.000 0.054 0.000 0.810 27 A HN 0.509 nan 8.150 nan 0.000 0.446 28 R N -0.956 119.572 120.500 0.047 0.000 2.115 28 R HA -0.070 4.269 4.340 -0.000 0.000 0.226 28 R C 2.168 178.512 176.300 0.072 0.000 1.100 28 R CA 1.093 57.220 56.100 0.044 0.000 0.980 28 R CB -0.157 30.148 30.300 0.009 0.000 0.875 28 R HN 0.511 nan 8.270 nan 0.000 0.445 29 Q N 0.189 120.013 119.800 0.040 0.000 2.119 29 Q HA -0.068 4.271 4.340 -0.000 0.000 0.201 29 Q C 2.272 178.426 176.000 0.257 0.000 0.972 29 Q CA 1.109 56.945 55.803 0.055 0.000 0.847 29 Q CB -0.160 28.410 28.738 -0.281 0.000 0.903 29 Q HN 0.185 nan 8.270 nan 0.000 0.433 30 V N 1.776 121.835 119.914 0.241 0.000 2.358 30 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 30 V C 1.878 178.072 176.094 0.166 0.000 1.047 30 V CA 1.834 64.273 62.300 0.232 0.000 1.035 30 V CB -0.518 31.413 31.823 0.179 0.000 0.658 30 V HN 0.253 nan 8.190 nan 0.000 0.452 31 D N -0.811 119.670 120.400 0.134 0.000 2.123 31 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 31 D C 1.968 178.326 176.300 0.097 0.000 0.992 31 D CA 1.832 55.887 54.000 0.093 0.000 0.833 31 D CB -0.211 40.636 40.800 0.078 0.000 0.954 31 D HN 0.591 nan 8.370 nan 0.000 0.455 32 Y N 1.936 122.252 120.300 0.028 0.000 2.128 32 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 32 Y C 2.159 178.060 175.900 0.002 0.000 1.154 32 Y CA 1.233 59.339 58.100 0.010 0.000 1.149 32 Y CB -0.608 37.880 38.460 0.048 0.000 0.976 32 Y HN -0.029 nan 8.280 nan 0.000 0.505 33 L N 0.508 121.738 121.223 0.011 0.000 2.012 33 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 33 L C 2.005 178.809 176.870 -0.110 0.000 1.073 33 L CA 1.956 56.824 54.840 0.046 0.000 0.748 33 L CB -1.319 40.909 42.059 0.281 0.000 0.891 33 L HN 0.377 nan 8.230 nan 0.000 0.431 34 L N -0.115 121.076 121.223 -0.055 0.000 2.093 34 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 34 L C 2.352 179.116 176.870 -0.178 0.000 1.085 34 L CA 1.024 55.821 54.840 -0.073 0.000 0.755 34 L CB -0.850 41.204 42.059 -0.008 0.000 0.904 34 L HN 0.368 nan 8.230 nan 0.000 0.435 35 N N 0.277 118.850 118.700 -0.211 0.000 2.289 35 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 35 N C 1.265 176.540 175.510 -0.391 0.000 1.016 35 N CA 1.034 53.945 53.050 -0.231 0.000 0.872 35 N CB -0.380 38.010 38.487 -0.162 0.000 0.973 35 N HN 0.398 nan 8.380 nan 0.000 0.433 36 N N 1.141 119.413 118.700 -0.713 0.000 2.383 36 N HA 0.031 4.771 4.740 -0.000 0.000 0.192 36 N C -0.377 174.576 175.510 -0.929 0.000 1.141 36 N CA 0.132 52.530 53.050 -1.087 0.000 0.851 36 N CB 0.334 37.429 38.487 -2.320 0.000 0.976 36 N HN 0.222 nan 8.380 nan 0.000 0.465 37 K N -0.097 120.006 120.400 -0.496 0.000 3.071 37 K HA -0.146 4.174 4.320 -0.000 0.000 0.265 37 K C -0.880 175.687 176.600 -0.053 0.000 1.060 37 K CA 0.563 56.722 56.287 -0.213 0.000 0.767 37 K CB -1.235 31.188 32.500 -0.130 0.000 1.241 37 K HN 0.248 nan 8.250 nan 0.000 0.486 38 W N 0.440 121.735 121.300 -0.008 0.000 2.448 38 W HA 0.380 5.039 4.660 -0.001 0.000 0.339 38 W C 0.657 177.205 176.519 0.049 0.000 1.124 38 W CA -1.064 56.296 57.345 0.025 0.000 1.262 38 W CB 0.586 30.036 29.460 -0.017 0.000 1.251 38 W HN -0.242 nan 8.180 nan 0.000 0.597 39 V N 4.881 124.998 119.914 0.340 0.000 2.432 39 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 39 V C -1.824 174.361 176.094 0.151 0.000 1.046 39 V CA -1.716 60.711 62.300 0.212 0.000 0.945 39 V CB 0.707 32.650 31.823 0.200 0.000 0.992 39 V HN 0.213 nan 8.190 nan 0.000 0.471 40 P HA 0.427 nan 4.420 nan 0.000 0.277 40 P C -0.736 176.571 177.300 0.012 0.000 1.240 40 P CA -0.446 62.675 63.100 0.034 0.000 0.798 40 P CB 1.034 32.763 31.700 0.047 0.000 0.979 41 C N 3.006 122.296 119.300 -0.017 0.000 3.090 41 C HA 0.597 5.056 4.460 -0.000 0.000 0.347 41 C C -1.714 173.293 174.990 0.028 0.000 1.147 41 C CA -0.436 58.605 59.018 0.038 0.000 1.305 41 C CB 0.395 28.204 27.740 0.115 0.000 1.692 41 C HN 0.385 nan 8.230 nan 0.000 0.506 42 L N 4.104 125.411 121.223 0.140 0.000 2.325 42 L HA 0.699 5.038 4.340 -0.000 0.000 0.278 42 L C 0.022 177.056 176.870 0.273 0.000 1.023 42 L CA 0.392 55.328 54.840 0.159 0.000 0.811 42 L CB 1.609 43.768 42.059 0.168 0.000 1.249 42 L HN 0.675 nan 8.230 nan 0.000 0.431 43 E N 2.473 122.828 120.200 0.258 0.000 2.293 43 E HA 0.630 4.979 4.350 -0.000 0.000 0.270 43 E C -1.560 175.338 176.600 0.497 0.000 0.879 43 E CA -0.633 55.972 56.400 0.342 0.000 0.756 43 E CB 2.679 32.531 29.700 0.253 0.000 1.208 43 E HN 0.356 nan 8.360 nan 0.000 0.428 44 F N -0.207 119.885 119.950 0.235 0.000 2.613 44 F HA 0.810 5.336 4.527 -0.002 0.000 0.314 44 F C -0.935 174.695 175.800 -0.283 0.000 1.075 44 F CA -1.056 56.942 58.000 -0.002 0.000 0.945 44 F CB 1.792 40.697 39.000 -0.159 0.000 1.310 44 F HN 0.276 nan 8.300 nan 0.000 0.467 45 E N 0.092 119.964 120.200 -0.547 0.000 2.321 45 E HA 0.404 4.754 4.350 -0.000 0.000 0.281 45 E C -0.499 175.908 176.600 -0.320 0.000 0.910 45 E CA -0.111 55.833 56.400 -0.759 0.000 0.770 45 E CB 2.018 30.637 29.700 -1.800 0.000 1.225 45 E HN 0.795 nan 8.360 nan 0.000 0.417 46 T N 0.206 114.670 114.554 -0.150 0.000 3.018 46 T HA 0.167 4.517 4.350 -0.000 0.000 0.246 46 T C 0.640 175.310 174.700 -0.050 0.000 1.026 46 T CA 0.375 62.468 62.100 -0.013 0.000 1.081 46 T CB 0.021 68.946 68.868 0.095 0.000 0.970 46 T HN 0.343 nan 8.240 nan 0.000 0.475 47 D N 0.879 121.202 120.400 -0.129 0.000 2.324 47 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 47 D C -0.088 175.905 176.300 -0.512 0.000 0.984 47 D CA 0.758 54.597 54.000 -0.268 0.000 0.885 47 D CB 0.290 40.930 40.800 -0.267 0.000 0.996 47 D HN 0.533 nan 8.370 nan 0.000 0.505 48 H N -0.850 118.152 119.070 -0.113 0.000 2.569 48 H HA 0.343 4.898 4.556 -0.001 0.000 0.247 48 H C 1.132 176.336 175.328 -0.206 0.000 1.346 48 H CA -0.344 55.641 56.048 -0.105 0.000 1.502 48 H CB 1.339 31.105 29.762 0.006 0.000 1.512 48 H HN -0.052 nan 8.280 nan 0.000 0.502 49 G N 1.355 109.923 108.800 -0.387 0.000 2.509 49 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 49 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 49 G C -0.047 174.224 174.900 -1.049 0.000 1.124 49 G CA 0.558 45.011 45.100 -1.077 0.000 0.776 49 G HN 0.257 nan 8.290 nan 0.000 0.547 50 F N -1.583 118.377 119.950 0.015 0.000 2.588 50 F HA 0.517 5.045 4.527 0.001 0.000 0.314 50 F C 0.105 176.034 175.800 0.214 0.000 1.069 50 F CA -1.338 56.698 58.000 0.060 0.000 0.931 50 F CB 1.615 40.602 39.000 -0.022 0.000 1.260 50 F HN -0.284 nan 8.300 nan 0.000 0.465 51 V N 2.602 122.709 119.914 0.322 0.000 2.763 51 V HA 0.081 4.201 4.120 -0.000 0.000 0.306 51 V C -0.571 175.749 176.094 0.378 0.000 1.059 51 V CA 0.393 62.845 62.300 0.253 0.000 1.138 51 V CB 0.062 31.897 31.823 0.020 0.000 0.940 51 V HN 0.721 nan 8.190 nan 0.000 0.489 52 Y N 2.854 123.235 120.300 0.134 0.000 2.829 52 Y HA 0.810 5.359 4.550 -0.001 0.000 0.322 52 Y C -0.626 175.372 175.900 0.164 0.000 1.357 52 Y CA -2.226 55.954 58.100 0.133 0.000 1.081 52 Y CB 1.510 40.026 38.460 0.094 0.000 1.339 52 Y HN 0.374 nan 8.280 nan 0.000 0.469 53 R N 0.957 121.545 120.500 0.147 0.000 2.545 53 R HA 0.246 4.586 4.340 -0.000 0.000 0.289 53 R C -0.219 176.137 176.300 0.093 0.000 1.327 53 R CA -0.402 55.742 56.100 0.073 0.000 1.040 53 R CB 1.816 32.182 30.300 0.111 0.000 1.176 53 R HN 0.989 nan 8.270 nan 0.000 0.518 54 E N 0.879 121.100 120.200 0.035 0.000 2.228 54 E HA 0.008 4.358 4.350 -0.000 0.000 0.197 54 E C 0.475 176.955 176.600 -0.199 0.000 0.909 54 E CA 0.473 56.840 56.400 -0.055 0.000 0.911 54 E CB 0.384 30.036 29.700 -0.080 0.000 0.887 54 E HN 0.637 nan 8.360 nan 0.000 0.481 55 H N -1.139 117.982 119.070 0.085 0.000 2.544 55 H HA 0.288 4.844 4.556 -0.000 0.000 0.269 55 H C 0.197 175.471 175.328 -0.090 0.000 0.970 55 H CA 0.815 56.873 56.048 0.016 0.000 1.219 55 H CB 0.476 30.264 29.762 0.044 0.000 1.421 55 H HN 0.038 nan 8.280 nan 0.000 0.555 56 H N -0.838 118.072 119.070 -0.266 0.000 3.037 56 H HA 0.187 4.743 4.556 -0.000 0.000 0.336 56 H C -0.645 174.559 175.328 -0.208 0.000 1.323 56 H CA -0.577 55.212 56.048 -0.431 0.000 1.159 56 H CB 1.448 30.602 29.762 -1.013 0.000 1.882 56 H HN 0.144 nan 8.280 nan 0.000 0.535 57 N N 1.165 119.669 118.700 -0.328 0.000 2.305 57 N HA 0.029 4.769 4.740 -0.000 0.000 0.248 57 N C -0.235 175.184 175.510 -0.152 0.000 1.290 57 N CA 0.002 52.949 53.050 -0.170 0.000 0.873 57 N CB 1.260 39.652 38.487 -0.158 0.000 1.261 57 N HN 0.428 nan 8.380 nan 0.000 0.504 58 S N 1.007 116.651 115.700 -0.093 0.000 2.614 58 S HA 0.443 4.913 4.470 -0.000 0.000 0.265 58 S C -2.641 171.954 174.600 -0.009 0.000 1.303 58 S CA -0.987 57.210 58.200 -0.006 0.000 1.000 58 S CB 0.725 64.013 63.200 0.148 0.000 0.935 58 S HN -0.100 nan 8.310 nan 0.000 0.551 59 P HA 0.230 nan 4.420 nan 0.000 0.261 59 P C 1.047 178.331 177.300 -0.026 0.000 1.183 59 P CA 1.478 64.563 63.100 -0.024 0.000 0.761 59 P CB -0.032 31.669 31.700 0.003 0.000 0.785 60 G N 1.836 110.587 108.800 -0.081 0.000 2.179 60 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.260 60 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.260 60 G C -0.162 174.645 174.900 -0.154 0.000 0.977 60 G CA -0.200 44.878 45.100 -0.036 0.000 0.641 60 G HN 0.566 nan 8.290 nan 0.000 0.533 61 Y N 0.751 120.810 120.300 -0.402 0.000 2.326 61 Y HA 0.657 5.206 4.550 -0.001 0.000 0.337 61 Y C -0.334 175.178 175.900 -0.648 0.000 1.023 61 Y CA -1.090 56.812 58.100 -0.331 0.000 1.143 61 Y CB 0.672 39.052 38.460 -0.134 0.000 1.183 61 Y HN 0.162 nan 8.280 nan 0.000 0.485 62 Y N 3.258 123.185 120.300 -0.621 0.000 2.544 62 Y HA 0.302 4.852 4.550 -0.001 0.000 0.342 62 Y C -0.640 174.886 175.900 -0.624 0.000 1.062 62 Y CA -1.407 56.453 58.100 -0.399 0.000 1.023 62 Y CB 1.545 39.861 38.460 -0.240 0.000 1.308 62 Y HN 0.517 nan 8.280 nan 0.000 0.457 63 D N 0.335 120.522 120.400 -0.355 0.000 2.277 63 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 63 D C 0.906 176.948 176.300 -0.429 0.000 1.032 63 D CA 0.841 54.526 54.000 -0.524 0.000 0.947 63 D CB 1.866 42.098 40.800 -0.947 0.000 1.159 63 D HN 0.867 nan 8.370 nan 0.000 0.460 64 G N 1.030 109.755 108.800 -0.126 0.000 2.175 64 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.244 64 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.244 64 G C 1.146 176.141 174.900 0.159 0.000 0.982 64 G CA 0.261 45.491 45.100 0.216 0.000 0.641 64 G HN 0.497 nan 8.290 nan 0.000 0.527 65 R N -1.083 119.388 120.500 -0.047 0.000 2.093 65 R HA 0.140 4.480 4.340 -0.000 0.000 0.224 65 R C 0.547 176.726 176.300 -0.202 0.000 1.101 65 R CA 0.770 56.742 56.100 -0.212 0.000 0.979 65 R CB -0.037 30.045 30.300 -0.364 0.000 0.877 65 R HN 0.395 nan 8.270 nan 0.000 0.441 66 Y N -0.333 119.984 120.300 0.028 0.000 2.335 66 Y HA 0.009 4.560 4.550 0.001 0.000 0.331 66 Y C 0.291 176.364 175.900 0.289 0.000 1.094 66 Y CA -0.463 57.680 58.100 0.071 0.000 1.253 66 Y CB 0.398 38.882 38.460 0.040 0.000 1.203 66 Y HN -0.037 nan 8.280 nan 0.000 0.508 67 W N 0.307 121.661 121.300 0.091 0.000 3.075 67 W HA 0.496 5.156 4.660 -0.000 0.000 0.334 67 W C -0.120 176.318 176.519 -0.137 0.000 1.288 67 W CA -1.289 56.024 57.345 -0.053 0.000 1.095 67 W CB 0.583 29.989 29.460 -0.090 0.000 1.564 67 W HN 0.261 nan 8.180 nan 0.000 0.629 68 T N 1.376 115.827 114.554 -0.172 0.000 2.829 68 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 68 T C -0.276 174.241 174.700 -0.304 0.000 0.990 68 T CA -0.700 61.181 62.100 -0.365 0.000 1.028 68 T CB 0.400 68.914 68.868 -0.589 0.000 0.951 68 T HN 0.381 nan 8.240 nan 0.000 0.460 69 M N 6.073 125.647 119.600 -0.044 0.000 2.217 69 M HA 0.247 4.726 4.480 -0.000 0.000 0.352 69 M C -0.415 176.079 176.300 0.322 0.000 1.376 69 M CA -0.625 54.758 55.300 0.138 0.000 1.107 69 M CB 0.381 33.045 32.600 0.107 0.000 1.723 69 M HN 0.774 nan 8.290 nan 0.000 0.461 70 W N 8.913 130.383 121.300 0.285 0.000 2.387 70 W HA 0.196 4.858 4.660 0.002 0.000 0.310 70 W C -0.129 176.482 176.519 0.154 0.000 1.181 70 W CA -0.198 57.326 57.345 0.298 0.000 1.333 70 W CB 0.454 30.050 29.460 0.227 0.000 1.286 70 W HN 0.921 nan 8.180 nan 0.000 0.455 71 K N 1.941 122.099 120.400 -0.404 0.000 1.795 71 K HA -0.307 4.012 4.320 -0.000 0.000 0.138 71 K C -0.397 176.153 176.600 -0.083 0.000 1.027 71 K CA 1.547 57.639 56.287 -0.324 0.000 0.303 71 K CB -1.371 30.878 32.500 -0.419 0.000 0.699 71 K HN 0.538 nan 8.250 nan 0.000 0.789 72 L N 0.516 121.717 121.223 -0.036 0.000 2.409 72 L HA 0.469 4.809 4.340 -0.000 0.000 0.255 72 L C -2.535 174.309 176.870 -0.043 0.000 1.027 72 L CA -2.207 52.635 54.840 0.003 0.000 0.834 72 L CB 2.021 44.102 42.059 0.038 0.000 1.426 72 L HN 0.286 nan 8.230 nan 0.000 0.411 73 P HA 0.138 nan 4.420 nan 0.000 0.266 73 P C -0.628 176.361 177.300 -0.518 0.000 1.195 73 P CA 0.187 63.079 63.100 -0.347 0.000 0.768 73 P CB 0.350 31.663 31.700 -0.645 0.000 0.838 74 M N 2.772 122.198 119.600 -0.290 0.000 3.596 74 M HA 0.189 4.669 4.480 -0.000 0.000 0.219 74 M C -0.465 175.761 176.300 -0.124 0.000 1.471 74 M CA -0.164 55.047 55.300 -0.148 0.000 1.644 74 M CB -0.889 31.701 32.600 -0.016 0.000 1.083 74 M HN 0.185 nan 8.290 nan 0.000 0.579 75 F N 1.064 121.063 119.950 0.081 0.000 2.608 75 F HA 0.242 4.768 4.527 -0.002 0.000 0.380 75 F C 1.612 177.444 175.800 0.053 0.000 1.083 75 F CA 1.043 59.083 58.000 0.065 0.000 1.266 75 F CB -0.136 38.890 39.000 0.043 0.000 1.076 75 F HN 0.773 nan 8.300 nan 0.000 0.574 76 G N 1.176 110.111 108.800 0.225 0.000 2.162 76 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 76 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 76 G C 0.192 175.148 174.900 0.093 0.000 0.976 76 G CA -0.228 44.954 45.100 0.136 0.000 0.655 76 G HN 0.963 nan 8.290 nan 0.000 0.533 77 C N 2.206 121.557 119.300 0.086 0.000 2.629 77 C HA 0.655 5.115 4.460 -0.000 0.000 0.410 77 C C 1.889 176.909 174.990 0.051 0.000 1.339 77 C CA 1.167 60.222 59.018 0.062 0.000 1.810 77 C CB -0.087 27.686 27.740 0.054 0.000 2.549 77 C HN 0.886 nan 8.230 nan 0.000 0.589 78 T N 0.026 114.605 114.554 0.041 0.000 3.043 78 T HA 0.210 4.560 4.350 -0.000 0.000 0.272 78 T C -0.428 174.288 174.700 0.026 0.000 0.990 78 T CA -0.075 62.042 62.100 0.028 0.000 0.897 78 T CB -0.134 68.748 68.868 0.022 0.000 1.111 78 T HN 0.716 nan 8.240 nan 0.000 0.529 79 D N 1.480 121.900 120.400 0.033 0.000 2.481 79 D HA 0.447 5.086 4.640 -0.000 0.000 0.246 79 D C -2.061 174.263 176.300 0.040 0.000 1.109 79 D CA -2.518 51.502 54.000 0.033 0.000 0.845 79 D CB 2.382 43.201 40.800 0.031 0.000 1.160 79 D HN -0.187 nan 8.370 nan 0.000 0.534 80 P HA -0.112 nan 4.420 nan 0.000 0.216 80 P C 1.072 178.401 177.300 0.048 0.000 1.150 80 P CA 1.433 64.564 63.100 0.052 0.000 0.837 80 P CB 0.220 31.953 31.700 0.054 0.000 0.786 81 A N -0.231 122.613 122.820 0.040 0.000 1.917 81 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 81 A C 2.244 179.850 177.584 0.037 0.000 1.182 81 A CA 1.810 53.868 52.037 0.035 0.000 0.633 81 A CB -1.345 17.672 19.000 0.029 0.000 0.819 81 A HN 0.227 nan 8.150 nan 0.000 0.448 82 Q N -0.603 119.222 119.800 0.042 0.000 2.061 82 Q HA -0.144 4.195 4.340 -0.000 0.000 0.204 82 Q C 2.185 178.218 176.000 0.055 0.000 0.984 82 Q CA 1.850 57.683 55.803 0.049 0.000 0.846 82 Q CB -0.412 28.357 28.738 0.052 0.000 0.902 82 Q HN 0.546 nan 8.270 nan 0.000 0.421 83 V N 1.103 121.050 119.914 0.054 0.000 2.358 83 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 83 V C 2.175 178.290 176.094 0.036 0.000 1.047 83 V CA 1.501 63.834 62.300 0.054 0.000 1.035 83 V CB -0.541 31.317 31.823 0.059 0.000 0.658 83 V HN 0.334 nan 8.190 nan 0.000 0.452 84 L N -0.013 121.232 121.223 0.036 0.000 2.201 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 84 L C 2.225 179.095 176.870 -0.001 0.000 1.105 84 L CA 1.599 56.451 54.840 0.021 0.000 0.775 84 L CB -0.760 41.318 42.059 0.032 0.000 0.913 84 L HN 0.438 nan 8.230 nan 0.000 0.440 85 N N -0.528 118.180 118.700 0.013 0.000 2.142 85 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 85 N C 1.712 177.224 175.510 0.003 0.000 1.023 85 N CA 0.654 53.709 53.050 0.010 0.000 0.852 85 N CB 0.131 38.636 38.487 0.031 0.000 0.998 85 N HN 0.250 nan 8.380 nan 0.000 0.424 86 E N 1.094 121.314 120.200 0.034 0.000 2.110 86 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 86 E C 2.035 178.532 176.600 -0.171 0.000 0.988 86 E CA 0.509 56.944 56.400 0.058 0.000 0.804 86 E CB -0.316 29.495 29.700 0.184 0.000 0.745 86 E HN 0.277 nan 8.360 nan 0.000 0.458 87 L N 1.757 122.889 121.223 -0.150 0.000 2.042 87 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 87 L C 1.953 178.650 176.870 -0.288 0.000 1.076 87 L CA 1.814 56.517 54.840 -0.229 0.000 0.749 87 L CB -0.315 41.676 42.059 -0.113 0.000 0.893 87 L HN -0.079 nan 8.230 nan 0.000 0.432 88 E N -0.241 119.842 120.200 -0.196 0.000 2.072 88 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 88 E C 2.148 178.603 176.600 -0.241 0.000 0.985 88 E CA 0.980 57.262 56.400 -0.196 0.000 0.801 88 E CB -0.248 29.386 29.700 -0.110 0.000 0.750 88 E HN 0.593 nan 8.360 nan 0.000 0.452 89 E N 0.237 120.313 120.200 -0.207 0.000 2.058 89 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 89 E C 2.180 178.517 176.600 -0.439 0.000 0.997 89 E CA 0.940 57.243 56.400 -0.162 0.000 0.801 89 E CB -0.227 29.508 29.700 0.059 0.000 0.746 89 E HN 0.229 nan 8.360 nan 0.000 0.450 90 C N 1.036 119.789 119.300 -0.912 0.000 2.446 90 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 90 C C 2.547 177.124 174.990 -0.688 0.000 1.275 90 C CA 0.753 58.948 59.018 -1.372 0.000 1.727 90 C CB -0.618 26.166 27.740 -1.592 0.000 2.010 90 C HN 0.329 nan 8.230 nan 0.000 0.486 91 K N 0.925 120.978 120.400 -0.577 0.000 2.009 91 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 91 K C 2.037 178.393 176.600 -0.406 0.000 1.049 91 K CA 2.140 58.074 56.287 -0.589 0.000 0.929 91 K CB -0.223 31.896 32.500 -0.635 0.000 0.714 91 K HN 0.619 nan 8.250 nan 0.000 0.440 92 K N 1.170 121.384 120.400 -0.309 0.000 2.147 92 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 92 K C 1.774 178.246 176.600 -0.214 0.000 1.049 92 K CA 1.738 57.897 56.287 -0.214 0.000 0.936 92 K CB -0.186 32.224 32.500 -0.151 0.000 0.722 92 K HN 0.200 nan 8.250 nan 0.000 0.446 93 E N -0.907 119.140 120.200 -0.254 0.000 2.190 93 E HA -0.011 4.338 4.350 -0.000 0.000 0.191 93 E C -0.275 175.982 176.600 -0.572 0.000 0.978 93 E CA 0.328 56.534 56.400 -0.324 0.000 0.839 93 E CB 0.295 29.895 29.700 -0.167 0.000 0.787 93 E HN 0.441 nan 8.360 nan 0.000 0.473 94 Y N 0.059 120.190 120.300 -0.281 0.000 2.470 94 Y HA 0.250 4.800 4.550 -0.001 0.000 0.352 94 Y C -1.989 173.796 175.900 -0.192 0.000 0.967 94 Y CA -1.893 56.069 58.100 -0.229 0.000 1.121 94 Y CB 1.437 39.695 38.460 -0.336 0.000 1.149 94 Y HN 0.119 nan 8.280 nan 0.000 0.641 95 P HA -0.102 nan 4.420 nan 0.000 0.225 95 P C 0.253 177.636 177.300 0.138 0.000 1.148 95 P CA 1.312 64.397 63.100 -0.025 0.000 0.779 95 P CB 0.570 32.242 31.700 -0.047 0.000 0.780 96 N N -0.495 118.263 118.700 0.096 0.000 2.238 96 N HA 0.224 4.964 4.740 -0.000 0.000 0.222 96 N C 0.398 175.924 175.510 0.026 0.000 1.133 96 N CA -0.011 53.076 53.050 0.062 0.000 0.854 96 N CB 0.897 39.411 38.487 0.046 0.000 1.041 96 N HN 0.130 nan 8.380 nan 0.000 0.510 97 A N 0.109 122.984 122.820 0.092 0.000 2.322 97 A HA 0.721 5.041 4.320 -0.000 0.000 0.327 97 A C -0.713 176.839 177.584 -0.053 0.000 1.134 97 A CA -0.476 51.583 52.037 0.038 0.000 0.831 97 A CB 0.758 19.859 19.000 0.169 0.000 1.288 97 A HN 0.047 nan 8.150 nan 0.000 0.472 98 F N 0.149 120.004 119.950 -0.159 0.000 2.384 98 F HA 0.575 5.102 4.527 -0.001 0.000 0.338 98 F C 0.258 176.078 175.800 0.033 0.000 1.103 98 F CA 0.190 58.101 58.000 -0.148 0.000 1.157 98 F CB 1.220 40.005 39.000 -0.358 0.000 1.167 98 F HN 0.236 nan 8.300 nan 0.000 0.529 99 I N 3.891 124.689 120.570 0.379 0.000 2.533 99 I HA 0.488 4.657 4.170 -0.000 0.000 0.290 99 I C -0.739 175.554 176.117 0.293 0.000 1.056 99 I CA -0.879 60.626 61.300 0.341 0.000 1.057 99 I CB 2.134 40.237 38.000 0.172 0.000 1.240 99 I HN 0.597 nan 8.210 nan 0.000 0.423 100 R N 6.136 126.787 120.500 0.252 0.000 2.807 100 R HA 0.796 5.135 4.340 -0.000 0.000 0.276 100 R C -1.657 174.544 176.300 -0.164 0.000 0.979 100 R CA -0.856 55.234 56.100 -0.017 0.000 0.928 100 R CB 2.192 32.431 30.300 -0.102 0.000 1.191 100 R HN 0.489 nan 8.270 nan 0.000 0.471 101 I N 3.917 124.218 120.570 -0.448 0.000 2.354 101 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 101 I C 0.222 176.073 176.117 -0.443 0.000 0.989 101 I CA -1.102 59.932 61.300 -0.443 0.000 1.188 101 I CB 1.648 39.292 38.000 -0.594 0.000 1.342 101 I HN 0.618 nan 8.210 nan 0.000 0.457 102 I N 1.990 122.377 120.570 -0.304 0.000 2.846 102 I HA 0.947 5.116 4.170 -0.000 0.000 0.307 102 I C -0.300 175.621 176.117 -0.326 0.000 1.053 102 I CA -0.739 60.353 61.300 -0.348 0.000 1.050 102 I CB 2.352 40.067 38.000 -0.476 0.000 1.239 102 I HN 0.560 nan 8.210 nan 0.000 0.439 103 G N 3.601 112.197 108.800 -0.340 0.000 2.702 103 G HA2 0.636 4.596 3.960 -0.000 0.000 0.295 103 G HA3 0.636 4.596 3.960 -0.000 0.000 0.295 103 G C -1.466 173.243 174.900 -0.319 0.000 1.446 103 G CA -0.355 44.629 45.100 -0.193 0.000 0.983 103 G HN 0.423 nan 8.290 nan 0.000 0.520 104 F N 1.457 121.388 119.950 -0.033 0.000 2.384 104 F HA 0.365 4.891 4.527 -0.001 0.000 0.338 104 F C 0.402 176.183 175.800 -0.031 0.000 1.103 104 F CA -0.816 57.147 58.000 -0.062 0.000 1.157 104 F CB 1.990 40.998 39.000 0.013 0.000 1.167 104 F HN 0.287 nan 8.300 nan 0.000 0.529 105 D N 1.127 121.578 120.400 0.085 0.000 2.441 105 D HA 0.125 4.765 4.640 -0.000 0.000 0.231 105 D C 0.846 177.240 176.300 0.157 0.000 1.073 105 D CA -0.191 53.882 54.000 0.121 0.000 0.850 105 D CB 1.318 42.070 40.800 -0.081 0.000 1.062 105 D HN 0.510 nan 8.370 nan 0.000 0.524 106 S N 3.570 119.383 115.700 0.189 0.000 2.423 106 S HA -0.144 4.325 4.470 -0.000 0.000 0.231 106 S C 1.436 176.085 174.600 0.083 0.000 1.014 106 S CA 0.474 58.745 58.200 0.118 0.000 0.965 106 S CB -0.034 63.238 63.200 0.119 0.000 0.785 106 S HN 0.404 nan 8.310 nan 0.000 0.495 107 N N 2.090 120.849 118.700 0.100 0.000 2.106 107 N HA 0.020 4.759 4.740 -0.000 0.000 0.188 107 N C 1.866 177.410 175.510 0.057 0.000 1.029 107 N CA 1.274 54.368 53.050 0.073 0.000 0.848 107 N CB -0.298 38.240 38.487 0.085 0.000 1.007 107 N HN 0.544 nan 8.380 nan 0.000 0.423 108 R N 0.634 121.171 120.500 0.062 0.000 2.246 108 R HA 0.097 4.437 4.340 -0.000 0.000 0.199 108 R C -0.083 176.235 176.300 0.031 0.000 0.984 108 R CA -0.017 56.107 56.100 0.040 0.000 1.015 108 R CB 0.204 30.523 30.300 0.032 0.000 0.930 108 R HN 0.243 nan 8.270 nan 0.000 0.475 109 E N 0.636 120.862 120.200 0.043 0.000 2.271 109 E HA -0.171 4.179 4.350 -0.000 0.000 0.223 109 E C -1.561 175.071 176.600 0.052 0.000 1.223 109 E CA 0.012 56.440 56.400 0.046 0.000 0.704 109 E CB -0.673 29.041 29.700 0.022 0.000 1.194 109 E HN 0.020 nan 8.360 nan 0.000 0.375 110 V N 1.286 121.226 119.914 0.044 0.000 2.925 110 V HA 0.262 4.382 4.120 -0.000 0.000 0.311 110 V C 0.087 176.155 176.094 -0.044 0.000 1.104 110 V CA -0.835 61.465 62.300 -0.000 0.000 0.954 110 V CB 1.947 33.736 31.823 -0.057 0.000 1.022 110 V HN 0.234 nan 8.190 nan 0.000 0.427 111 Q N 0.802 120.553 119.800 -0.082 0.000 2.323 111 Q HA 0.199 4.539 4.340 -0.000 0.000 0.257 111 Q C 0.283 176.085 176.000 -0.330 0.000 1.022 111 Q CA -0.265 55.393 55.803 -0.242 0.000 0.919 111 Q CB 0.913 29.486 28.738 -0.275 0.000 1.220 111 Q HN 0.911 nan 8.270 nan 0.000 0.427 112 C N 3.689 122.657 119.300 -0.552 0.000 2.594 112 C HA 0.262 4.721 4.460 -0.000 0.000 0.265 112 C C 0.503 175.226 174.990 -0.445 0.000 1.351 112 C CA -0.132 58.462 59.018 -0.707 0.000 1.744 112 C CB -0.089 26.663 27.740 -1.645 0.000 1.890 112 C HN 0.634 nan 8.230 nan 0.000 0.551 113 I N 0.091 120.488 120.570 -0.289 0.000 2.619 113 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 113 I C -0.490 175.592 176.117 -0.057 0.000 1.100 113 I CA 0.340 61.633 61.300 -0.011 0.000 1.043 113 I CB 1.761 39.861 38.000 0.167 0.000 1.239 113 I HN -0.053 nan 8.210 nan 0.000 0.420 114 S N 6.922 122.660 115.700 0.065 0.000 2.550 114 S HA 0.663 5.132 4.470 -0.000 0.000 0.274 114 S C -1.418 173.256 174.600 0.122 0.000 1.110 114 S CA -0.491 57.681 58.200 -0.046 0.000 1.013 114 S CB 0.294 63.407 63.200 -0.146 0.000 1.152 114 S HN 0.458 nan 8.310 nan 0.000 0.450 115 F N 2.458 122.389 119.950 -0.032 0.000 2.619 115 F HA 0.741 5.268 4.527 0.001 0.000 0.308 115 F C -1.063 174.755 175.800 0.030 0.000 1.097 115 F CA -1.412 56.595 58.000 0.012 0.000 0.953 115 F CB 0.516 39.539 39.000 0.039 0.000 1.287 115 F HN 0.335 nan 8.300 nan 0.000 0.446 116 I N 2.963 123.650 120.570 0.196 0.000 2.533 116 I HA 0.474 4.644 4.170 -0.000 0.000 0.284 116 I C 0.741 176.960 176.117 0.170 0.000 1.109 116 I CA 0.369 61.742 61.300 0.122 0.000 1.412 116 I CB 1.119 39.165 38.000 0.076 0.000 1.396 116 I HN 0.866 nan 8.210 nan 0.000 0.543 117 A N 6.810 129.686 122.820 0.093 0.000 2.229 117 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 117 A C -0.030 177.666 177.584 0.187 0.000 1.193 117 A CA 0.273 52.397 52.037 0.145 0.000 0.879 117 A CB -0.013 19.010 19.000 0.038 0.000 0.911 117 A HN 0.696 nan 8.150 nan 0.000 0.492 118 Y N -0.311 119.989 120.300 0.001 0.000 2.521 118 Y HA 0.528 5.078 4.550 0.001 0.000 0.332 118 Y C -1.668 174.179 175.900 -0.087 0.000 1.121 118 Y CA -1.129 56.945 58.100 -0.044 0.000 1.037 118 Y CB 1.125 39.546 38.460 -0.065 0.000 1.330 118 Y HN -0.001 nan 8.280 nan 0.000 0.452 119 K N 6.616 126.404 120.400 -1.019 0.000 2.422 119 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 119 K C -2.954 172.923 176.600 -1.205 0.000 0.933 119 K CA -2.051 53.681 56.287 -0.924 0.000 0.798 119 K CB 2.521 34.719 32.500 -0.503 0.000 1.238 119 K HN 0.357 nan 8.250 nan 0.000 0.428 120 P HA 0.038 nan 4.420 nan 0.000 0.274 120 P C -0.661 176.526 177.300 -0.188 0.000 1.246 120 P CA -0.407 62.429 63.100 -0.439 0.000 0.795 120 P CB 0.549 32.044 31.700 -0.342 0.000 1.006 121 A N 0.528 123.291 122.820 -0.095 0.000 2.540 121 A HA 0.404 4.723 4.320 -0.000 0.000 0.239 121 A C 1.387 178.914 177.584 -0.095 0.000 1.061 121 A CA 0.967 52.961 52.037 -0.072 0.000 0.758 121 A CB -1.490 17.482 19.000 -0.047 0.000 0.991 121 A HN 0.887 nan 8.150 nan 0.000 0.502 122 G N 0.576 109.273 108.800 -0.171 0.000 2.255 122 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.196 122 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.196 122 G C -0.051 174.492 174.900 -0.595 0.000 0.998 122 G CA 0.289 45.157 45.100 -0.387 0.000 0.656 122 G HN 0.886 nan 8.290 nan 0.000 0.490 123 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 123 Y CA 0.000 58.137 58.100 0.061 0.000 1.940 123 Y CB 0.000 38.559 38.460 0.165 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758