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 3h79_1_A DATA FIRST_RESID 13 DATA SEQUENCE RPSRVVELTD ETFDSIVMDP EKDVFVLYYV PWSRHSVAAM RLWDDLSMSQ DATA SEQUENCE SQKRNHLTFV AARIDGEKYP DVIERMRVSG FPTMRYYTRI DKQEPFEYSG DATA SEQUENCE QRYLSLVDSF VFQNT 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.303 176.300 0.004 0.000 0.893 13 R CA 0.000 56.102 56.100 0.004 0.000 0.921 13 R CB 0.000 30.303 30.300 0.004 0.000 0.687 14 P HA 0.383 nan 4.420 nan 0.000 0.268 14 P C -1.297 176.007 177.300 0.006 0.000 1.205 14 P CA -0.289 62.813 63.100 0.003 0.000 0.771 14 P CB 1.168 32.867 31.700 -0.002 0.000 0.858 15 S N 1.220 116.927 115.700 0.011 0.000 2.537 15 S HA 0.478 4.928 4.470 -0.032 0.000 0.270 15 S C -0.234 174.381 174.600 0.024 0.000 1.142 15 S CA -0.800 57.411 58.200 0.018 0.000 0.870 15 S CB 1.103 64.317 63.200 0.024 0.000 1.112 15 S HN 0.393 nan 8.310 nan 0.000 0.466 16 R N 1.857 122.376 120.500 0.031 0.000 2.629 16 R HA 0.292 4.613 4.340 -0.032 0.000 0.386 16 R C -0.672 175.657 176.300 0.048 0.000 1.071 16 R CA -0.167 55.957 56.100 0.040 0.000 1.104 16 R CB 0.827 31.156 30.300 0.050 0.000 1.370 16 R HN 0.379 nan 8.270 nan 0.000 0.574 17 V N 1.883 121.831 119.914 0.056 0.000 2.637 17 V HA 0.044 4.144 4.120 -0.032 0.000 0.296 17 V C 0.584 176.720 176.094 0.070 0.000 1.046 17 V CA -0.103 62.248 62.300 0.085 0.000 1.066 17 V CB 1.606 33.511 31.823 0.137 0.000 0.968 17 V HN -0.058 nan 8.190 nan 0.000 0.483 18 V N 4.176 124.127 119.914 0.063 0.000 2.406 18 V HA 0.232 4.333 4.120 -0.032 0.000 0.272 18 V C 0.235 176.361 176.094 0.053 0.000 1.043 18 V CA -0.496 61.825 62.300 0.036 0.000 0.915 18 V CB 1.358 33.178 31.823 -0.005 0.000 0.988 18 V HN 0.942 nan 8.190 nan 0.000 0.466 19 E N 4.897 125.133 120.200 0.059 0.000 2.129 19 E HA 0.384 4.715 4.350 -0.032 0.000 0.283 19 E C -0.634 175.995 176.600 0.047 0.000 1.080 19 E CA -0.059 56.394 56.400 0.087 0.000 0.867 19 E CB 0.439 30.202 29.700 0.105 0.000 1.056 19 E HN 0.559 nan 8.360 nan 0.000 0.404 20 L N 3.382 124.626 121.223 0.034 0.000 2.421 20 L HA 0.510 4.831 4.340 -0.032 0.000 0.263 20 L C 0.815 177.616 176.870 -0.116 0.000 1.122 20 L CA -0.552 54.271 54.840 -0.028 0.000 0.804 20 L CB 1.197 43.254 42.059 -0.003 0.000 1.150 20 L HN 0.628 nan 8.230 nan 0.000 0.457 21 T N -4.085 110.319 114.554 -0.250 0.000 2.858 21 T HA 0.245 4.575 4.350 -0.032 0.000 0.285 21 T C 0.415 174.764 174.700 -0.586 0.000 1.052 21 T CA -0.440 61.204 62.100 -0.760 0.000 1.009 21 T CB 1.528 70.114 68.868 -0.471 0.000 1.241 21 T HN 0.649 nan 8.240 nan 0.000 0.542 22 D N -0.019 119.894 120.400 -0.812 0.000 2.218 22 D HA -0.140 4.480 4.640 -0.032 0.000 0.204 22 D C 1.367 177.610 176.300 -0.094 0.000 0.976 22 D CA 1.199 55.039 54.000 -0.266 0.000 0.853 22 D CB -0.340 40.427 40.800 -0.055 0.000 0.939 22 D HN 0.803 nan 8.370 nan 0.000 0.481 23 E N -0.267 119.877 120.200 -0.093 0.000 2.158 23 E HA -0.069 4.261 4.350 -0.032 0.000 0.191 23 E C 1.750 178.342 176.600 -0.012 0.000 0.982 23 E CA 1.552 57.938 56.400 -0.024 0.000 0.823 23 E CB -0.103 29.591 29.700 -0.010 0.000 0.766 23 E HN 0.550 nan 8.360 nan 0.000 0.468 24 T N -1.917 112.618 114.554 -0.031 0.000 3.086 24 T HA 0.048 4.379 4.350 -0.032 0.000 0.250 24 T C 1.449 176.141 174.700 -0.014 0.000 1.074 24 T CA -0.385 61.699 62.100 -0.026 0.000 0.988 24 T CB -0.245 68.595 68.868 -0.047 0.000 0.988 24 T HN 0.042 nan 8.240 nan 0.000 0.530 25 F N 3.001 122.873 119.950 -0.130 0.000 2.069 25 F HA -0.087 4.417 4.527 -0.040 0.000 0.298 25 F C 1.711 177.443 175.800 -0.115 0.000 1.113 25 F CA 1.799 59.721 58.000 -0.130 0.000 1.214 25 F CB -0.185 38.738 39.000 -0.127 0.000 0.978 25 F HN 0.075 nan 8.300 nan 0.000 0.474 26 D N -0.366 120.140 120.400 0.177 0.000 2.144 26 D HA -0.147 4.473 4.640 -0.032 0.000 0.200 26 D C 2.534 178.801 176.300 -0.056 0.000 0.978 26 D CA 1.580 55.618 54.000 0.064 0.000 0.833 26 D CB -0.576 40.279 40.800 0.092 0.000 0.961 26 D HN 0.393 nan 8.370 nan 0.000 0.470 27 S N -0.032 115.640 115.700 -0.046 0.000 2.399 27 S HA -0.115 4.336 4.470 -0.032 0.000 0.231 27 S C 1.881 176.422 174.600 -0.098 0.000 1.022 27 S CA 0.611 58.777 58.200 -0.058 0.000 0.983 27 S CB -0.120 63.057 63.200 -0.038 0.000 0.803 27 S HN 0.110 nan 8.310 nan 0.000 0.480 28 I N 1.053 121.529 120.570 -0.157 0.000 2.556 28 I HA 0.102 4.253 4.170 -0.032 0.000 0.251 28 I C 2.471 178.440 176.117 -0.246 0.000 1.105 28 I CA 0.515 61.705 61.300 -0.184 0.000 1.436 28 I CB -1.193 36.685 38.000 -0.203 0.000 1.139 28 I HN 0.218 nan 8.210 nan 0.000 0.438 29 V N 0.854 120.520 119.914 -0.413 0.000 2.453 29 V HA -0.140 3.961 4.120 -0.032 0.000 0.247 29 V C 2.116 178.048 176.094 -0.269 0.000 1.048 29 V CA 1.146 63.159 62.300 -0.477 0.000 1.049 29 V CB -0.387 30.817 31.823 -1.032 0.000 0.672 29 V HN 0.310 nan 8.190 nan 0.000 0.457 30 M N -0.119 119.366 119.600 -0.190 0.000 2.494 30 M HA 0.240 4.701 4.480 -0.032 0.000 0.232 30 M C 0.398 176.663 176.300 -0.059 0.000 1.137 30 M CA -0.133 55.118 55.300 -0.082 0.000 1.012 30 M CB -0.948 31.633 32.600 -0.032 0.000 1.567 30 M HN 0.231 nan 8.290 nan 0.000 0.486 31 D N 3.669 124.022 120.400 -0.079 0.000 2.434 31 D HA 0.033 4.653 4.640 -0.032 0.000 0.252 31 D C -1.531 174.742 176.300 -0.046 0.000 1.185 31 D CA -1.292 52.673 54.000 -0.058 0.000 0.886 31 D CB 1.472 42.231 40.800 -0.068 0.000 1.148 31 D HN 0.110 nan 8.370 nan 0.000 0.483 32 P HA -0.022 nan 4.420 nan 0.000 0.241 32 P C 0.407 177.688 177.300 -0.033 0.000 1.191 32 P CA 0.574 63.656 63.100 -0.030 0.000 0.771 32 P CB 0.412 32.098 31.700 -0.023 0.000 0.929 33 E N -0.427 119.753 120.200 -0.034 0.000 2.479 33 E HA 0.063 4.394 4.350 -0.032 0.000 0.193 33 E C 0.265 176.844 176.600 -0.035 0.000 1.049 33 E CA 0.262 56.642 56.400 -0.033 0.000 0.870 33 E CB 0.268 29.950 29.700 -0.030 0.000 0.944 33 E HN 0.205 nan 8.360 nan 0.000 0.492 34 K N 1.119 121.493 120.400 -0.044 0.000 2.318 34 K HA 0.296 4.596 4.320 -0.032 0.000 0.249 34 K C -0.920 175.645 176.600 -0.059 0.000 0.942 34 K CA -0.582 55.675 56.287 -0.049 0.000 0.808 34 K CB 1.632 34.090 32.500 -0.070 0.000 1.189 34 K HN -0.127 nan 8.250 nan 0.000 0.428 35 D N 1.968 122.342 120.400 -0.044 0.000 2.373 35 D HA 0.223 4.844 4.640 -0.032 0.000 0.227 35 D C -0.579 175.691 176.300 -0.049 0.000 1.091 35 D CA -0.326 53.630 54.000 -0.074 0.000 0.840 35 D CB 1.582 42.423 40.800 0.069 0.000 1.060 35 D HN 0.010 nan 8.370 nan 0.000 0.502 36 V N 3.926 123.838 119.914 -0.003 0.000 2.357 36 V HA 0.240 4.341 4.120 -0.032 0.000 0.284 36 V C -0.358 175.982 176.094 0.410 0.000 1.018 36 V CA -0.852 61.467 62.300 0.032 0.000 0.841 36 V CB 1.293 33.094 31.823 -0.038 0.000 0.991 36 V HN 0.316 nan 8.190 nan 0.000 0.437 37 F N 5.555 125.615 119.950 0.183 0.000 2.385 37 F HA 0.594 5.099 4.527 -0.038 0.000 0.360 37 F C -0.022 176.121 175.800 0.572 0.000 1.122 37 F CA -1.122 57.189 58.000 0.519 0.000 1.090 37 F CB 1.550 40.761 39.000 0.353 0.000 1.150 37 F HN 0.232 nan 8.300 nan 0.000 0.472 38 V N 7.333 127.747 119.914 0.833 0.000 2.407 38 V HA 0.260 4.360 4.120 -0.032 0.000 0.278 38 V C -0.442 175.676 176.094 0.039 0.000 1.037 38 V CA -0.837 61.650 62.300 0.312 0.000 0.900 38 V CB 1.485 33.352 31.823 0.073 0.000 0.983 38 V HN 0.530 nan 8.190 nan 0.000 0.459 39 L N 6.874 127.861 121.223 -0.393 0.000 2.257 39 L HA 0.521 4.841 4.340 -0.032 0.000 0.290 39 L C -0.982 175.738 176.870 -0.249 0.000 1.044 39 L CA 0.052 54.468 54.840 -0.707 0.000 0.810 39 L CB 0.560 41.732 42.059 -1.478 0.000 1.193 39 L HN 0.534 nan 8.230 nan 0.000 0.425 40 Y N 6.247 126.582 120.300 0.058 0.000 2.341 40 Y HA 0.501 5.037 4.550 -0.023 0.000 0.340 40 Y C -0.321 175.781 175.900 0.337 0.000 0.997 40 Y CA -0.146 58.084 58.100 0.217 0.000 1.149 40 Y CB 0.675 39.275 38.460 0.235 0.000 1.171 40 Y HN 0.646 nan 8.280 nan 0.000 0.494 41 Y N 0.821 121.225 120.300 0.173 0.000 2.634 41 Y HA 0.851 5.376 4.550 -0.043 0.000 0.340 41 Y C -1.355 174.207 175.900 -0.563 0.000 1.058 41 Y CA -2.039 56.002 58.100 -0.097 0.000 1.081 41 Y CB 0.966 39.327 38.460 -0.165 0.000 1.295 41 Y HN 0.292 nan 8.280 nan 0.000 0.487 42 V N -1.101 118.393 119.914 -0.700 0.000 2.540 42 V HA 0.551 4.652 4.120 -0.032 0.000 0.302 42 V C -2.518 173.118 176.094 -0.763 0.000 1.035 42 V CA -2.330 59.295 62.300 -1.125 0.000 0.873 42 V CB 1.829 32.553 31.823 -1.832 0.000 0.992 42 V HN 0.761 nan 8.190 nan 0.000 0.428 43 P HA 0.004 nan 4.420 nan 0.000 0.227 43 P C 0.911 178.129 177.300 -0.137 0.000 1.161 43 P CA 1.054 64.097 63.100 -0.095 0.000 0.788 43 P CB 0.005 31.757 31.700 0.086 0.000 0.822 44 W N 0.042 121.344 121.300 0.004 0.000 3.256 44 W HA 0.375 5.016 4.660 -0.031 0.000 0.269 44 W C 0.281 176.797 176.519 -0.006 0.000 1.310 44 W CA -0.474 56.867 57.345 -0.007 0.000 1.673 44 W CB -0.986 28.461 29.460 -0.022 0.000 1.115 44 W HN -0.190 nan 8.180 nan 0.000 0.686 45 S N 1.653 117.112 115.700 -0.402 0.000 2.480 45 S HA 0.275 4.725 4.470 -0.032 0.000 0.286 45 S C 1.424 175.982 174.600 -0.071 0.000 1.180 45 S CA -0.649 57.468 58.200 -0.138 0.000 1.075 45 S CB 1.095 64.155 63.200 -0.233 0.000 0.996 45 S HN 0.384 nan 8.310 nan 0.000 0.487 46 R N 2.893 123.361 120.500 -0.054 0.000 2.105 46 R HA -0.143 4.177 4.340 -0.032 0.000 0.239 46 R C 1.360 177.639 176.300 -0.036 0.000 1.135 46 R CA 1.890 57.949 56.100 -0.069 0.000 0.967 46 R CB -0.433 29.800 30.300 -0.111 0.000 0.861 46 R HN 0.808 nan 8.270 nan 0.000 0.442 47 H N -0.456 118.615 119.070 0.001 0.000 2.353 47 H HA -0.010 4.526 4.556 -0.033 0.000 0.300 47 H C 2.284 177.596 175.328 -0.026 0.000 1.090 47 H CA 1.732 57.779 56.048 -0.002 0.000 1.327 47 H CB -0.241 29.528 29.762 0.011 0.000 1.383 47 H HN 0.200 nan 8.280 nan 0.000 0.508 48 S N -0.127 115.624 115.700 0.084 0.000 2.383 48 S HA -0.083 4.368 4.470 -0.032 0.000 0.227 48 S C 2.552 177.114 174.600 -0.064 0.000 1.026 48 S CA 0.840 59.040 58.200 -0.001 0.000 0.981 48 S CB -0.210 62.966 63.200 -0.040 0.000 0.818 48 S HN 0.111 nan 8.310 nan 0.000 0.472 49 V N 2.159 122.038 119.914 -0.059 0.000 2.282 49 V HA -0.280 3.821 4.120 -0.032 0.000 0.249 49 V C 2.635 178.709 176.094 -0.034 0.000 1.057 49 V CA 1.878 64.139 62.300 -0.065 0.000 1.032 49 V CB -1.237 30.565 31.823 -0.036 0.000 0.645 49 V HN 0.549 nan 8.190 nan 0.000 0.447 50 A N -0.087 122.740 122.820 0.012 0.000 1.883 50 A HA -0.151 4.149 4.320 -0.032 0.000 0.217 50 A C 2.416 180.016 177.584 0.027 0.000 1.186 50 A CA 2.263 54.324 52.037 0.041 0.000 0.624 50 A CB -0.835 18.220 19.000 0.091 0.000 0.822 50 A HN 0.611 nan 8.150 nan 0.000 0.444 51 A N -0.620 122.198 122.820 -0.003 0.000 1.969 51 A HA -0.071 4.229 4.320 -0.032 0.000 0.218 51 A C 2.214 179.772 177.584 -0.043 0.000 1.169 51 A CA 1.720 53.736 52.037 -0.034 0.000 0.635 51 A CB -0.565 18.366 19.000 -0.114 0.000 0.810 51 A HN 0.562 nan 8.150 nan 0.000 0.445 52 M N -0.951 118.578 119.600 -0.118 0.000 2.117 52 M HA -0.162 4.299 4.480 -0.032 0.000 0.262 52 M C 2.335 178.638 176.300 0.005 0.000 1.065 52 M CA 1.642 56.860 55.300 -0.137 0.000 1.114 52 M CB -0.391 32.029 32.600 -0.301 0.000 1.361 52 M HN 0.310 nan 8.290 nan 0.000 0.408 53 R N 0.354 120.858 120.500 0.007 0.000 2.091 53 R HA -0.156 4.164 4.340 -0.032 0.000 0.238 53 R C 2.281 178.626 176.300 0.075 0.000 1.136 53 R CA 1.427 57.548 56.100 0.034 0.000 0.959 53 R CB -0.810 29.507 30.300 0.029 0.000 0.856 53 R HN 0.281 nan 8.270 nan 0.000 0.437 54 L N 0.170 121.458 121.223 0.110 0.000 2.042 54 L HA -0.175 4.146 4.340 -0.032 0.000 0.210 54 L C 1.926 178.899 176.870 0.172 0.000 1.076 54 L CA 1.742 56.665 54.840 0.138 0.000 0.749 54 L CB -0.511 41.651 42.059 0.171 0.000 0.893 54 L HN 0.289 nan 8.230 nan 0.000 0.432 55 W N 0.117 121.355 121.300 -0.104 0.000 2.388 55 W HA -0.200 4.433 4.660 -0.046 0.000 0.294 55 W C 2.132 178.621 176.519 -0.049 0.000 1.212 55 W CA 1.067 58.352 57.345 -0.100 0.000 1.271 55 W CB -0.017 29.371 29.460 -0.121 0.000 1.126 55 W HN 0.312 nan 8.180 nan 0.000 0.535 56 D N 0.397 120.861 120.400 0.107 0.000 2.104 56 D HA -0.191 4.429 4.640 -0.032 0.000 0.194 56 D C 1.439 177.729 176.300 -0.017 0.000 0.994 56 D CA 1.634 55.654 54.000 0.034 0.000 0.830 56 D CB -0.681 40.137 40.800 0.030 0.000 0.959 56 D HN 0.093 nan 8.370 nan 0.000 0.452 57 D N 0.080 120.469 120.400 -0.019 0.000 2.144 57 D HA -0.106 4.514 4.640 -0.032 0.000 0.199 57 D C 2.159 178.395 176.300 -0.106 0.000 0.984 57 D CA 0.198 54.171 54.000 -0.045 0.000 0.834 57 D CB -0.338 40.447 40.800 -0.025 0.000 0.955 57 D HN 0.127 nan 8.370 nan 0.000 0.465 58 L N 1.120 122.232 121.223 -0.185 0.000 2.017 58 L HA -0.190 4.131 4.340 -0.032 0.000 0.208 58 L C 2.280 179.016 176.870 -0.223 0.000 1.073 58 L CA 2.041 56.697 54.840 -0.307 0.000 0.745 58 L CB -0.918 40.769 42.059 -0.620 0.000 0.894 58 L HN 0.063 nan 8.230 nan 0.000 0.432 59 S N -1.075 114.538 115.700 -0.144 0.000 2.370 59 S HA -0.239 4.211 4.470 -0.032 0.000 0.226 59 S C 1.933 176.530 174.600 -0.006 0.000 1.033 59 S CA 1.670 59.869 58.200 -0.002 0.000 1.011 59 S CB -0.546 62.661 63.200 0.012 0.000 0.852 59 S HN 0.427 nan 8.310 nan 0.000 0.457 60 M N 1.706 121.283 119.600 -0.038 0.000 2.156 60 M HA 0.109 4.569 4.480 -0.032 0.000 0.264 60 M C 2.660 178.923 176.300 -0.062 0.000 1.067 60 M CA 1.462 56.741 55.300 -0.035 0.000 1.131 60 M CB -2.005 30.576 32.600 -0.033 0.000 1.368 60 M HN 0.556 nan 8.290 nan 0.000 0.416 61 S N 0.101 115.742 115.700 -0.098 0.000 2.356 61 S HA -0.156 4.295 4.470 -0.032 0.000 0.223 61 S C 1.901 176.416 174.600 -0.142 0.000 1.032 61 S CA 1.144 59.273 58.200 -0.119 0.000 1.005 61 S CB 0.010 63.122 63.200 -0.147 0.000 0.867 61 S HN 0.435 nan 8.310 nan 0.000 0.449 62 Q N 0.955 120.634 119.800 -0.202 0.000 2.297 62 Q HA -0.021 4.300 4.340 -0.032 0.000 0.204 62 Q C 2.462 178.441 176.000 -0.035 0.000 0.962 62 Q CA 1.341 56.993 55.803 -0.252 0.000 0.879 62 Q CB -0.640 27.699 28.738 -0.666 0.000 0.947 62 Q HN 0.808 nan 8.270 nan 0.000 0.462 63 S N -0.075 115.629 115.700 0.007 0.000 2.474 63 S HA -0.080 4.371 4.470 -0.032 0.000 0.235 63 S C 1.469 176.040 174.600 -0.049 0.000 0.997 63 S CA 0.647 58.880 58.200 0.055 0.000 0.949 63 S CB 0.131 63.354 63.200 0.038 0.000 0.766 63 S HN 0.181 nan 8.310 nan 0.000 0.517 64 Q N 0.470 120.225 119.800 -0.075 0.000 2.219 64 Q HA 0.387 4.707 4.340 -0.032 0.000 0.209 64 Q C -0.214 175.731 176.000 -0.092 0.000 0.854 64 Q CA 0.227 55.956 55.803 -0.122 0.000 0.960 64 Q CB 0.573 29.256 28.738 -0.093 0.000 1.116 64 Q HN 0.618 nan 8.270 nan 0.000 0.500 65 K N 0.128 120.509 120.400 -0.032 0.000 2.280 65 K HA 0.311 4.612 4.320 -0.032 0.000 0.234 65 K C 1.231 177.906 176.600 0.125 0.000 1.028 65 K CA -0.644 55.652 56.287 0.015 0.000 0.882 65 K CB 1.236 33.728 32.500 -0.013 0.000 1.194 65 K HN -0.070 nan 8.250 nan 0.000 0.458 66 R N 0.067 120.643 120.500 0.125 0.000 2.120 66 R HA -0.098 4.223 4.340 -0.032 0.000 0.234 66 R C 0.787 177.194 176.300 0.177 0.000 1.123 66 R CA 1.424 57.625 56.100 0.168 0.000 0.975 66 R CB -0.212 30.160 30.300 0.119 0.000 0.866 66 R HN 0.365 nan 8.270 nan 0.000 0.446 67 N N 1.346 120.129 118.700 0.139 0.000 2.362 67 N HA -0.040 4.681 4.740 -0.032 0.000 0.204 67 N C 0.694 176.276 175.510 0.120 0.000 1.166 67 N CA 0.229 53.340 53.050 0.102 0.000 0.831 67 N CB -0.004 38.553 38.487 0.116 0.000 1.008 67 N HN 0.643 nan 8.380 nan 0.000 0.472 68 H N -1.490 117.626 119.070 0.077 0.000 2.489 68 H HA -0.002 4.534 4.556 -0.033 0.000 0.295 68 H C 1.640 177.031 175.328 0.104 0.000 1.082 68 H CA 1.015 57.119 56.048 0.095 0.000 1.295 68 H CB -0.106 29.687 29.762 0.050 0.000 1.380 68 H HN 0.157 nan 8.280 nan 0.000 0.548 69 L N 0.645 121.629 121.223 -0.399 0.000 2.446 69 L HA 0.049 4.370 4.340 -0.032 0.000 0.219 69 L C 2.009 178.836 176.870 -0.072 0.000 1.116 69 L CA 1.096 55.782 54.840 -0.257 0.000 0.844 69 L CB -0.011 41.853 42.059 -0.324 0.000 0.970 69 L HN 0.630 nan 8.230 nan 0.000 0.457 70 T N -4.198 110.353 114.554 -0.005 0.000 2.978 70 T HA 0.064 4.395 4.350 -0.032 0.000 0.248 70 T C 0.390 175.145 174.700 0.092 0.000 1.018 70 T CA -0.265 61.853 62.100 0.030 0.000 1.026 70 T CB -0.132 68.749 68.868 0.022 0.000 1.032 70 T HN -0.033 nan 8.240 nan 0.000 0.485 71 F N 3.011 122.986 119.950 0.041 0.000 2.443 71 F HA 0.579 5.094 4.527 -0.019 0.000 0.353 71 F C -0.790 175.059 175.800 0.080 0.000 1.101 71 F CA -0.800 57.258 58.000 0.096 0.000 1.226 71 F CB 0.981 40.040 39.000 0.098 0.000 1.140 71 F HN -0.084 nan 8.300 nan 0.000 0.557 72 V N 5.407 124.846 119.914 -0.791 0.000 2.638 72 V HA 0.680 4.781 4.120 -0.032 0.000 0.306 72 V C -0.473 175.179 176.094 -0.736 0.000 1.052 72 V CA -0.924 61.085 62.300 -0.485 0.000 0.885 72 V CB 1.443 33.127 31.823 -0.232 0.000 0.999 72 V HN 1.004 nan 8.190 nan 0.000 0.424 73 A N 3.494 126.135 122.820 -0.297 0.000 2.276 73 A HA 0.946 5.247 4.320 -0.032 0.000 0.316 73 A C 0.047 177.684 177.584 0.089 0.000 1.229 73 A CA -0.000 51.977 52.037 -0.099 0.000 0.851 73 A CB 0.925 19.834 19.000 -0.151 0.000 1.165 73 A HN 1.449 nan 8.150 nan 0.000 0.513 74 A N 2.962 125.936 122.820 0.256 0.000 2.469 74 A HA 0.951 5.252 4.320 -0.032 0.000 0.299 74 A C -0.192 177.518 177.584 0.210 0.000 1.098 74 A CA -0.834 51.302 52.037 0.165 0.000 0.737 74 A CB 1.317 20.307 19.000 -0.018 0.000 1.312 74 A HN 1.268 nan 8.150 nan 0.000 0.414 75 R N 0.257 120.828 120.500 0.118 0.000 2.774 75 R HA 0.867 5.187 4.340 -0.032 0.000 0.272 75 R C -1.791 174.611 176.300 0.169 0.000 1.000 75 R CA -0.632 55.527 56.100 0.098 0.000 0.906 75 R CB 1.598 31.963 30.300 0.108 0.000 1.227 75 R HN 0.745 nan 8.270 nan 0.000 0.468 76 I N 1.132 121.802 120.570 0.167 0.000 2.656 76 I HA 0.233 4.384 4.170 -0.032 0.000 0.292 76 I C -1.400 174.556 176.117 -0.268 0.000 1.144 76 I CA -0.826 60.536 61.300 0.104 0.000 1.038 76 I CB 2.443 40.531 38.000 0.147 0.000 1.244 76 I HN 0.780 nan 8.210 nan 0.000 0.420 77 D N 5.173 125.336 120.400 -0.394 0.000 2.344 77 D HA 0.208 4.828 4.640 -0.032 0.000 0.253 77 D C 1.076 177.176 176.300 -0.333 0.000 1.255 77 D CA 0.208 53.722 54.000 -0.811 0.000 0.894 77 D CB 1.598 42.139 40.800 -0.432 0.000 1.067 77 D HN 0.726 nan 8.370 nan 0.000 0.492 78 G N 3.611 112.173 108.800 -0.398 0.000 2.509 78 G HA2 -0.228 3.712 3.960 -0.032 0.000 0.218 78 G HA3 -0.228 3.712 3.960 -0.032 0.000 0.218 78 G C 1.190 175.998 174.900 -0.153 0.000 1.124 78 G CA 0.072 45.102 45.100 -0.117 0.000 0.776 78 G HN 0.488 nan 8.290 nan 0.000 0.547 79 E N 0.838 120.879 120.200 -0.266 0.000 2.112 79 E HA -0.040 4.290 4.350 -0.032 0.000 0.190 79 E C 2.216 178.745 176.600 -0.117 0.000 0.979 79 E CA 0.824 57.187 56.400 -0.063 0.000 0.814 79 E CB -0.102 29.686 29.700 0.146 0.000 0.762 79 E HN 0.483 nan 8.360 nan 0.000 0.460 80 K N -1.031 119.225 120.400 -0.240 0.000 2.228 80 K HA -0.067 4.234 4.320 -0.032 0.000 0.202 80 K C 0.097 176.249 176.600 -0.748 0.000 1.051 80 K CA 0.592 56.592 56.287 -0.479 0.000 0.960 80 K CB 0.185 32.334 32.500 -0.585 0.000 0.743 80 K HN 0.036 nan 8.250 nan 0.000 0.458 81 Y N 0.434 120.716 120.300 -0.031 0.000 2.562 81 Y HA 0.244 4.801 4.550 0.012 0.000 0.363 81 Y C -1.994 173.904 175.900 -0.003 0.000 0.991 81 Y CA -2.008 56.084 58.100 -0.013 0.000 1.121 81 Y CB 1.351 39.806 38.460 -0.008 0.000 1.159 81 Y HN 0.107 nan 8.280 nan 0.000 0.651 82 P HA -0.155 nan 4.420 nan 0.000 0.223 82 P C 0.678 178.012 177.300 0.057 0.000 1.151 82 P CA 1.439 64.583 63.100 0.073 0.000 0.787 82 P CB 0.403 32.130 31.700 0.045 0.000 0.788 83 D N 0.635 121.072 120.400 0.061 0.000 2.116 83 D HA -0.155 4.465 4.640 -0.032 0.000 0.193 83 D C 1.921 178.209 176.300 -0.020 0.000 0.998 83 D CA 1.073 55.089 54.000 0.027 0.000 0.836 83 D CB -1.601 39.224 40.800 0.041 0.000 0.951 83 D HN 0.064 nan 8.370 nan 0.000 0.449 84 V N 0.734 120.633 119.914 -0.025 0.000 2.358 84 V HA -0.190 3.911 4.120 -0.032 0.000 0.246 84 V C 2.579 178.597 176.094 -0.127 0.000 1.047 84 V CA 1.061 63.259 62.300 -0.170 0.000 1.035 84 V CB -0.386 31.297 31.823 -0.234 0.000 0.658 84 V HN 0.178 nan 8.190 nan 0.000 0.452 85 I N 0.266 120.826 120.570 -0.016 0.000 2.208 85 I HA -0.255 3.895 4.170 -0.032 0.000 0.245 85 I C 2.508 178.569 176.117 -0.094 0.000 1.097 85 I CA 1.893 63.165 61.300 -0.047 0.000 1.363 85 I CB -1.169 36.885 38.000 0.090 0.000 1.051 85 I HN 0.528 nan 8.210 nan 0.000 0.413 86 E N 1.122 121.290 120.200 -0.053 0.000 2.047 86 E HA -0.258 4.072 4.350 -0.032 0.000 0.191 86 E C 2.467 179.025 176.600 -0.071 0.000 0.987 86 E CA 1.147 57.515 56.400 -0.054 0.000 0.799 86 E CB -0.053 29.631 29.700 -0.027 0.000 0.752 86 E HN 0.308 nan 8.360 nan 0.000 0.449 87 R N -0.514 119.935 120.500 -0.084 0.000 2.096 87 R HA -0.088 4.232 4.340 -0.032 0.000 0.235 87 R C 1.699 177.948 176.300 -0.085 0.000 1.127 87 R CA 1.510 57.560 56.100 -0.084 0.000 0.968 87 R CB 0.057 30.291 30.300 -0.110 0.000 0.861 87 R HN 0.236 nan 8.270 nan 0.000 0.440 88 M N 0.712 120.237 119.600 -0.126 0.000 2.495 88 M HA 0.125 4.586 4.480 -0.032 0.000 0.237 88 M C -0.105 176.130 176.300 -0.107 0.000 1.131 88 M CA 0.387 55.638 55.300 -0.081 0.000 1.032 88 M CB -0.201 32.343 32.600 -0.093 0.000 1.513 88 M HN 0.108 nan 8.290 nan 0.000 0.488 89 R N 0.020 120.445 120.500 -0.125 0.000 3.267 89 R HA -0.106 4.214 4.340 -0.032 0.000 0.254 89 R C -0.831 175.354 176.300 -0.192 0.000 0.993 89 R CA -0.021 56.005 56.100 -0.122 0.000 0.670 89 R CB -2.578 27.679 30.300 -0.071 0.000 1.125 89 R HN 0.129 nan 8.270 nan 0.000 0.434 90 V N 1.180 120.918 119.914 -0.295 0.000 2.439 90 V HA 0.180 4.281 4.120 -0.032 0.000 0.282 90 V C 1.343 177.221 176.094 -0.359 0.000 1.039 90 V CA 0.651 62.700 62.300 -0.417 0.000 0.913 90 V CB 1.865 33.282 31.823 -0.677 0.000 0.983 90 V HN 0.513 nan 8.190 nan 0.000 0.460 91 S N 1.923 117.417 115.700 -0.344 0.000 2.629 91 S HA 0.593 5.043 4.470 -0.032 0.000 0.236 91 S C 0.412 174.826 174.600 -0.310 0.000 1.010 91 S CA 0.183 58.227 58.200 -0.259 0.000 0.981 91 S CB 0.676 63.783 63.200 -0.155 0.000 0.919 91 S HN 1.243 nan 8.310 nan 0.000 0.514 92 G N 0.197 108.665 108.800 -0.554 0.000 2.441 92 G HA2 0.542 4.483 3.960 -0.032 0.000 0.294 92 G HA3 0.542 4.483 3.960 -0.032 0.000 0.294 92 G C -2.072 172.337 174.900 -0.819 0.000 1.393 92 G CA -0.828 43.972 45.100 -0.499 0.000 0.796 92 G HN 0.148 nan 8.290 nan 0.000 0.494 93 F N 0.620 120.565 119.950 -0.008 0.000 2.588 93 F HA 0.666 5.171 4.527 -0.036 0.000 0.310 93 F C -1.871 173.921 175.800 -0.014 0.000 1.082 93 F CA -1.585 56.407 58.000 -0.014 0.000 0.929 93 F CB 2.405 41.379 39.000 -0.043 0.000 1.254 93 F HN 0.324 nan 8.300 nan 0.000 0.455 94 P HA 0.339 nan 4.420 nan 0.000 0.277 94 P C -0.983 176.343 177.300 0.043 0.000 1.240 94 P CA -0.283 62.904 63.100 0.146 0.000 0.798 94 P CB 1.403 33.116 31.700 0.021 0.000 0.979 95 T N 2.288 116.897 114.554 0.091 0.000 2.841 95 T HA 0.571 4.901 4.350 -0.032 0.000 0.283 95 T C -0.175 174.643 174.700 0.196 0.000 1.000 95 T CA -0.360 61.795 62.100 0.093 0.000 0.977 95 T CB 0.819 69.686 68.868 -0.002 0.000 0.979 95 T HN 0.326 nan 8.240 nan 0.000 0.446 96 M N 3.188 122.905 119.600 0.195 0.000 2.142 96 M HA 0.491 4.951 4.480 -0.032 0.000 0.299 96 M C -0.415 176.254 176.300 0.615 0.000 0.960 96 M CA -0.461 54.995 55.300 0.260 0.000 0.920 96 M CB 1.994 34.646 32.600 0.088 0.000 1.541 96 M HN 0.260 nan 8.290 nan 0.000 0.429 97 R N 1.502 122.463 120.500 0.767 0.000 2.628 97 R HA 0.486 4.806 4.340 -0.032 0.000 0.288 97 R C -1.800 174.894 176.300 0.657 0.000 0.980 97 R CA -0.875 55.591 56.100 0.609 0.000 0.891 97 R CB 2.700 33.224 30.300 0.374 0.000 1.188 97 R HN 0.507 nan 8.270 nan 0.000 0.450 98 Y N 2.922 123.301 120.300 0.132 0.000 2.356 98 Y HA 0.318 4.846 4.550 -0.037 0.000 0.334 98 Y C -1.350 174.512 175.900 -0.063 0.000 0.958 98 Y CA -1.588 56.505 58.100 -0.013 0.000 1.196 98 Y CB 0.634 38.899 38.460 -0.326 0.000 1.137 98 Y HN 0.474 nan 8.280 nan 0.000 0.485 99 Y N 4.568 124.903 120.300 0.057 0.000 2.700 99 Y HA 0.272 4.812 4.550 -0.016 0.000 0.333 99 Y C 0.989 176.736 175.900 -0.254 0.000 1.036 99 Y CA -0.775 57.281 58.100 -0.073 0.000 1.287 99 Y CB 0.246 38.712 38.460 0.010 0.000 1.132 99 Y HN 0.579 nan 8.280 nan 0.000 0.510 100 T N -1.572 112.819 114.554 -0.272 0.000 2.754 100 T HA 0.261 4.591 4.350 -0.032 0.000 0.286 100 T C 1.503 176.123 174.700 -0.134 0.000 0.997 100 T CA -0.733 61.169 62.100 -0.328 0.000 0.982 100 T CB 1.056 69.747 68.868 -0.294 0.000 1.027 100 T HN 0.636 nan 8.240 nan 0.000 0.529 101 R N -0.493 119.940 120.500 -0.112 0.000 2.113 101 R HA -0.114 4.206 4.340 -0.032 0.000 0.244 101 R C 2.050 178.321 176.300 -0.048 0.000 1.142 101 R CA 1.703 57.765 56.100 -0.063 0.000 0.953 101 R CB -0.563 29.706 30.300 -0.052 0.000 0.860 101 R HN 0.623 nan 8.270 nan 0.000 0.438 102 I N 0.394 120.935 120.570 -0.048 0.000 3.228 102 I HA -0.024 4.127 4.170 -0.032 0.000 0.279 102 I C -0.029 176.061 176.117 -0.044 0.000 1.221 102 I CA 0.598 61.876 61.300 -0.036 0.000 1.458 102 I CB 0.136 38.119 38.000 -0.028 0.000 1.105 102 I HN -0.104 nan 8.210 nan 0.000 0.445 103 D N 0.626 120.986 120.400 -0.067 0.000 2.540 103 D HA 0.158 4.778 4.640 -0.032 0.000 0.251 103 D C 0.906 177.154 176.300 -0.086 0.000 1.159 103 D CA 0.016 53.945 54.000 -0.119 0.000 0.974 103 D CB 0.405 41.067 40.800 -0.229 0.000 0.996 103 D HN -0.040 nan 8.370 nan 0.000 0.512 104 K N 1.548 121.947 120.400 -0.001 0.000 2.284 104 K HA 0.053 4.354 4.320 -0.032 0.000 0.198 104 K C 1.201 177.900 176.600 0.165 0.000 1.048 104 K CA 0.561 56.923 56.287 0.125 0.000 0.987 104 K CB 0.393 32.948 32.500 0.091 0.000 0.800 104 K HN 0.303 nan 8.250 nan 0.000 0.486 105 Q N 0.374 120.202 119.800 0.047 0.000 2.384 105 Q HA 0.068 4.388 4.340 -0.032 0.000 0.207 105 Q C -0.200 175.787 176.000 -0.022 0.000 0.904 105 Q CA 0.555 56.383 55.803 0.041 0.000 0.933 105 Q CB 0.851 29.601 28.738 0.019 0.000 1.077 105 Q HN 0.097 nan 8.270 nan 0.000 0.522 106 E N 0.761 120.887 120.200 -0.123 0.000 4.129 106 E HA 0.205 4.535 4.350 -0.032 0.000 0.222 106 E C -2.571 173.789 176.600 -0.400 0.000 1.179 106 E CA -1.451 54.827 56.400 -0.203 0.000 1.334 106 E CB 0.880 30.465 29.700 -0.191 0.000 1.202 106 E HN 0.181 nan 8.360 nan 0.000 0.428 107 P HA -0.009 nan 4.420 nan 0.000 0.269 107 P C -0.178 176.861 177.300 -0.435 0.000 1.211 107 P CA 0.087 62.842 63.100 -0.575 0.000 0.781 107 P CB 0.406 31.517 31.700 -0.982 0.000 0.877 108 F N 0.049 119.978 119.950 -0.035 0.000 2.438 108 F HA 0.232 4.738 4.527 -0.034 0.000 0.356 108 F C 1.420 177.411 175.800 0.318 0.000 1.099 108 F CA -0.179 57.920 58.000 0.165 0.000 1.185 108 F CB 0.196 39.304 39.000 0.180 0.000 1.115 108 F HN 0.290 nan 8.300 nan 0.000 0.526 109 E N 3.114 123.571 120.200 0.428 0.000 2.200 109 E HA 0.145 4.476 4.350 -0.032 0.000 0.283 109 E C -1.616 175.174 176.600 0.317 0.000 1.015 109 E CA -0.600 56.000 56.400 0.334 0.000 0.819 109 E CB 0.548 30.352 29.700 0.173 0.000 1.081 109 E HN 0.498 nan 8.360 nan 0.000 0.397 110 Y N 3.955 124.286 120.300 0.052 0.000 2.383 110 Y HA 0.244 4.775 4.550 -0.032 0.000 0.344 110 Y C 0.331 176.156 175.900 -0.125 0.000 0.986 110 Y CA -0.103 57.799 58.100 -0.331 0.000 1.175 110 Y CB 1.045 39.266 38.460 -0.398 0.000 1.152 110 Y HN 0.587 nan 8.280 nan 0.000 0.511 111 S N 2.537 117.810 115.700 -0.712 0.000 2.730 111 S HA 0.412 4.862 4.470 -0.032 0.000 0.244 111 S C 0.637 174.836 174.600 -0.668 0.000 1.022 111 S CA -0.069 57.824 58.200 -0.510 0.000 1.014 111 S CB -0.141 62.919 63.200 -0.232 0.000 0.963 111 S HN 0.799 nan 8.310 nan 0.000 0.540 112 G N 0.819 108.833 108.800 -1.311 0.000 2.525 112 G HA2 0.476 4.416 3.960 -0.032 0.000 0.287 112 G HA3 0.476 4.416 3.960 -0.032 0.000 0.287 112 G C -0.497 174.183 174.900 -0.367 0.000 1.350 112 G CA -0.818 43.858 45.100 -0.706 0.000 1.039 112 G HN 0.445 nan 8.290 nan 0.000 0.513 113 Q N -0.804 118.923 119.800 -0.122 0.000 2.392 113 Q HA 0.180 4.500 4.340 -0.032 0.000 0.262 113 Q C -0.026 175.816 176.000 -0.264 0.000 1.003 113 Q CA 0.258 55.934 55.803 -0.213 0.000 0.888 113 Q CB 1.032 29.700 28.738 -0.118 0.000 1.260 113 Q HN 0.348 nan 8.270 nan 0.000 0.435 114 R N 2.322 122.451 120.500 -0.619 0.000 4.390 114 R HA 0.213 4.534 4.340 -0.032 0.000 0.229 114 R C -1.058 174.957 176.300 -0.476 0.000 1.674 114 R CA 0.024 55.900 56.100 -0.374 0.000 1.526 114 R CB -0.124 30.068 30.300 -0.180 0.000 1.418 114 R HN 0.437 nan 8.270 nan 0.000 0.790 115 Y N -0.802 119.556 120.300 0.096 0.000 2.499 115 Y HA 0.128 4.659 4.550 -0.032 0.000 0.347 115 Y C 0.929 176.835 175.900 0.011 0.000 0.987 115 Y CA -1.324 56.805 58.100 0.048 0.000 1.044 115 Y CB 1.392 39.879 38.460 0.046 0.000 1.245 115 Y HN -0.004 nan 8.280 nan 0.000 0.461 116 L N 0.923 122.234 121.223 0.146 0.000 2.012 116 L HA -0.178 4.142 4.340 -0.032 0.000 0.210 116 L C 1.936 178.809 176.870 0.004 0.000 1.073 116 L CA 2.175 57.027 54.840 0.019 0.000 0.748 116 L CB -0.712 41.344 42.059 -0.005 0.000 0.891 116 L HN 0.725 nan 8.230 nan 0.000 0.431 117 S N -0.523 115.204 115.700 0.045 0.000 2.383 117 S HA -0.147 4.304 4.470 -0.032 0.000 0.229 117 S C 1.891 176.518 174.600 0.046 0.000 1.030 117 S CA 1.744 59.959 58.200 0.025 0.000 1.002 117 S CB -0.445 62.774 63.200 0.031 0.000 0.829 117 S HN 0.478 nan 8.310 nan 0.000 0.467 118 L N 0.667 121.951 121.223 0.102 0.000 2.109 118 L HA -0.026 4.294 4.340 -0.032 0.000 0.207 118 L C 2.234 179.146 176.870 0.071 0.000 1.086 118 L CA 0.697 55.624 54.840 0.145 0.000 0.760 118 L CB -0.572 41.631 42.059 0.240 0.000 0.910 118 L HN 0.195 nan 8.230 nan 0.000 0.437 119 V N -0.539 119.319 119.914 -0.093 0.000 2.453 119 V HA -0.230 3.871 4.120 -0.032 0.000 0.247 119 V C 2.069 178.120 176.094 -0.072 0.000 1.048 119 V CA 1.584 63.721 62.300 -0.273 0.000 1.049 119 V CB -0.467 31.132 31.823 -0.374 0.000 0.672 119 V HN 0.383 nan 8.190 nan 0.000 0.457 120 D N -0.138 120.212 120.400 -0.083 0.000 2.117 120 D HA -0.154 4.467 4.640 -0.032 0.000 0.197 120 D C 2.424 178.726 176.300 0.003 0.000 0.987 120 D CA 1.805 55.753 54.000 -0.087 0.000 0.829 120 D CB -0.202 40.534 40.800 -0.107 0.000 0.961 120 D HN 0.394 nan 8.370 nan 0.000 0.460 121 S N -0.660 115.068 115.700 0.047 0.000 2.383 121 S HA -0.157 4.293 4.470 -0.032 0.000 0.227 121 S C 1.838 176.540 174.600 0.170 0.000 1.026 121 S CA 0.573 58.830 58.200 0.096 0.000 0.981 121 S CB -0.428 62.826 63.200 0.089 0.000 0.818 121 S HN 0.264 nan 8.310 nan 0.000 0.472 122 F N 1.970 121.938 119.950 0.030 0.000 2.134 122 F HA -0.083 4.423 4.527 -0.035 0.000 0.299 122 F C 2.025 177.771 175.800 -0.090 0.000 1.097 122 F CA 1.475 59.492 58.000 0.028 0.000 1.264 122 F CB -0.506 38.553 39.000 0.099 0.000 1.001 122 F HN 0.040 nan 8.300 nan 0.000 0.479 123 V N 0.268 120.179 119.914 -0.006 0.000 2.255 123 V HA -0.342 3.758 4.120 -0.032 0.000 0.247 123 V C 2.222 178.251 176.094 -0.108 0.000 1.051 123 V CA 2.325 64.482 62.300 -0.238 0.000 1.018 123 V CB -1.022 30.654 31.823 -0.245 0.000 0.641 123 V HN 0.486 nan 8.190 nan 0.000 0.445 124 F N 0.650 120.511 119.950 -0.147 0.000 2.134 124 F HA -0.227 4.280 4.527 -0.033 0.000 0.299 124 F C 2.584 178.301 175.800 -0.138 0.000 1.097 124 F CA 2.007 59.941 58.000 -0.110 0.000 1.264 124 F CB -0.238 38.710 39.000 -0.086 0.000 1.001 124 F HN 0.160 nan 8.300 nan 0.000 0.479 125 Q N -0.426 119.350 119.800 -0.041 0.000 2.167 125 Q HA -0.180 4.141 4.340 -0.032 0.000 0.202 125 Q C 1.100 176.868 176.000 -0.387 0.000 0.970 125 Q CA 1.711 57.410 55.803 -0.174 0.000 0.855 125 Q CB -0.314 28.343 28.738 -0.135 0.000 0.911 125 Q HN 0.521 nan 8.270 nan 0.000 0.438 126 N N -0.687 117.700 118.700 -0.521 0.000 2.236 126 N HA 0.044 4.764 4.740 -0.032 0.000 0.196 126 N C -0.391 174.875 175.510 -0.407 0.000 1.114 126 N CA 0.058 52.661 53.050 -0.746 0.000 0.859 126 N CB 0.847 38.584 38.487 -1.251 0.000 0.982 126 N HN -0.027 nan 8.380 nan 0.000 0.493 127 T N 0.000 114.423 114.554 -0.219 0.000 3.816 127 T HA 0.000 4.331 4.350 -0.032 0.000 0.228 127 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 127 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 127 T HN 0.000 nan 8.240 nan 0.000 0.658