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 1gnu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFVYKEEHP FEKRRSEGEK IRKKYPDRVP VIVEKAPKAR IGDLDKKKYL DATA SEQUENCE VPSDLTVGQF YFLIRKRIHL RAEDALFFFV NNVIPPTSAT MGQLYQEHHE DATA SEQUENCE EDFFLYIAYS DESVYGL 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 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 K N 2.730 123.103 120.400 -0.045 0.000 2.379 2 K HA 0.377 4.696 4.320 -0.001 0.000 0.284 2 K C -1.311 175.261 176.600 -0.048 0.000 1.044 2 K CA 0.306 56.601 56.287 0.014 0.000 0.974 2 K CB -0.046 32.451 32.500 -0.006 0.000 0.962 2 K HN 0.423 nan 8.250 nan 0.000 0.474 3 F N 1.635 121.592 119.950 0.012 0.000 2.408 3 F HA 0.083 4.610 4.527 -0.001 0.000 0.344 3 F C 1.766 177.635 175.800 0.114 0.000 1.112 3 F CA -0.578 57.475 58.000 0.089 0.000 1.096 3 F CB 0.992 40.089 39.000 0.162 0.000 1.129 3 F HN 0.216 nan 8.300 nan 0.000 0.486 4 V N 3.340 123.399 119.914 0.242 0.000 2.392 4 V HA -0.358 3.762 4.120 -0.001 0.000 0.249 4 V C 1.918 178.179 176.094 0.280 0.000 1.059 4 V CA 1.999 64.416 62.300 0.195 0.000 1.051 4 V CB -0.920 30.994 31.823 0.152 0.000 0.658 4 V HN 0.862 nan 8.190 nan 0.000 0.455 5 Y N 1.026 121.497 120.300 0.284 0.000 2.224 5 Y HA -0.242 4.307 4.550 -0.001 0.000 0.289 5 Y C 2.442 178.514 175.900 0.286 0.000 1.146 5 Y CA 1.855 60.133 58.100 0.297 0.000 1.182 5 Y CB -0.085 38.496 38.460 0.202 0.000 0.983 5 Y HN 0.213 nan 8.280 nan 0.000 0.524 6 K N -0.197 120.401 120.400 0.331 0.000 2.155 6 K HA -0.122 4.197 4.320 -0.001 0.000 0.203 6 K C 1.908 178.568 176.600 0.099 0.000 1.052 6 K CA 1.479 57.870 56.287 0.173 0.000 0.948 6 K CB -0.094 32.469 32.500 0.105 0.000 0.728 6 K HN 0.418 nan 8.250 nan 0.000 0.448 7 E N 0.985 121.243 120.200 0.097 0.000 2.110 7 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 7 E C 1.797 178.388 176.600 -0.014 0.000 0.988 7 E CA 1.491 57.915 56.400 0.041 0.000 0.804 7 E CB 0.067 29.792 29.700 0.042 0.000 0.745 7 E HN 0.495 nan 8.360 nan 0.000 0.458 8 E N -0.019 120.151 120.200 -0.051 0.000 2.447 8 E HA -0.010 4.339 4.350 -0.001 0.000 0.195 8 E C -0.075 176.273 176.600 -0.421 0.000 1.028 8 E CA 0.206 56.477 56.400 -0.214 0.000 0.876 8 E CB 0.103 29.653 29.700 -0.250 0.000 0.885 8 E HN 0.264 nan 8.360 nan 0.000 0.500 9 H N 1.502 120.432 119.070 -0.233 0.000 2.589 9 H HA 0.375 4.930 4.556 -0.001 0.000 0.335 9 H C -2.527 172.733 175.328 -0.114 0.000 1.019 9 H CA -2.335 53.568 56.048 -0.243 0.000 1.213 9 H CB 1.441 30.906 29.762 -0.495 0.000 1.472 9 H HN 0.046 nan 8.280 nan 0.000 0.508 10 P HA -0.053 nan 4.420 nan 0.000 0.269 10 P C 0.707 178.075 177.300 0.113 0.000 1.209 10 P CA -0.199 62.950 63.100 0.081 0.000 0.776 10 P CB 0.691 32.431 31.700 0.065 0.000 0.876 11 F N 2.742 122.717 119.950 0.042 0.000 2.087 11 F HA -0.293 4.234 4.527 0.001 0.000 0.299 11 F C 2.150 177.998 175.800 0.081 0.000 1.100 11 F CA 2.209 60.244 58.000 0.059 0.000 1.226 11 F CB -0.263 38.758 39.000 0.036 0.000 0.983 11 F HN 0.379 nan 8.300 nan 0.000 0.479 12 E N 0.209 120.477 120.200 0.113 0.000 2.153 12 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 12 E C 2.077 178.647 176.600 -0.050 0.000 0.988 12 E CA 1.401 57.820 56.400 0.032 0.000 0.811 12 E CB -0.176 29.613 29.700 0.148 0.000 0.746 12 E HN 0.299 nan 8.360 nan 0.000 0.466 13 K N 0.175 120.568 120.400 -0.011 0.000 2.103 13 K HA 0.019 4.338 4.320 -0.001 0.000 0.204 13 K C 2.055 178.664 176.600 0.015 0.000 1.052 13 K CA 1.131 57.428 56.287 0.017 0.000 0.945 13 K CB 0.059 32.587 32.500 0.046 0.000 0.722 13 K HN 0.034 nan 8.250 nan 0.000 0.443 14 R N -0.370 120.108 120.500 -0.036 0.000 2.075 14 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 14 R C 2.460 178.820 176.300 0.100 0.000 1.126 14 R CA 1.544 57.673 56.100 0.049 0.000 0.963 14 R CB -0.283 30.013 30.300 -0.007 0.000 0.858 14 R HN 0.141 nan 8.270 nan 0.000 0.435 15 R N 0.457 120.820 120.500 -0.230 0.000 2.083 15 R HA -0.146 4.193 4.340 -0.001 0.000 0.237 15 R C 2.446 178.782 176.300 0.060 0.000 1.137 15 R CA 1.937 57.944 56.100 -0.155 0.000 0.951 15 R CB -0.318 29.707 30.300 -0.459 0.000 0.851 15 R HN 0.123 nan 8.270 nan 0.000 0.434 16 S N 0.146 115.861 115.700 0.025 0.000 2.383 16 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 16 S C 1.869 176.510 174.600 0.068 0.000 1.030 16 S CA 1.794 60.026 58.200 0.053 0.000 1.002 16 S CB -0.224 63.000 63.200 0.040 0.000 0.829 16 S HN 0.538 nan 8.310 nan 0.000 0.467 17 E N -0.089 120.182 120.200 0.118 0.000 2.072 17 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 17 E C 2.172 178.809 176.600 0.062 0.000 0.985 17 E CA 1.045 57.529 56.400 0.140 0.000 0.801 17 E CB -0.774 29.080 29.700 0.258 0.000 0.750 17 E HN 0.632 nan 8.360 nan 0.000 0.452 18 G N 0.793 109.638 108.800 0.075 0.000 2.418 18 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 18 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 18 G C 1.371 176.204 174.900 -0.113 0.000 1.158 18 G CA 0.776 45.765 45.100 -0.185 0.000 0.771 18 G HN 0.290 nan 8.290 nan 0.000 0.545 19 E N 0.056 120.247 120.200 -0.014 0.000 2.085 19 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 19 E C 2.381 178.863 176.600 -0.196 0.000 0.994 19 E CA 1.068 57.353 56.400 -0.192 0.000 0.801 19 E CB -0.105 29.543 29.700 -0.087 0.000 0.743 19 E HN 0.473 nan 8.360 nan 0.000 0.453 20 K N 1.055 121.383 120.400 -0.119 0.000 2.057 20 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 20 K C 2.072 178.563 176.600 -0.182 0.000 1.049 20 K CA 1.044 57.252 56.287 -0.131 0.000 0.931 20 K CB -0.068 32.389 32.500 -0.071 0.000 0.714 20 K HN 0.090 nan 8.250 nan 0.000 0.440 21 I N 0.846 121.329 120.570 -0.146 0.000 2.252 21 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 21 I C 2.461 178.482 176.117 -0.160 0.000 1.102 21 I CA 0.784 62.025 61.300 -0.099 0.000 1.385 21 I CB -0.153 37.791 38.000 -0.093 0.000 1.064 21 I HN 0.124 nan 8.210 nan 0.000 0.414 22 R N 1.283 121.641 120.500 -0.237 0.000 2.115 22 R HA -0.136 4.204 4.340 -0.001 0.000 0.226 22 R C 2.149 178.295 176.300 -0.256 0.000 1.100 22 R CA 1.077 57.013 56.100 -0.274 0.000 0.980 22 R CB -0.494 29.591 30.300 -0.357 0.000 0.875 22 R HN 0.499 nan 8.270 nan 0.000 0.445 23 K N 0.835 121.076 120.400 -0.264 0.000 2.076 23 K HA -0.101 4.218 4.320 -0.001 0.000 0.204 23 K C 2.017 178.455 176.600 -0.269 0.000 1.051 23 K CA 1.324 57.467 56.287 -0.239 0.000 0.949 23 K CB -0.051 32.322 32.500 -0.213 0.000 0.726 23 K HN -0.079 nan 8.250 nan 0.000 0.443 24 K N -0.497 119.668 120.400 -0.392 0.000 2.103 24 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 24 K C -0.238 175.965 176.600 -0.661 0.000 1.052 24 K CA 0.891 56.794 56.287 -0.639 0.000 0.945 24 K CB 0.210 32.096 32.500 -1.023 0.000 0.722 24 K HN 0.210 nan 8.250 nan 0.000 0.443 25 Y N 0.119 120.343 120.300 -0.127 0.000 2.511 25 Y HA 0.276 4.827 4.550 0.003 0.000 0.356 25 Y C -2.167 173.639 175.900 -0.157 0.000 1.002 25 Y CA -2.675 55.350 58.100 -0.125 0.000 1.127 25 Y CB 1.240 39.627 38.460 -0.123 0.000 1.137 25 Y HN 0.089 nan 8.280 nan 0.000 0.652 26 P HA -0.128 nan 4.420 nan 0.000 0.226 26 P C 0.313 177.553 177.300 -0.100 0.000 1.146 26 P CA 1.428 64.466 63.100 -0.104 0.000 0.773 26 P CB 0.578 32.220 31.700 -0.097 0.000 0.772 27 D N -0.821 119.544 120.400 -0.059 0.000 2.368 27 D HA 0.107 4.747 4.640 -0.001 0.000 0.218 27 D C 0.650 176.890 176.300 -0.099 0.000 1.112 27 D CA 0.147 54.102 54.000 -0.074 0.000 0.834 27 D CB 0.510 41.283 40.800 -0.046 0.000 0.953 27 D HN 0.145 nan 8.370 nan 0.000 0.505 28 R N 0.213 120.642 120.500 -0.118 0.000 2.732 28 R HA 0.579 4.918 4.340 -0.001 0.000 0.278 28 R C -0.583 175.550 176.300 -0.279 0.000 0.976 28 R CA -0.829 55.174 56.100 -0.162 0.000 0.963 28 R CB 2.580 32.803 30.300 -0.130 0.000 1.150 28 R HN -0.221 nan 8.270 nan 0.000 0.478 29 V N 4.135 123.871 119.914 -0.298 0.000 2.487 29 V HA 0.338 4.457 4.120 -0.001 0.000 0.298 29 V C -2.187 173.740 176.094 -0.277 0.000 1.028 29 V CA -1.929 60.114 62.300 -0.427 0.000 0.860 29 V CB 2.251 33.891 31.823 -0.305 0.000 0.991 29 V HN 0.627 nan 8.190 nan 0.000 0.427 30 P HA 0.394 nan 4.420 nan 0.000 0.293 30 P C -1.067 176.209 177.300 -0.040 0.000 1.300 30 P CA -0.216 62.766 63.100 -0.198 0.000 0.792 30 P CB 1.720 33.111 31.700 -0.516 0.000 0.925 31 V N 5.057 124.986 119.914 0.025 0.000 2.735 31 V HA 0.427 4.547 4.120 -0.001 0.000 0.310 31 V C 0.156 176.243 176.094 -0.012 0.000 1.061 31 V CA -0.761 61.526 62.300 -0.021 0.000 0.913 31 V CB 2.388 34.137 31.823 -0.123 0.000 1.005 31 V HN 0.384 nan 8.190 nan 0.000 0.428 32 I N 4.132 124.556 120.570 -0.243 0.000 2.362 32 I HA 0.503 4.672 4.170 -0.001 0.000 0.289 32 I C -0.320 175.807 176.117 0.017 0.000 0.994 32 I CA -0.569 60.569 61.300 -0.271 0.000 1.158 32 I CB 1.671 39.219 38.000 -0.753 0.000 1.315 32 I HN 0.272 nan 8.210 nan 0.000 0.451 33 V N 6.746 126.789 119.914 0.216 0.000 2.448 33 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 33 V C -0.076 176.256 176.094 0.397 0.000 1.025 33 V CA -0.607 61.876 62.300 0.305 0.000 0.859 33 V CB 2.115 34.049 31.823 0.185 0.000 0.988 33 V HN 0.707 nan 8.190 nan 0.000 0.431 34 E N 2.459 122.905 120.200 0.410 0.000 2.367 34 E HA 0.432 4.781 4.350 -0.001 0.000 0.273 34 E C -1.143 175.365 176.600 -0.154 0.000 0.903 34 E CA -1.060 55.436 56.400 0.160 0.000 0.764 34 E CB 3.105 32.813 29.700 0.013 0.000 1.252 34 E HN 0.534 nan 8.360 nan 0.000 0.446 35 K N 1.161 121.315 120.400 -0.411 0.000 2.276 35 K HA 0.423 4.743 4.320 -0.001 0.000 0.283 35 K C -0.495 175.832 176.600 -0.455 0.000 1.044 35 K CA -0.290 55.471 56.287 -0.876 0.000 0.944 35 K CB 0.911 32.984 32.500 -0.711 0.000 1.012 35 K HN 0.601 nan 8.250 nan 0.000 0.472 36 A N 5.981 128.571 122.820 -0.382 0.000 2.567 36 A HA 0.103 4.423 4.320 -0.001 0.000 0.240 36 A C -1.797 175.671 177.584 -0.193 0.000 1.053 36 A CA -0.987 50.902 52.037 -0.247 0.000 0.755 36 A CB -0.107 18.792 19.000 -0.168 0.000 0.978 36 A HN 0.697 nan 8.150 nan 0.000 0.507 37 P HA -0.146 nan 4.420 nan 0.000 0.216 37 P C 0.885 178.139 177.300 -0.077 0.000 1.150 37 P CA 1.524 64.557 63.100 -0.112 0.000 0.837 37 P CB 0.128 31.771 31.700 -0.096 0.000 0.786 38 K N -0.879 119.480 120.400 -0.068 0.000 2.418 38 K HA 0.210 4.530 4.320 -0.001 0.000 0.195 38 K C 0.855 177.445 176.600 -0.017 0.000 1.035 38 K CA -0.097 56.168 56.287 -0.037 0.000 1.003 38 K CB -0.099 32.382 32.500 -0.032 0.000 0.793 38 K HN 0.056 nan 8.250 nan 0.000 0.494 39 A N 1.890 124.693 122.820 -0.028 0.000 2.520 39 A HA 0.062 4.381 4.320 -0.001 0.000 0.245 39 A C 0.331 177.927 177.584 0.019 0.000 1.072 39 A CA -0.065 51.977 52.037 0.009 0.000 0.761 39 A CB 0.251 19.246 19.000 -0.008 0.000 1.004 39 A HN 0.106 nan 8.150 nan 0.000 0.499 40 R N 2.018 122.544 120.500 0.045 0.000 3.541 40 R HA 0.238 4.577 4.340 -0.001 0.000 0.277 40 R C 0.127 176.462 176.300 0.058 0.000 1.539 40 R CA 0.088 56.214 56.100 0.042 0.000 1.338 40 R CB -1.483 28.841 30.300 0.041 0.000 1.343 40 R HN 0.828 nan 8.270 nan 0.000 0.623 41 I N -4.945 115.671 120.570 0.077 0.000 3.436 41 I HA 0.690 4.859 4.170 -0.001 0.000 0.300 41 I C 0.560 176.745 176.117 0.114 0.000 1.131 41 I CA -1.679 59.681 61.300 0.101 0.000 1.001 41 I CB 1.018 39.104 38.000 0.144 0.000 1.305 41 I HN -0.015 nan 8.210 nan 0.000 0.494 42 G N 1.194 110.062 108.800 0.115 0.000 2.391 42 G HA2 0.120 4.080 3.960 -0.001 0.000 0.234 42 G HA3 0.120 4.080 3.960 -0.001 0.000 0.234 42 G C -0.730 174.269 174.900 0.165 0.000 1.284 42 G CA 0.118 45.274 45.100 0.094 0.000 0.873 42 G HN 0.720 nan 8.290 nan 0.000 0.549 43 D N 0.355 120.821 120.400 0.110 0.000 2.340 43 D HA 0.350 4.990 4.640 -0.001 0.000 0.251 43 D C 0.120 176.504 176.300 0.140 0.000 1.080 43 D CA -0.482 53.606 54.000 0.147 0.000 0.971 43 D CB 1.360 42.208 40.800 0.079 0.000 1.137 43 D HN 0.112 nan 8.370 nan 0.000 0.475 44 L N 1.943 123.286 121.223 0.200 0.000 2.312 44 L HA 0.154 4.493 4.340 -0.001 0.000 0.281 44 L C 1.286 178.220 176.870 0.106 0.000 1.070 44 L CA -0.417 54.516 54.840 0.155 0.000 0.805 44 L CB 1.550 43.759 42.059 0.249 0.000 1.174 44 L HN 0.562 nan 8.230 nan 0.000 0.434 45 D N 3.068 123.507 120.400 0.064 0.000 2.081 45 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 45 D C 0.624 176.952 176.300 0.047 0.000 0.986 45 D CA 1.095 55.119 54.000 0.040 0.000 0.837 45 D CB 0.202 41.006 40.800 0.007 0.000 0.985 45 D HN 0.332 nan 8.370 nan 0.000 0.448 46 K N -0.291 120.135 120.400 0.044 0.000 2.206 46 K HA 0.191 4.510 4.320 -0.001 0.000 0.264 46 K C 0.527 177.153 176.600 0.042 0.000 0.967 46 K CA -0.750 55.502 56.287 -0.058 0.000 0.844 46 K CB 1.491 33.851 32.500 -0.234 0.000 1.099 46 K HN 0.203 nan 8.250 nan 0.000 0.441 47 K N 3.116 123.540 120.400 0.040 0.000 2.334 47 K HA 0.073 4.392 4.320 -0.001 0.000 0.195 47 K C 0.100 176.767 176.600 0.110 0.000 1.045 47 K CA 0.185 56.575 56.287 0.172 0.000 1.004 47 K CB 0.307 32.904 32.500 0.162 0.000 0.837 47 K HN 0.309 nan 8.250 nan 0.000 0.510 48 K N 0.850 121.169 120.400 -0.135 0.000 2.235 48 K HA 0.201 4.521 4.320 -0.001 0.000 0.266 48 K C -1.714 174.726 176.600 -0.266 0.000 0.980 48 K CA -0.756 55.454 56.287 -0.130 0.000 0.849 48 K CB 0.724 33.132 32.500 -0.154 0.000 1.098 48 K HN -0.050 nan 8.250 nan 0.000 0.445 49 Y N 3.094 123.399 120.300 0.008 0.000 2.425 49 Y HA 0.386 4.937 4.550 0.001 0.000 0.344 49 Y C -0.792 175.084 175.900 -0.041 0.000 0.969 49 Y CA -1.176 56.938 58.100 0.023 0.000 1.052 49 Y CB 1.630 40.160 38.460 0.118 0.000 1.215 49 Y HN 0.398 nan 8.280 nan 0.000 0.451 50 L N 5.264 126.524 121.223 0.061 0.000 2.313 50 L HA 0.646 4.986 4.340 -0.001 0.000 0.273 50 L C -0.623 176.219 176.870 -0.047 0.000 1.028 50 L CA -0.714 54.102 54.840 -0.040 0.000 0.871 50 L CB 0.344 42.347 42.059 -0.093 0.000 1.242 50 L HN 0.488 nan 8.230 nan 0.000 0.434 51 V N 3.185 123.045 119.914 -0.091 0.000 2.850 51 V HA 0.792 4.912 4.120 -0.001 0.000 0.315 51 V C -2.513 173.510 176.094 -0.119 0.000 1.064 51 V CA -2.557 59.686 62.300 -0.094 0.000 0.979 51 V CB 1.279 32.989 31.823 -0.187 0.000 1.039 51 V HN 0.573 nan 8.190 nan 0.000 0.452 52 P HA 0.250 nan 4.420 nan 0.000 0.267 52 P C 0.713 177.960 177.300 -0.089 0.000 1.205 52 P CA 0.242 63.295 63.100 -0.077 0.000 0.765 52 P CB 0.986 32.661 31.700 -0.042 0.000 0.828 53 S N 1.863 117.507 115.700 -0.094 0.000 2.419 53 S HA -0.167 4.302 4.470 -0.001 0.000 0.235 53 S C 1.210 175.781 174.600 -0.048 0.000 1.019 53 S CA 1.758 59.905 58.200 -0.088 0.000 0.982 53 S CB -0.641 62.505 63.200 -0.090 0.000 0.789 53 S HN 0.673 nan 8.310 nan 0.000 0.490 54 D N 0.356 120.735 120.400 -0.035 0.000 2.339 54 D HA 0.079 4.719 4.640 -0.001 0.000 0.217 54 D C 0.433 176.731 176.300 -0.003 0.000 1.050 54 D CA -0.246 53.745 54.000 -0.015 0.000 0.856 54 D CB -0.487 40.306 40.800 -0.012 0.000 0.922 54 D HN 0.234 nan 8.370 nan 0.000 0.518 55 L N 2.320 123.537 121.223 -0.009 0.000 2.490 55 L HA 0.177 4.516 4.340 -0.001 0.000 0.274 55 L C 0.586 177.476 176.870 0.033 0.000 1.201 55 L CA 0.196 55.046 54.840 0.016 0.000 0.869 55 L CB 0.685 42.750 42.059 0.010 0.000 1.123 55 L HN 0.132 nan 8.230 nan 0.000 0.484 56 T N 1.330 115.925 114.554 0.068 0.000 2.899 56 T HA 0.260 4.609 4.350 -0.001 0.000 0.284 56 T C 1.308 176.102 174.700 0.155 0.000 1.004 56 T CA -0.484 61.671 62.100 0.092 0.000 1.043 56 T CB 1.172 70.092 68.868 0.087 0.000 1.013 56 T HN 0.370 nan 8.240 nan 0.000 0.518 57 V N 2.851 122.869 119.914 0.172 0.000 2.332 57 V HA -0.044 4.076 4.120 -0.001 0.000 0.248 57 V C 2.865 179.176 176.094 0.362 0.000 1.055 57 V CA 2.461 64.916 62.300 0.260 0.000 1.038 57 V CB -1.471 30.495 31.823 0.238 0.000 0.651 57 V HN 1.127 nan 8.190 nan 0.000 0.450 58 G N -1.200 107.778 108.800 0.296 0.000 2.440 58 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 58 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 58 G C 1.487 176.549 174.900 0.270 0.000 1.154 58 G CA 0.867 46.136 45.100 0.283 0.000 0.767 58 G HN 0.550 nan 8.290 nan 0.000 0.552 59 Q N -1.004 118.929 119.800 0.221 0.000 2.084 59 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 59 Q C 2.257 178.453 176.000 0.328 0.000 0.978 59 Q CA 1.129 57.063 55.803 0.219 0.000 0.844 59 Q CB -0.256 28.572 28.738 0.150 0.000 0.898 59 Q HN 0.481 nan 8.270 nan 0.000 0.426 60 F N -0.031 120.018 119.950 0.165 0.000 2.146 60 F HA -0.215 4.310 4.527 -0.004 0.000 0.298 60 F C 1.727 177.664 175.800 0.228 0.000 1.096 60 F CA 1.056 59.136 58.000 0.132 0.000 1.275 60 F CB -0.359 38.675 39.000 0.056 0.000 1.008 60 F HN 0.032 nan 8.300 nan 0.000 0.480 61 Y N -0.790 119.654 120.300 0.240 0.000 2.114 61 Y HA -0.324 4.226 4.550 -0.001 0.000 0.282 61 Y C 2.462 178.299 175.900 -0.104 0.000 1.165 61 Y CA 2.296 60.335 58.100 -0.103 0.000 1.148 61 Y CB -1.256 37.056 38.460 -0.247 0.000 0.972 61 Y HN 0.207 nan 8.280 nan 0.000 0.504 62 F N -0.354 119.636 119.950 0.067 0.000 2.134 62 F HA -0.214 4.312 4.527 -0.003 0.000 0.299 62 F C 1.960 177.735 175.800 -0.042 0.000 1.097 62 F CA 1.386 59.383 58.000 -0.005 0.000 1.264 62 F CB -0.506 38.501 39.000 0.012 0.000 1.001 62 F HN -0.068 nan 8.300 nan 0.000 0.479 63 L N -0.237 121.013 121.223 0.046 0.000 2.017 63 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 63 L C 2.425 179.146 176.870 -0.247 0.000 1.073 63 L CA 0.842 55.629 54.840 -0.088 0.000 0.745 63 L CB -0.754 41.294 42.059 -0.018 0.000 0.894 63 L HN 0.151 nan 8.230 nan 0.000 0.432 64 I N -0.362 119.986 120.570 -0.371 0.000 2.315 64 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 64 I C 2.675 178.611 176.117 -0.302 0.000 1.117 64 I CA 1.294 62.358 61.300 -0.395 0.000 1.404 64 I CB -1.062 36.657 38.000 -0.469 0.000 1.071 64 I HN 0.297 nan 8.210 nan 0.000 0.419 65 R N 1.100 121.437 120.500 -0.272 0.000 2.091 65 R HA -0.231 4.109 4.340 -0.001 0.000 0.238 65 R C 2.298 178.449 176.300 -0.248 0.000 1.136 65 R CA 1.862 57.808 56.100 -0.256 0.000 0.959 65 R CB -0.103 30.047 30.300 -0.251 0.000 0.856 65 R HN 0.197 nan 8.270 nan 0.000 0.437 66 K N 0.103 120.306 120.400 -0.328 0.000 2.148 66 K HA -0.098 4.221 4.320 -0.001 0.000 0.204 66 K C 1.983 178.517 176.600 -0.109 0.000 1.050 66 K CA 1.110 57.238 56.287 -0.265 0.000 0.942 66 K CB 0.132 32.371 32.500 -0.434 0.000 0.724 66 K HN 0.117 nan 8.250 nan 0.000 0.446 67 R N 0.508 120.919 120.500 -0.147 0.000 2.115 67 R HA -0.032 4.307 4.340 -0.001 0.000 0.230 67 R C 2.031 178.157 176.300 -0.289 0.000 1.111 67 R CA 1.524 57.542 56.100 -0.137 0.000 0.976 67 R CB -0.289 29.952 30.300 -0.098 0.000 0.870 67 R HN 0.420 nan 8.270 nan 0.000 0.445 68 I N -2.681 117.724 120.570 -0.274 0.000 3.861 68 I HA 0.154 4.324 4.170 -0.001 0.000 0.329 68 I C -0.752 175.232 176.117 -0.222 0.000 1.321 68 I CA -0.112 60.999 61.300 -0.316 0.000 1.126 68 I CB -0.488 37.404 38.000 -0.180 0.000 1.018 68 I HN 0.241 nan 8.210 nan 0.000 0.407 69 H N 0.736 119.754 119.070 -0.088 0.000 2.819 69 H HA -0.061 4.493 4.556 -0.002 0.000 0.315 69 H C -0.604 174.677 175.328 -0.078 0.000 1.242 69 H CA -0.109 55.892 56.048 -0.079 0.000 1.157 69 H CB -1.660 28.075 29.762 -0.045 0.000 1.451 69 H HN 0.447 nan 8.280 nan 0.000 0.430 70 L N 0.811 122.030 121.223 -0.007 0.000 2.346 70 L HA 0.542 4.881 4.340 -0.001 0.000 0.274 70 L C 0.737 177.554 176.870 -0.088 0.000 1.007 70 L CA -0.770 54.040 54.840 -0.050 0.000 0.818 70 L CB 1.944 43.955 42.059 -0.080 0.000 1.284 70 L HN 0.191 nan 8.230 nan 0.000 0.424 71 R N 0.853 121.310 120.500 -0.073 0.000 2.606 71 R HA 0.509 4.849 4.340 -0.001 0.000 0.249 71 R C 0.995 177.242 176.300 -0.088 0.000 1.127 71 R CA -0.259 55.797 56.100 -0.074 0.000 1.133 71 R CB 0.780 31.052 30.300 -0.046 0.000 1.243 71 R HN 0.764 nan 8.270 nan 0.000 0.558 72 A N 1.288 124.069 122.820 -0.065 0.000 1.986 72 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 72 A C 1.644 179.171 177.584 -0.095 0.000 1.171 72 A CA 1.937 53.926 52.037 -0.078 0.000 0.640 72 A CB -0.570 18.405 19.000 -0.041 0.000 0.811 72 A HN 0.815 nan 8.150 nan 0.000 0.451 73 E N 0.329 120.487 120.200 -0.070 0.000 2.511 73 E HA -0.037 4.312 4.350 -0.001 0.000 0.196 73 E C -0.883 175.676 176.600 -0.068 0.000 1.066 73 E CA 0.258 56.621 56.400 -0.061 0.000 0.871 73 E CB -0.249 29.429 29.700 -0.038 0.000 0.863 73 E HN 0.519 nan 8.360 nan 0.000 0.520 74 D N 1.428 121.774 120.400 -0.091 0.000 2.168 74 D HA 0.386 5.025 4.640 -0.001 0.000 0.246 74 D C -0.540 175.669 176.300 -0.152 0.000 1.050 74 D CA -0.430 53.518 54.000 -0.086 0.000 0.857 74 D CB 1.841 42.601 40.800 -0.066 0.000 1.169 74 D HN 0.155 nan 8.370 nan 0.000 0.453 75 A N 2.028 124.773 122.820 -0.125 0.000 2.477 75 A HA 0.400 4.720 4.320 -0.001 0.000 0.246 75 A C -0.453 176.941 177.584 -0.318 0.000 1.078 75 A CA 0.062 51.949 52.037 -0.250 0.000 0.770 75 A CB 0.120 19.118 19.000 -0.004 0.000 1.011 75 A HN 0.417 nan 8.150 nan 0.000 0.494 76 L N 2.903 123.703 121.223 -0.704 0.000 2.588 76 L HA 0.745 5.085 4.340 -0.001 0.000 0.263 76 L C -1.914 174.504 176.870 -0.754 0.000 0.935 76 L CA -0.195 54.366 54.840 -0.464 0.000 0.891 76 L CB 1.334 43.225 42.059 -0.280 0.000 1.318 76 L HN 0.558 nan 8.230 nan 0.000 0.409 77 F N 4.870 124.931 119.950 0.186 0.000 2.547 77 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 77 F C -0.599 175.402 175.800 0.334 0.000 1.121 77 F CA -0.570 57.533 58.000 0.171 0.000 0.911 77 F CB 1.772 40.809 39.000 0.062 0.000 1.179 77 F HN 0.145 nan 8.300 nan 0.000 0.443 78 F N 2.767 122.876 119.950 0.266 0.000 2.394 78 F HA 0.515 5.041 4.527 -0.002 0.000 0.340 78 F C -0.542 175.201 175.800 -0.094 0.000 1.105 78 F CA -1.614 56.435 58.000 0.082 0.000 1.124 78 F CB 0.764 39.649 39.000 -0.192 0.000 1.145 78 F HN 0.177 nan 8.300 nan 0.000 0.505 79 F N 1.796 121.962 119.950 0.359 0.000 2.518 79 F HA 0.580 5.107 4.527 -0.001 0.000 0.323 79 F C -0.611 175.276 175.800 0.145 0.000 1.129 79 F CA -1.000 57.130 58.000 0.217 0.000 0.920 79 F CB 1.934 41.044 39.000 0.183 0.000 1.160 79 F HN -0.022 nan 8.300 nan 0.000 0.440 80 V N 3.995 124.028 119.914 0.198 0.000 2.409 80 V HA 0.302 4.421 4.120 -0.001 0.000 0.290 80 V C -0.317 175.714 176.094 -0.105 0.000 1.017 80 V CA -1.227 61.097 62.300 0.040 0.000 0.841 80 V CB 1.276 33.056 31.823 -0.073 0.000 1.003 80 V HN 0.825 nan 8.190 nan 0.000 0.426 81 N N 4.704 123.404 118.700 -0.000 0.000 2.725 81 N HA -0.203 4.537 4.740 -0.001 0.000 0.251 81 N C 0.679 176.217 175.510 0.047 0.000 1.031 81 N CA 1.036 54.082 53.050 -0.006 0.000 0.720 81 N CB -0.856 37.585 38.487 -0.076 0.000 0.930 81 N HN 0.877 nan 8.380 nan 0.000 0.543 82 N N -2.785 116.011 118.700 0.160 0.000 2.713 82 N HA -0.190 4.550 4.740 -0.001 0.000 0.251 82 N C -0.711 174.978 175.510 0.298 0.000 1.117 82 N CA 1.173 54.379 53.050 0.260 0.000 0.770 82 N CB -0.971 37.597 38.487 0.135 0.000 1.137 82 N HN 0.322 nan 8.380 nan 0.000 0.566 83 V N 1.378 121.395 119.914 0.171 0.000 2.513 83 V HA 0.455 4.574 4.120 -0.001 0.000 0.299 83 V C 0.844 176.949 176.094 0.018 0.000 1.035 83 V CA -0.675 61.677 62.300 0.088 0.000 0.889 83 V CB 2.082 33.912 31.823 0.011 0.000 0.988 83 V HN 0.037 nan 8.190 nan 0.000 0.440 84 I N 7.573 128.104 120.570 -0.066 0.000 2.312 84 I HA 0.318 4.487 4.170 -0.001 0.000 0.291 84 I C -1.849 174.289 176.117 0.035 0.000 1.031 84 I CA -1.480 59.739 61.300 -0.135 0.000 1.293 84 I CB 1.552 39.407 38.000 -0.242 0.000 1.403 84 I HN 0.484 nan 8.210 nan 0.000 0.484 85 P HA 0.321 nan 4.420 nan 0.000 0.277 85 P C -2.632 174.771 177.300 0.172 0.000 1.240 85 P CA -1.541 61.644 63.100 0.141 0.000 0.798 85 P CB 0.139 31.935 31.700 0.160 0.000 0.979 86 P HA 0.040 nan 4.420 nan 0.000 0.275 86 P C 1.088 178.487 177.300 0.166 0.000 1.228 86 P CA -0.014 63.165 63.100 0.132 0.000 0.786 86 P CB 0.211 31.968 31.700 0.094 0.000 0.927 87 T N -2.204 112.445 114.554 0.158 0.000 2.962 87 T HA -0.125 4.225 4.350 -0.001 0.000 0.270 87 T C 1.496 176.275 174.700 0.131 0.000 1.088 87 T CA 1.406 63.614 62.100 0.180 0.000 1.127 87 T CB -0.995 67.941 68.868 0.113 0.000 0.883 87 T HN 0.464 nan 8.240 nan 0.000 0.493 88 S N 1.150 116.907 115.700 0.094 0.000 2.527 88 S HA 0.510 4.980 4.470 -0.001 0.000 0.222 88 S C 1.097 175.740 174.600 0.072 0.000 0.985 88 S CA -0.155 58.087 58.200 0.071 0.000 0.921 88 S CB -0.431 62.799 63.200 0.051 0.000 0.772 88 S HN 0.811 nan 8.310 nan 0.000 0.529 89 A N 2.632 125.506 122.820 0.090 0.000 2.407 89 A HA 0.534 4.853 4.320 -0.001 0.000 0.248 89 A C 0.787 178.417 177.584 0.077 0.000 1.082 89 A CA -0.154 51.933 52.037 0.083 0.000 0.785 89 A CB -0.002 19.059 19.000 0.102 0.000 1.020 89 A HN 0.522 nan 8.150 nan 0.000 0.489 90 T N 0.037 114.626 114.554 0.059 0.000 2.899 90 T HA 0.394 4.743 4.350 -0.001 0.000 0.284 90 T C 1.152 175.873 174.700 0.035 0.000 1.004 90 T CA -0.704 61.422 62.100 0.042 0.000 1.043 90 T CB 0.631 69.515 68.868 0.026 0.000 1.013 90 T HN 0.421 nan 8.240 nan 0.000 0.518 91 M N 1.281 120.879 119.600 -0.003 0.000 2.296 91 M HA 0.088 4.568 4.480 -0.001 0.000 0.265 91 M C 2.498 178.808 176.300 0.017 0.000 1.064 91 M CA 1.366 56.643 55.300 -0.037 0.000 1.109 91 M CB -1.804 30.703 32.600 -0.156 0.000 1.396 91 M HN 0.976 nan 8.290 nan 0.000 0.430 92 G N -0.141 108.664 108.800 0.008 0.000 2.408 92 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 92 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 92 G C 1.513 176.474 174.900 0.102 0.000 1.150 92 G CA 0.367 45.487 45.100 0.033 0.000 0.776 92 G HN 0.481 nan 8.290 nan 0.000 0.542 93 Q N -0.667 119.178 119.800 0.075 0.000 2.079 93 Q HA 0.013 4.353 4.340 -0.001 0.000 0.200 93 Q C 2.440 178.496 176.000 0.094 0.000 0.974 93 Q CA 0.882 56.730 55.803 0.075 0.000 0.840 93 Q CB -0.264 28.508 28.738 0.056 0.000 0.898 93 Q HN 0.384 nan 8.270 nan 0.000 0.430 94 L N -0.217 121.075 121.223 0.115 0.000 2.046 94 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 94 L C 2.127 179.100 176.870 0.171 0.000 1.077 94 L CA 1.786 56.719 54.840 0.155 0.000 0.747 94 L CB -0.747 41.394 42.059 0.138 0.000 0.896 94 L HN 0.229 nan 8.230 nan 0.000 0.432 95 Y N 0.055 120.393 120.300 0.063 0.000 2.128 95 Y HA -0.300 4.250 4.550 0.001 0.000 0.284 95 Y C 2.586 178.591 175.900 0.176 0.000 1.154 95 Y CA 2.189 60.350 58.100 0.101 0.000 1.149 95 Y CB -0.182 38.293 38.460 0.025 0.000 0.976 95 Y HN 0.356 nan 8.280 nan 0.000 0.505 96 Q N -0.292 119.665 119.800 0.262 0.000 2.124 96 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 96 Q C 2.198 178.229 176.000 0.052 0.000 0.977 96 Q CA 1.835 57.761 55.803 0.205 0.000 0.850 96 Q CB -0.210 28.621 28.738 0.155 0.000 0.901 96 Q HN 0.661 nan 8.270 nan 0.000 0.429 97 E N -0.408 119.743 120.200 -0.082 0.000 2.158 97 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 97 E C 0.887 177.203 176.600 -0.473 0.000 0.982 97 E CA 0.765 56.976 56.400 -0.315 0.000 0.823 97 E CB 0.340 29.759 29.700 -0.469 0.000 0.766 97 E HN 0.383 nan 8.360 nan 0.000 0.468 98 H N -1.124 117.888 119.070 -0.096 0.000 3.230 98 H HA 0.084 4.639 4.556 -0.001 0.000 0.259 98 H C -0.470 174.748 175.328 -0.183 0.000 1.195 98 H CA 0.084 56.060 56.048 -0.121 0.000 1.112 98 H CB -0.095 29.655 29.762 -0.020 0.000 1.638 98 H HN 0.314 nan 8.280 nan 0.000 0.624 99 H N 0.225 119.167 119.070 -0.214 0.000 2.871 99 H HA 0.222 4.778 4.556 -0.000 0.000 0.355 99 H C 0.173 175.433 175.328 -0.113 0.000 1.092 99 H CA 0.031 55.893 56.048 -0.311 0.000 1.420 99 H CB 1.027 30.262 29.762 -0.879 0.000 1.400 99 H HN 0.083 nan 8.280 nan 0.000 0.604 100 E N 1.275 121.545 120.200 0.117 0.000 2.359 100 E HA 0.020 4.370 4.350 -0.001 0.000 0.255 100 E C 0.697 177.357 176.600 0.100 0.000 1.191 100 E CA -0.746 55.709 56.400 0.092 0.000 0.952 100 E CB 0.575 30.387 29.700 0.186 0.000 1.152 100 E HN 0.743 nan 8.360 nan 0.000 0.496 101 E N 1.065 121.295 120.200 0.051 0.000 2.511 101 E HA -0.100 4.250 4.350 -0.001 0.000 0.196 101 E C 0.568 177.095 176.600 -0.121 0.000 1.066 101 E CA 0.417 56.771 56.400 -0.076 0.000 0.871 101 E CB -0.124 29.600 29.700 0.040 0.000 0.863 101 E HN 0.417 nan 8.360 nan 0.000 0.520 102 D N -0.773 119.672 120.400 0.074 0.000 2.328 102 D HA -0.112 4.528 4.640 -0.001 0.000 0.226 102 D C 0.143 176.554 176.300 0.186 0.000 1.066 102 D CA -0.428 53.549 54.000 -0.039 0.000 0.861 102 D CB -0.517 40.285 40.800 0.004 0.000 0.912 102 D HN -0.073 nan 8.370 nan 0.000 0.521 103 F N -1.698 118.382 119.950 0.217 0.000 3.006 103 F HA -0.214 4.313 4.527 -0.001 0.000 0.289 103 F C -0.220 175.601 175.800 0.035 0.000 0.772 103 F CA 0.037 58.088 58.000 0.085 0.000 1.162 103 F CB -2.600 36.387 39.000 -0.022 0.000 1.382 103 F HN -0.031 nan 8.300 nan 0.000 0.406 104 F N 0.051 120.138 119.950 0.228 0.000 2.470 104 F HA 0.651 5.176 4.527 -0.003 0.000 0.329 104 F C 0.202 176.008 175.800 0.010 0.000 1.072 104 F CA -1.311 56.725 58.000 0.059 0.000 0.989 104 F CB 1.312 40.148 39.000 -0.273 0.000 1.193 104 F HN -0.205 nan 8.300 nan 0.000 0.481 105 L N 2.956 124.251 121.223 0.119 0.000 2.295 105 L HA 0.455 4.794 4.340 -0.001 0.000 0.285 105 L C -1.683 175.059 176.870 -0.214 0.000 1.035 105 L CA -0.522 54.343 54.840 0.042 0.000 0.806 105 L CB 0.360 42.495 42.059 0.126 0.000 1.214 105 L HN 0.394 nan 8.230 nan 0.000 0.426 106 Y N 5.775 126.018 120.300 -0.095 0.000 2.331 106 Y HA 0.577 5.127 4.550 0.001 0.000 0.338 106 Y C -0.109 175.760 175.900 -0.051 0.000 0.976 106 Y CA -0.403 57.527 58.100 -0.284 0.000 1.137 106 Y CB 1.326 39.355 38.460 -0.719 0.000 1.172 106 Y HN 0.417 nan 8.280 nan 0.000 0.478 107 I N 3.498 124.173 120.570 0.174 0.000 2.406 107 I HA 0.648 4.817 4.170 -0.001 0.000 0.290 107 I C -0.346 176.053 176.117 0.471 0.000 0.999 107 I CA -0.902 60.531 61.300 0.222 0.000 1.124 107 I CB 1.568 39.505 38.000 -0.106 0.000 1.289 107 I HN 0.642 nan 8.210 nan 0.000 0.441 108 A N 6.354 129.465 122.820 0.485 0.000 2.325 108 A HA 0.784 5.104 4.320 -0.001 0.000 0.333 108 A C -1.191 176.683 177.584 0.484 0.000 1.155 108 A CA -0.361 51.890 52.037 0.356 0.000 0.814 108 A CB 0.941 20.058 19.000 0.195 0.000 1.206 108 A HN 0.689 nan 8.150 nan 0.000 0.482 109 Y N 0.132 120.617 120.300 0.308 0.000 2.499 109 Y HA 0.834 5.384 4.550 -0.000 0.000 0.347 109 Y C -0.172 175.927 175.900 0.333 0.000 0.987 109 Y CA -0.753 57.603 58.100 0.427 0.000 1.044 109 Y CB 1.544 40.259 38.460 0.426 0.000 1.245 109 Y HN 0.773 nan 8.280 nan 0.000 0.461 110 S N 0.382 116.423 115.700 0.569 0.000 2.656 110 S HA 0.303 4.772 4.470 -0.001 0.000 0.273 110 S C -0.788 174.088 174.600 0.460 0.000 1.168 110 S CA -0.208 58.222 58.200 0.383 0.000 0.817 110 S CB 1.140 64.539 63.200 0.330 0.000 1.146 110 S HN 0.907 nan 8.310 nan 0.000 0.475 111 D N 0.196 120.802 120.400 0.344 0.000 2.369 111 D HA 0.215 4.855 4.640 -0.001 0.000 0.211 111 D C 0.012 176.586 176.300 0.456 0.000 1.077 111 D CA 0.140 54.344 54.000 0.341 0.000 0.842 111 D CB 0.135 41.054 40.800 0.198 0.000 0.947 111 D HN 0.518 nan 8.370 nan 0.000 0.509 112 E N -0.073 120.369 120.200 0.403 0.000 2.195 112 E HA 0.343 4.693 4.350 -0.001 0.000 0.271 112 E C 0.179 176.840 176.600 0.102 0.000 0.923 112 E CA -0.386 56.142 56.400 0.212 0.000 0.790 112 E CB 1.962 31.746 29.700 0.141 0.000 1.155 112 E HN 0.072 nan 8.360 nan 0.000 0.402 113 S N 0.950 116.444 115.700 -0.343 0.000 2.514 113 S HA -0.029 4.440 4.470 -0.001 0.000 0.223 113 S C 1.647 176.137 174.600 -0.183 0.000 1.046 113 S CA -0.052 57.810 58.200 -0.563 0.000 0.914 113 S CB 0.338 62.734 63.200 -1.341 0.000 0.807 113 S HN 0.325 nan 8.310 nan 0.000 0.497 114 V N 0.633 120.329 119.914 -0.363 0.000 2.488 114 V HA 0.192 4.311 4.120 -0.001 0.000 0.246 114 V C -0.222 175.723 176.094 -0.249 0.000 1.046 114 V CA 0.806 62.850 62.300 -0.428 0.000 1.053 114 V CB -0.399 30.967 31.823 -0.762 0.000 0.679 114 V HN 0.535 nan 8.190 nan 0.000 0.458 115 Y N 0.580 120.896 120.300 0.026 0.000 2.361 115 Y HA 0.703 5.252 4.550 -0.001 0.000 0.332 115 Y C 0.903 176.717 175.900 -0.143 0.000 1.101 115 Y CA -1.095 56.983 58.100 -0.036 0.000 1.137 115 Y CB 0.579 39.000 38.460 -0.065 0.000 1.207 115 Y HN 0.133 nan 8.280 nan 0.000 0.463 116 G N 2.604 111.446 108.800 0.069 0.000 2.491 116 G HA2 0.426 4.385 3.960 -0.001 0.000 0.242 116 G HA3 0.426 4.385 3.960 -0.001 0.000 0.242 116 G C -0.406 174.390 174.900 -0.174 0.000 1.266 116 G CA -0.475 44.575 45.100 -0.084 0.000 0.844 116 G HN 0.575 nan 8.290 nan 0.000 0.571 117 L N 0.000 121.058 121.223 -0.276 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 117 L CA 0.000 54.696 54.840 -0.239 0.000 0.813 117 L CB 0.000 41.859 42.059 -0.333 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502