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 2ikk_1_B DATA FIRST_RESID 84 DATA SEQUENCE TENLYFXXXX XXXXXXXHHV LSHDIIPASK PIAEKLQIQP ESPVVELKRI DATA SEQUENCE LYNDDQPLTF EVTHYPLDLF PGIDTFIADG VSXHDILKQQ YKVVPTHNTK DATA SEQUENCE LLNVVYAQQE ESKYLDCDIG DALFEIDKTA FTSNDQPIYC SLFLXHTNRV DATA SEQUENCE TFTINS 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 84 T HA 0.000 nan 4.350 nan 0.000 0.228 84 T C 0.000 174.655 174.700 -0.074 0.000 1.109 84 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 84 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 85 E N 2.058 122.189 120.200 -0.115 0.000 2.397 85 E HA 0.295 4.665 4.350 0.033 0.000 0.293 85 E C -1.659 174.827 176.600 -0.190 0.000 0.930 85 E CA -0.883 55.447 56.400 -0.117 0.000 0.793 85 E CB 1.146 30.799 29.700 -0.079 0.000 1.259 85 E HN 0.205 nan 8.360 nan 0.000 0.406 86 N N 5.392 123.982 118.700 -0.183 0.000 2.414 86 N HA 0.236 4.996 4.740 0.033 0.000 0.256 86 N C -0.510 174.856 175.510 -0.240 0.000 1.029 86 N CA -0.425 52.471 53.050 -0.256 0.000 0.948 86 N CB 1.012 39.357 38.487 -0.237 0.000 1.102 86 N HN 0.491 nan 8.380 nan 0.000 0.496 87 L N 2.595 123.619 121.223 -0.332 0.000 2.312 87 L HA 0.337 4.697 4.340 0.033 0.000 0.281 87 L C 0.363 177.095 176.870 -0.230 0.000 1.070 87 L CA -0.552 54.165 54.840 -0.206 0.000 0.805 87 L CB 0.161 42.126 42.059 -0.157 0.000 1.174 87 L HN 0.457 nan 8.230 nan 0.000 0.434 88 Y N 2.779 123.001 120.300 -0.131 0.000 2.314 88 Y HA 0.271 4.842 4.550 0.035 0.000 0.334 88 Y C 0.312 176.196 175.900 -0.027 0.000 1.266 88 Y CA 0.727 58.778 58.100 -0.081 0.000 1.391 88 Y CB 0.966 39.420 38.460 -0.010 0.000 1.306 88 Y HN 0.358 nan 8.280 nan 0.000 0.558 102 H N 3.431 122.692 119.070 0.318 0.000 2.517 102 H HA 0.355 4.931 4.556 0.033 0.000 0.317 102 H C -0.816 174.583 175.328 0.118 0.000 1.080 102 H CA -0.369 55.804 56.048 0.208 0.000 1.301 102 H CB 0.834 30.762 29.762 0.277 0.000 1.425 102 H HN 0.242 nan 8.280 nan 0.000 0.471 103 V N 7.863 127.668 119.914 -0.181 0.000 2.427 103 V HA -0.045 4.095 4.120 0.033 0.000 0.268 103 V C 0.889 176.637 176.094 -0.576 0.000 1.046 103 V CA -0.248 61.884 62.300 -0.279 0.000 0.970 103 V CB 0.504 32.260 31.823 -0.112 0.000 1.001 103 V HN 0.720 nan 8.190 nan 0.000 0.476 104 L N 4.215 125.181 121.223 -0.430 0.000 2.049 104 L HA 0.106 4.466 4.340 0.033 0.000 0.203 104 L C 1.120 177.914 176.870 -0.127 0.000 1.074 104 L CA 1.476 56.118 54.840 -0.330 0.000 0.749 104 L CB -0.429 41.425 42.059 -0.342 0.000 0.907 104 L HN 0.959 nan 8.230 nan 0.000 0.439 105 S N -1.741 113.919 115.700 -0.066 0.000 2.615 105 S HA 0.569 5.059 4.470 0.033 0.000 0.268 105 S C -1.246 173.390 174.600 0.059 0.000 1.146 105 S CA -0.891 57.301 58.200 -0.015 0.000 0.818 105 S CB 1.897 65.089 63.200 -0.013 0.000 1.111 105 S HN 0.428 nan 8.310 nan 0.000 0.465 106 H N -0.271 118.774 119.070 -0.043 0.000 3.099 106 H HA 0.695 5.271 4.556 0.033 0.000 0.342 106 H C -2.386 172.932 175.328 -0.017 0.000 1.054 106 H CA -0.557 55.466 56.048 -0.042 0.000 1.328 106 H CB 1.365 31.101 29.762 -0.043 0.000 1.876 106 H HN 0.602 nan 8.280 nan 0.000 0.495 107 D N 3.326 123.718 120.400 -0.014 0.000 2.732 107 D HA 0.402 5.062 4.640 0.033 0.000 0.229 107 D C 0.176 176.499 176.300 0.037 0.000 1.152 107 D CA -0.549 53.432 54.000 -0.032 0.000 0.854 107 D CB 2.966 43.755 40.800 -0.019 0.000 1.590 107 D HN 0.489 nan 8.370 nan 0.000 0.468 108 I N 2.462 123.056 120.570 0.040 0.000 2.315 108 I HA 0.392 4.582 4.170 0.033 0.000 0.291 108 I C 0.247 176.394 176.117 0.050 0.000 1.006 108 I CA -0.523 60.813 61.300 0.061 0.000 1.265 108 I CB 0.572 38.608 38.000 0.060 0.000 1.387 108 I HN 0.231 nan 8.210 nan 0.000 0.475 109 I N 4.574 125.183 120.570 0.065 0.000 2.969 109 I HA 0.680 4.870 4.170 0.033 0.000 0.307 109 I C -2.897 173.253 176.117 0.055 0.000 1.149 109 I CA -2.784 58.551 61.300 0.058 0.000 1.008 109 I CB 2.193 40.236 38.000 0.071 0.000 1.232 109 I HN 0.166 nan 8.210 nan 0.000 0.435 110 P HA 0.210 nan 4.420 nan 0.000 0.271 110 P C -0.608 176.702 177.300 0.016 0.000 1.216 110 P CA -0.155 62.959 63.100 0.024 0.000 0.776 110 P CB 0.794 32.503 31.700 0.014 0.000 0.881 111 A N 2.897 125.717 122.820 -0.001 0.000 2.492 111 A HA 0.382 4.722 4.320 0.033 0.000 0.254 111 A C 0.836 178.387 177.584 -0.054 0.000 1.091 111 A CA 0.006 52.019 52.037 -0.040 0.000 0.768 111 A CB -0.609 18.364 19.000 -0.045 0.000 1.028 111 A HN 0.617 nan 8.150 nan 0.000 0.498 112 S N 2.854 118.502 115.700 -0.086 0.000 2.617 112 S HA 0.191 4.681 4.470 0.033 0.000 0.259 112 S C 1.006 175.563 174.600 -0.071 0.000 1.301 112 S CA -0.009 58.150 58.200 -0.069 0.000 0.984 112 S CB 0.589 63.741 63.200 -0.081 0.000 0.954 112 S HN 0.675 nan 8.310 nan 0.000 0.572 113 K N 1.234 121.603 120.400 -0.051 0.000 2.032 113 K HA -0.059 4.281 4.320 0.033 0.000 0.209 113 K C -0.685 175.880 176.600 -0.058 0.000 1.048 113 K CA 1.630 57.890 56.287 -0.045 0.000 0.927 113 K CB -1.270 31.212 32.500 -0.030 0.000 0.712 113 K HN 0.601 nan 8.250 nan 0.000 0.441 114 P HA -0.111 nan 4.420 nan 0.000 0.219 114 P C 1.373 178.607 177.300 -0.110 0.000 1.150 114 P CA 1.071 64.126 63.100 -0.075 0.000 0.814 114 P CB -0.020 31.638 31.700 -0.069 0.000 0.787 115 I N 0.762 121.235 120.570 -0.162 0.000 2.252 115 I HA -0.143 4.047 4.170 0.033 0.000 0.245 115 I C 2.536 178.571 176.117 -0.138 0.000 1.102 115 I CA 1.281 62.450 61.300 -0.219 0.000 1.385 115 I CB -1.940 35.837 38.000 -0.372 0.000 1.064 115 I HN -0.073 nan 8.210 nan 0.000 0.414 116 A N 0.094 122.853 122.820 -0.103 0.000 1.969 116 A HA -0.173 4.167 4.320 0.033 0.000 0.218 116 A C 2.169 179.719 177.584 -0.056 0.000 1.169 116 A CA 1.356 53.352 52.037 -0.069 0.000 0.635 116 A CB -0.387 18.582 19.000 -0.051 0.000 0.810 116 A HN 0.302 nan 8.150 nan 0.000 0.445 117 E N -0.181 119.985 120.200 -0.055 0.000 2.072 117 E HA -0.084 4.286 4.350 0.033 0.000 0.190 117 E C 1.987 178.565 176.600 -0.037 0.000 0.982 117 E CA 1.315 57.692 56.400 -0.038 0.000 0.803 117 E CB -0.182 29.499 29.700 -0.032 0.000 0.755 117 E HN 0.599 nan 8.360 nan 0.000 0.453 118 K N -0.207 120.157 120.400 -0.061 0.000 2.097 118 K HA 0.041 4.381 4.320 0.033 0.000 0.205 118 K C 1.536 178.079 176.600 -0.095 0.000 1.050 118 K CA 0.754 56.999 56.287 -0.070 0.000 0.938 118 K CB 0.051 32.487 32.500 -0.107 0.000 0.718 118 K HN 0.082 nan 8.250 nan 0.000 0.442 119 L N 0.607 121.773 121.223 -0.096 0.000 2.592 119 L HA 0.065 4.425 4.340 0.033 0.000 0.227 119 L C -0.179 176.653 176.870 -0.063 0.000 1.127 119 L CA -0.123 54.656 54.840 -0.102 0.000 0.884 119 L CB 0.166 42.176 42.059 -0.082 0.000 1.065 119 L HN 0.235 nan 8.230 nan 0.000 0.457 120 Q N 1.270 121.047 119.800 -0.038 0.000 2.452 120 Q HA -0.184 4.176 4.340 0.033 0.000 0.318 120 Q C -0.423 175.561 176.000 -0.027 0.000 1.386 120 Q CA 1.111 56.903 55.803 -0.018 0.000 0.872 120 Q CB -1.881 26.861 28.738 0.008 0.000 1.151 120 Q HN 0.699 nan 8.270 nan 0.000 0.417 121 I N -3.844 116.706 120.570 -0.033 0.000 3.108 121 I HA 0.474 4.664 4.170 0.033 0.000 0.312 121 I C 0.497 176.598 176.117 -0.027 0.000 1.095 121 I CA -1.551 59.729 61.300 -0.033 0.000 1.000 121 I CB 1.401 39.378 38.000 -0.039 0.000 1.229 121 I HN -0.049 nan 8.210 nan 0.000 0.454 122 Q N 1.472 121.258 119.800 -0.023 0.000 2.474 122 Q HA 0.234 4.594 4.340 0.033 0.000 0.256 122 Q C -2.298 173.691 176.000 -0.019 0.000 1.048 122 Q CA -1.311 54.481 55.803 -0.018 0.000 0.922 122 Q CB -0.351 28.379 28.738 -0.015 0.000 1.288 122 Q HN 0.394 nan 8.270 nan 0.000 0.484 123 P HA -0.135 nan 4.420 nan 0.000 0.265 123 P C -0.551 176.741 177.300 -0.013 0.000 1.187 123 P CA 0.635 63.725 63.100 -0.017 0.000 0.766 123 P CB 0.422 32.114 31.700 -0.013 0.000 0.820 124 E N -1.083 119.109 120.200 -0.014 0.000 3.170 124 E HA -0.178 4.192 4.350 0.033 0.000 0.284 124 E C -0.360 176.238 176.600 -0.002 0.000 0.967 124 E CA 0.853 57.248 56.400 -0.007 0.000 0.919 124 E CB -2.203 27.495 29.700 -0.003 0.000 1.469 124 E HN 0.426 nan 8.360 nan 0.000 0.444 125 S N 1.963 117.659 115.700 -0.007 0.000 2.568 125 S HA 0.166 4.657 4.470 0.033 0.000 0.282 125 S C -1.777 172.831 174.600 0.013 0.000 1.338 125 S CA -0.626 57.574 58.200 -0.001 0.000 1.045 125 S CB 0.678 63.872 63.200 -0.010 0.000 0.873 125 S HN 0.071 nan 8.310 nan 0.000 0.516 126 P HA 0.182 nan 4.420 nan 0.000 0.271 126 P C -0.688 176.647 177.300 0.058 0.000 1.226 126 P CA -0.212 62.911 63.100 0.038 0.000 0.765 126 P CB 0.430 32.151 31.700 0.036 0.000 0.835 127 V N 1.681 121.646 119.914 0.084 0.000 2.876 127 V HA 0.479 4.619 4.120 0.033 0.000 0.312 127 V C -0.292 175.888 176.094 0.143 0.000 1.085 127 V CA -1.158 61.218 62.300 0.128 0.000 0.945 127 V CB 2.029 33.946 31.823 0.157 0.000 1.017 127 V HN 0.179 nan 8.190 nan 0.000 0.428 128 V N 2.632 122.646 119.914 0.168 0.000 2.455 128 V HA 0.336 4.476 4.120 0.033 0.000 0.273 128 V C 0.416 176.550 176.094 0.068 0.000 1.045 128 V CA 0.077 62.466 62.300 0.149 0.000 0.976 128 V CB 0.922 32.855 31.823 0.183 0.000 0.993 128 V HN 1.075 nan 8.190 nan 0.000 0.475 129 E N 4.711 124.903 120.200 -0.014 0.000 2.035 129 E HA 0.382 4.752 4.350 0.033 0.000 0.271 129 E C -1.025 175.480 176.600 -0.158 0.000 0.953 129 E CA -0.757 55.488 56.400 -0.258 0.000 0.777 129 E CB 1.084 30.687 29.700 -0.161 0.000 1.104 129 E HN 0.581 nan 8.360 nan 0.000 0.408 130 L N 4.999 126.099 121.223 -0.205 0.000 2.265 130 L HA 0.386 4.746 4.340 0.033 0.000 0.289 130 L C -1.143 175.606 176.870 -0.202 0.000 1.033 130 L CA -0.251 54.525 54.840 -0.105 0.000 0.814 130 L CB 0.824 42.867 42.059 -0.026 0.000 1.203 130 L HN 0.315 nan 8.230 nan 0.000 0.423 131 K N 6.339 126.655 120.400 -0.141 0.000 2.235 131 K HA 0.619 4.960 4.320 0.033 0.000 0.266 131 K C -0.752 175.766 176.600 -0.137 0.000 0.980 131 K CA -0.609 55.581 56.287 -0.162 0.000 0.849 131 K CB 1.712 34.185 32.500 -0.045 0.000 1.098 131 K HN 0.584 nan 8.250 nan 0.000 0.445 132 R N 1.966 122.393 120.500 -0.122 0.000 2.744 132 R HA 0.461 4.821 4.340 0.033 0.000 0.279 132 R C -1.180 175.183 176.300 0.106 0.000 0.977 132 R CA -1.156 54.920 56.100 -0.040 0.000 0.906 132 R CB 1.821 32.082 30.300 -0.064 0.000 1.197 132 R HN 0.461 nan 8.270 nan 0.000 0.463 133 I N 2.672 123.325 120.570 0.138 0.000 2.378 133 I HA 0.281 4.471 4.170 0.033 0.000 0.291 133 I C -1.287 174.900 176.117 0.118 0.000 0.992 133 I CA -0.894 60.461 61.300 0.091 0.000 1.154 133 I CB 1.461 39.413 38.000 -0.081 0.000 1.315 133 I HN 0.473 nan 8.210 nan 0.000 0.448 134 L N 9.006 130.256 121.223 0.044 0.000 2.275 134 L HA 0.531 4.891 4.340 0.033 0.000 0.288 134 L C -1.522 175.279 176.870 -0.116 0.000 1.046 134 L CA 0.155 54.975 54.840 -0.033 0.000 0.805 134 L CB 0.550 42.532 42.059 -0.129 0.000 1.193 134 L HN 0.518 nan 8.230 nan 0.000 0.426 135 Y N 3.893 124.222 120.300 0.049 0.000 2.496 135 Y HA 0.568 5.139 4.550 0.035 0.000 0.331 135 Y C 0.324 176.232 175.900 0.013 0.000 1.140 135 Y CA -0.527 57.600 58.100 0.045 0.000 1.166 135 Y CB 1.574 40.063 38.460 0.047 0.000 1.249 135 Y HN 0.691 nan 8.280 nan 0.000 0.479 136 N N 0.995 119.808 118.700 0.189 0.000 3.506 136 N HA 0.068 4.828 4.740 0.033 0.000 0.174 136 N C -1.455 174.105 175.510 0.083 0.000 1.488 136 N CA -0.165 52.942 53.050 0.096 0.000 0.834 136 N CB 0.039 38.552 38.487 0.044 0.000 1.677 136 N HN 0.750 nan 8.380 nan 0.000 0.654 137 D N -0.579 119.875 120.400 0.089 0.000 3.094 137 D HA 0.159 4.819 4.640 0.033 0.000 0.267 137 D C 0.582 176.931 176.300 0.081 0.000 1.542 137 D CA 0.049 54.093 54.000 0.074 0.000 1.157 137 D CB 0.033 40.853 40.800 0.032 0.000 1.098 137 D HN 0.131 nan 8.370 nan 0.000 0.340 138 D N -0.496 119.930 120.400 0.043 0.000 2.342 138 D HA 0.029 4.689 4.640 0.033 0.000 0.221 138 D C -0.374 176.030 176.300 0.173 0.000 1.101 138 D CA -0.140 53.863 54.000 0.005 0.000 0.837 138 D CB 0.039 40.802 40.800 -0.062 0.000 0.938 138 D HN 0.270 nan 8.370 nan 0.000 0.508 139 Q N 1.117 121.035 119.800 0.196 0.000 2.296 139 Q HA 0.310 4.670 4.340 0.033 0.000 0.257 139 Q C -2.405 173.745 176.000 0.250 0.000 0.942 139 Q CA -2.136 53.778 55.803 0.184 0.000 0.939 139 Q CB 1.281 30.070 28.738 0.085 0.000 1.198 139 Q HN -0.069 nan 8.270 nan 0.000 0.429 140 P HA -0.078 nan 4.420 nan 0.000 0.262 140 P C -0.517 176.764 177.300 -0.031 0.000 1.199 140 P CA 0.131 63.157 63.100 -0.124 0.000 0.763 140 P CB 0.758 32.405 31.700 -0.089 0.000 0.790 141 L N 3.668 124.862 121.223 -0.047 0.000 2.433 141 L HA 0.302 4.662 4.340 0.033 0.000 0.200 141 L C 0.287 177.205 176.870 0.080 0.000 1.059 141 L CA 1.823 56.680 54.840 0.028 0.000 0.835 141 L CB -0.005 42.067 42.059 0.022 0.000 1.076 141 L HN 0.185 nan 8.230 nan 0.000 0.481 142 T N 0.056 114.658 114.554 0.080 0.000 2.881 142 T HA 0.335 4.705 4.350 0.033 0.000 0.290 142 T C -1.511 173.339 174.700 0.251 0.000 1.000 142 T CA -0.147 62.072 62.100 0.197 0.000 0.978 142 T CB 1.639 70.634 68.868 0.213 0.000 0.997 142 T HN -0.026 nan 8.240 nan 0.000 0.443 143 F N 3.424 123.446 119.950 0.120 0.000 2.361 143 F HA 0.552 5.098 4.527 0.032 0.000 0.364 143 F C 0.039 175.888 175.800 0.082 0.000 1.117 143 F CA -1.379 56.661 58.000 0.067 0.000 1.071 143 F CB 0.717 39.765 39.000 0.079 0.000 1.188 143 F HN 0.557 nan 8.300 nan 0.000 0.464 144 E N 5.476 125.481 120.200 -0.325 0.000 2.183 144 E HA 0.604 4.974 4.350 0.033 0.000 0.271 144 E C -1.863 174.316 176.600 -0.702 0.000 0.919 144 E CA -0.726 55.407 56.400 -0.446 0.000 0.781 144 E CB 1.913 31.539 29.700 -0.123 0.000 1.140 144 E HN 0.501 nan 8.360 nan 0.000 0.402 145 V N 3.975 123.478 119.914 -0.685 0.000 2.447 145 V HA 0.329 4.469 4.120 0.033 0.000 0.292 145 V C -0.440 175.362 176.094 -0.487 0.000 1.021 145 V CA -0.603 61.366 62.300 -0.551 0.000 0.850 145 V CB 1.782 33.347 31.823 -0.430 0.000 1.005 145 V HN 0.729 nan 8.190 nan 0.000 0.426 146 T N 3.598 117.845 114.554 -0.511 0.000 2.887 146 T HA 0.657 5.027 4.350 0.033 0.000 0.288 146 T C -1.051 173.257 174.700 -0.653 0.000 1.021 146 T CA -0.499 61.293 62.100 -0.514 0.000 1.000 146 T CB 1.299 69.837 68.868 -0.549 0.000 1.034 146 T HN 0.720 nan 8.240 nan 0.000 0.467 147 H N 0.605 119.429 119.070 -0.411 0.000 2.529 147 H HA 0.512 5.088 4.556 0.033 0.000 0.348 147 H C -1.291 173.816 175.328 -0.369 0.000 1.079 147 H CA -0.403 55.482 56.048 -0.272 0.000 1.198 147 H CB 0.927 30.602 29.762 -0.145 0.000 1.521 147 H HN 0.517 nan 8.280 nan 0.000 0.514 148 Y N 2.945 123.294 120.300 0.082 0.000 2.341 148 Y HA 0.304 4.875 4.550 0.035 0.000 0.338 148 Y C -2.303 173.685 175.900 0.146 0.000 0.965 148 Y CA -2.908 55.266 58.100 0.123 0.000 1.108 148 Y CB 1.680 40.151 38.460 0.018 0.000 1.180 148 Y HN 0.507 nan 8.280 nan 0.000 0.458 149 P HA 0.011 nan 4.420 nan 0.000 0.276 149 P C 0.401 177.754 177.300 0.089 0.000 1.264 149 P CA -0.179 62.989 63.100 0.113 0.000 0.769 149 P CB 1.262 32.962 31.700 0.001 0.000 0.840 150 L N 2.961 124.232 121.223 0.081 0.000 2.191 150 L HA -0.115 4.245 4.340 0.033 0.000 0.212 150 L C 1.639 178.506 176.870 -0.006 0.000 1.103 150 L CA 1.780 56.658 54.840 0.065 0.000 0.769 150 L CB -1.284 40.817 42.059 0.069 0.000 0.908 150 L HN 0.339 nan 8.230 nan 0.000 0.438 151 D N -0.902 119.471 120.400 -0.044 0.000 2.219 151 D HA -0.144 4.516 4.640 0.033 0.000 0.205 151 D C 2.187 178.386 176.300 -0.167 0.000 0.970 151 D CA 0.816 54.771 54.000 -0.074 0.000 0.851 151 D CB 0.390 41.154 40.800 -0.061 0.000 0.943 151 D HN 0.231 nan 8.370 nan 0.000 0.488 152 L N -0.800 120.218 121.223 -0.342 0.000 2.162 152 L HA 0.011 4.371 4.340 0.033 0.000 0.205 152 L C 0.497 176.866 176.870 -0.834 0.000 1.086 152 L CA 0.938 55.364 54.840 -0.691 0.000 0.778 152 L CB 0.040 41.422 42.059 -1.127 0.000 0.928 152 L HN -0.110 nan 8.230 nan 0.000 0.446 153 F N 0.325 120.154 119.950 -0.203 0.000 2.523 153 F HA 0.381 4.928 4.527 0.033 0.000 0.322 153 F C -2.212 173.500 175.800 -0.147 0.000 1.361 153 F CA -3.402 54.265 58.000 -0.554 0.000 1.151 153 F CB -0.448 38.068 39.000 -0.808 0.000 1.391 153 F HN -0.141 nan 8.300 nan 0.000 0.566 154 P HA 0.143 nan 4.420 nan 0.000 0.265 154 P C 1.008 178.492 177.300 0.306 0.000 1.193 154 P CA 0.971 64.191 63.100 0.200 0.000 0.765 154 P CB 1.163 32.956 31.700 0.155 0.000 0.823 155 G N 3.180 112.107 108.800 0.211 0.000 2.184 155 G HA2 -0.349 3.631 3.960 0.033 0.000 0.264 155 G HA3 -0.349 3.631 3.960 0.033 0.000 0.264 155 G C 0.819 175.897 174.900 0.297 0.000 0.975 155 G CA 0.242 45.466 45.100 0.207 0.000 0.642 155 G HN 0.565 nan 8.290 nan 0.000 0.536 156 I N 1.361 122.126 120.570 0.324 0.000 2.454 156 I HA -0.151 4.040 4.170 0.033 0.000 0.254 156 I C 2.601 178.808 176.117 0.150 0.000 1.156 156 I CA 2.197 63.681 61.300 0.307 0.000 1.433 156 I CB -0.123 37.831 38.000 -0.077 0.000 1.082 156 I HN 0.451 nan 8.210 nan 0.000 0.432 157 D N -0.148 120.291 120.400 0.064 0.000 2.182 157 D HA -0.266 4.394 4.640 0.033 0.000 0.201 157 D C 1.944 178.185 176.300 -0.099 0.000 0.986 157 D CA 1.884 55.872 54.000 -0.019 0.000 0.847 157 D CB -1.065 39.800 40.800 0.109 0.000 0.942 157 D HN 0.469 nan 8.370 nan 0.000 0.467 158 T N -2.320 112.179 114.554 -0.092 0.000 3.007 158 T HA -0.084 4.286 4.350 0.033 0.000 0.270 158 T C 1.651 176.138 174.700 -0.356 0.000 1.107 158 T CA 0.311 62.264 62.100 -0.244 0.000 1.118 158 T CB -0.789 67.877 68.868 -0.337 0.000 0.889 158 T HN 0.085 nan 8.240 nan 0.000 0.506 159 F N 0.975 120.852 119.950 -0.122 0.000 2.789 159 F HA 0.467 5.014 4.527 0.033 0.000 0.300 159 F C 1.022 176.711 175.800 -0.186 0.000 1.132 159 F CA -0.778 57.142 58.000 -0.132 0.000 1.404 159 F CB -0.224 38.703 39.000 -0.121 0.000 1.114 159 F HN 0.144 nan 8.300 nan 0.000 0.584 160 I N 1.079 121.565 120.570 -0.140 0.000 2.496 160 I HA 0.389 4.579 4.170 0.033 0.000 0.285 160 I C 0.290 176.292 176.117 -0.193 0.000 1.080 160 I CA -0.157 60.987 61.300 -0.261 0.000 1.404 160 I CB 0.375 38.034 38.000 -0.569 0.000 1.403 160 I HN 0.049 nan 8.210 nan 0.000 0.539 161 A N 4.930 127.684 122.820 -0.110 0.000 2.566 161 A HA 0.361 4.701 4.320 0.033 0.000 0.290 161 A C -1.379 176.196 177.584 -0.015 0.000 1.071 161 A CA -0.829 51.183 52.037 -0.041 0.000 0.658 161 A CB 0.843 19.836 19.000 -0.011 0.000 1.285 161 A HN 0.533 nan 8.150 nan 0.000 0.427 162 D N 0.512 120.932 120.400 0.034 0.000 2.531 162 D HA 0.396 5.056 4.640 0.033 0.000 0.239 162 D C 1.374 177.707 176.300 0.055 0.000 1.144 162 D CA 2.442 56.486 54.000 0.072 0.000 0.869 162 D CB 0.613 41.490 40.800 0.130 0.000 1.160 162 D HN 1.734 nan 8.370 nan 0.000 0.484 163 G N 1.393 110.231 108.800 0.063 0.000 2.176 163 G HA2 -0.250 3.730 3.960 0.033 0.000 0.253 163 G HA3 -0.250 3.730 3.960 0.033 0.000 0.253 163 G C 0.347 175.268 174.900 0.036 0.000 0.979 163 G CA 0.131 45.270 45.100 0.066 0.000 0.641 163 G HN 0.527 nan 8.290 nan 0.000 0.530 164 V N 1.500 121.414 119.914 0.000 0.000 2.498 164 V HA 0.619 4.759 4.120 0.033 0.000 0.279 164 V C 1.129 177.202 176.094 -0.035 0.000 1.048 164 V CA 0.514 62.803 62.300 -0.019 0.000 0.967 164 V CB 1.477 33.279 31.823 -0.036 0.000 0.988 164 V HN 0.603 nan 8.190 nan 0.000 0.473 168 D N 1.349 121.759 120.400 0.016 0.000 2.117 168 D HA -0.081 4.580 4.640 0.033 0.000 0.198 168 D C 1.984 178.212 176.300 -0.120 0.000 0.982 168 D CA 0.930 54.909 54.000 -0.034 0.000 0.828 168 D CB 0.123 40.907 40.800 -0.027 0.000 0.967 168 D HN 0.240 nan 8.370 nan 0.000 0.464 169 I N 0.933 121.384 120.570 -0.200 0.000 2.127 169 I HA -0.229 3.961 4.170 0.033 0.000 0.241 169 I C 2.572 178.537 176.117 -0.254 0.000 1.075 169 I CA 0.886 61.980 61.300 -0.342 0.000 1.334 169 I CB -1.156 36.585 38.000 -0.431 0.000 1.040 169 I HN 0.076 nan 8.210 nan 0.000 0.405 170 L N 0.266 121.350 121.223 -0.232 0.000 2.013 170 L HA -0.270 4.090 4.340 0.033 0.000 0.212 170 L C 2.657 179.521 176.870 -0.010 0.000 1.073 170 L CA 1.712 56.459 54.840 -0.155 0.000 0.753 170 L CB -0.651 41.227 42.059 -0.301 0.000 0.890 170 L HN 0.272 nan 8.230 nan 0.000 0.432 171 K N -0.131 120.250 120.400 -0.032 0.000 2.025 171 K HA -0.199 4.141 4.320 0.033 0.000 0.207 171 K C 2.150 178.729 176.600 -0.036 0.000 1.049 171 K CA 1.488 57.775 56.287 -0.000 0.000 0.933 171 K CB 0.032 32.538 32.500 0.010 0.000 0.714 171 K HN 0.332 nan 8.250 nan 0.000 0.438 172 Q N -0.505 119.238 119.800 -0.094 0.000 2.062 172 Q HA -0.082 4.278 4.340 0.033 0.000 0.196 172 Q C 2.200 178.087 176.000 -0.189 0.000 0.967 172 Q CA 0.947 56.679 55.803 -0.119 0.000 0.832 172 Q CB 0.192 28.855 28.738 -0.126 0.000 0.899 172 Q HN 0.271 nan 8.270 nan 0.000 0.442 173 Q N -0.927 118.674 119.800 -0.333 0.000 2.269 173 Q HA -0.022 4.338 4.340 0.033 0.000 0.201 173 Q C 0.671 176.284 176.000 -0.645 0.000 0.946 173 Q CA 1.188 56.633 55.803 -0.596 0.000 0.877 173 Q CB 0.430 28.529 28.738 -1.064 0.000 0.963 173 Q HN 0.518 nan 8.270 nan 0.000 0.472 174 Y N -0.431 119.825 120.300 -0.074 0.000 2.563 174 Y HA 0.173 4.743 4.550 0.034 0.000 0.250 174 Y C 0.077 176.012 175.900 0.059 0.000 1.126 174 Y CA -0.586 57.538 58.100 0.039 0.000 1.231 174 Y CB 0.980 39.530 38.460 0.150 0.000 1.288 174 Y HN -0.160 nan 8.280 nan 0.000 0.537 175 K N -0.236 120.233 120.400 0.116 0.000 3.129 175 K HA -0.127 4.213 4.320 0.033 0.000 0.273 175 K C -0.836 175.837 176.600 0.123 0.000 1.123 175 K CA 0.338 56.677 56.287 0.088 0.000 0.800 175 K CB -2.435 30.106 32.500 0.069 0.000 1.238 175 K HN 0.156 nan 8.250 nan 0.000 0.492 176 V N 0.740 120.744 119.914 0.150 0.000 2.459 176 V HA 0.552 4.693 4.120 0.033 0.000 0.295 176 V C 0.194 176.360 176.094 0.119 0.000 1.029 176 V CA -0.915 61.482 62.300 0.162 0.000 0.874 176 V CB 2.345 34.326 31.823 0.263 0.000 0.985 176 V HN 0.024 nan 8.190 nan 0.000 0.438 177 V N 6.762 126.750 119.914 0.123 0.000 2.638 177 V HA 0.467 4.607 4.120 0.033 0.000 0.306 177 V C -2.409 173.770 176.094 0.143 0.000 1.052 177 V CA -1.853 60.526 62.300 0.131 0.000 0.885 177 V CB 2.365 34.251 31.823 0.104 0.000 0.999 177 V HN 0.740 nan 8.190 nan 0.000 0.424 178 P HA 0.228 nan 4.420 nan 0.000 0.271 178 P C 0.590 177.967 177.300 0.128 0.000 1.218 178 P CA -0.007 63.174 63.100 0.135 0.000 0.780 178 P CB 0.832 32.630 31.700 0.163 0.000 0.901 179 T N -2.507 112.129 114.554 0.136 0.000 2.969 179 T HA 0.119 4.490 4.350 0.033 0.000 0.250 179 T C 0.607 175.473 174.700 0.276 0.000 1.021 179 T CA 0.282 62.501 62.100 0.198 0.000 1.003 179 T CB -0.309 68.709 68.868 0.251 0.000 1.040 179 T HN 0.684 nan 8.240 nan 0.000 0.492 180 H N 0.485 119.620 119.070 0.108 0.000 2.967 180 H HA 0.633 5.208 4.556 0.033 0.000 0.318 180 H C -1.823 173.616 175.328 0.185 0.000 1.375 180 H CA -1.135 54.970 56.048 0.095 0.000 1.132 180 H CB 0.817 30.593 29.762 0.024 0.000 1.848 180 H HN 0.323 nan 8.280 nan 0.000 0.524 181 N N -0.535 118.281 118.700 0.194 0.000 2.396 181 N HA 0.405 5.165 4.740 0.033 0.000 0.275 181 N C -1.681 173.936 175.510 0.179 0.000 1.218 181 N CA -0.596 52.555 53.050 0.168 0.000 0.812 181 N CB 2.634 41.158 38.487 0.062 0.000 1.592 181 N HN 0.614 nan 8.380 nan 0.000 0.480 182 T N 0.623 115.299 114.554 0.203 0.000 2.792 182 T HA 0.495 4.865 4.350 0.033 0.000 0.280 182 T C -1.182 173.543 174.700 0.042 0.000 0.990 182 T CA -0.569 61.612 62.100 0.135 0.000 0.960 182 T CB 0.402 69.427 68.868 0.261 0.000 0.939 182 T HN 0.434 nan 8.240 nan 0.000 0.439 183 K N 3.454 123.830 120.400 -0.040 0.000 2.427 183 K HA 0.612 4.952 4.320 0.033 0.000 0.252 183 K C -1.142 175.369 176.600 -0.147 0.000 0.931 183 K CA -0.912 55.312 56.287 -0.104 0.000 0.793 183 K CB 2.046 34.417 32.500 -0.215 0.000 1.211 183 K HN 0.298 nan 8.250 nan 0.000 0.426 184 L N 3.381 124.535 121.223 -0.116 0.000 2.346 184 L HA 0.529 4.889 4.340 0.033 0.000 0.274 184 L C -0.975 175.818 176.870 -0.127 0.000 1.007 184 L CA -1.162 53.612 54.840 -0.110 0.000 0.818 184 L CB 1.509 43.539 42.059 -0.049 0.000 1.284 184 L HN 0.487 nan 8.230 nan 0.000 0.424 185 L N 3.250 124.394 121.223 -0.132 0.000 2.349 185 L HA 0.525 4.885 4.340 0.033 0.000 0.278 185 L C -0.932 175.950 176.870 0.021 0.000 0.996 185 L CA 0.058 54.846 54.840 -0.087 0.000 0.825 185 L CB 1.526 43.469 42.059 -0.193 0.000 1.243 185 L HN 0.615 nan 8.230 nan 0.000 0.412 186 N N 2.232 120.981 118.700 0.081 0.000 2.629 186 N HA 0.734 5.495 4.740 0.033 0.000 0.279 186 N C -1.661 173.923 175.510 0.125 0.000 1.344 186 N CA -0.752 52.353 53.050 0.092 0.000 0.789 186 N CB 2.287 40.806 38.487 0.055 0.000 1.508 186 N HN 0.318 nan 8.380 nan 0.000 0.516 187 V N 1.357 121.297 119.914 0.044 0.000 2.483 187 V HA 0.631 4.771 4.120 0.033 0.000 0.295 187 V C -0.123 175.841 176.094 -0.217 0.000 1.035 187 V CA -0.480 61.744 62.300 -0.126 0.000 0.896 187 V CB 1.254 32.959 31.823 -0.197 0.000 0.986 187 V HN 0.526 nan 8.190 nan 0.000 0.447 188 V N 2.546 122.245 119.914 -0.358 0.000 3.164 188 V HA 0.722 4.862 4.120 0.033 0.000 0.313 188 V C -1.703 173.956 176.094 -0.725 0.000 1.188 188 V CA -0.951 61.154 62.300 -0.326 0.000 1.058 188 V CB 2.293 34.079 31.823 -0.062 0.000 1.110 188 V HN 0.621 nan 8.190 nan 0.000 0.453 189 Y N 0.514 120.823 120.300 0.015 0.000 2.338 189 Y HA 0.787 5.348 4.550 0.018 0.000 0.333 189 Y C 0.671 176.587 175.900 0.026 0.000 0.968 189 Y CA -0.157 57.945 58.100 0.003 0.000 1.123 189 Y CB 1.688 40.147 38.460 -0.002 0.000 1.165 189 Y HN 1.082 nan 8.280 nan 0.000 0.452 190 A N 3.959 126.842 122.820 0.104 0.000 2.567 190 A HA 0.164 4.504 4.320 0.033 0.000 0.240 190 A C 0.018 177.662 177.584 0.100 0.000 1.053 190 A CA 0.154 52.250 52.037 0.098 0.000 0.755 190 A CB 0.112 19.166 19.000 0.089 0.000 0.978 190 A HN 0.873 nan 8.150 nan 0.000 0.507 191 Q N 0.235 120.087 119.800 0.086 0.000 2.427 191 Q HA 0.277 4.637 4.340 0.033 0.000 0.232 191 Q C 1.217 177.235 176.000 0.030 0.000 1.018 191 Q CA -0.622 55.219 55.803 0.064 0.000 0.965 191 Q CB 0.676 29.458 28.738 0.073 0.000 1.232 191 Q HN 0.899 nan 8.270 nan 0.000 0.510 192 Q N 0.727 120.533 119.800 0.011 0.000 2.077 192 Q HA -0.299 4.061 4.340 0.033 0.000 0.206 192 Q C 1.720 177.672 176.000 -0.080 0.000 0.989 192 Q CA 2.199 57.984 55.803 -0.030 0.000 0.853 192 Q CB 0.069 28.790 28.738 -0.027 0.000 0.907 192 Q HN 0.651 nan 8.270 nan 0.000 0.418 193 E N -0.457 119.708 120.200 -0.057 0.000 2.051 193 E HA -0.239 4.131 4.350 0.033 0.000 0.192 193 E C 1.720 178.201 176.600 -0.198 0.000 0.991 193 E CA 1.530 57.854 56.400 -0.127 0.000 0.799 193 E CB 0.110 29.843 29.700 0.056 0.000 0.748 193 E HN 0.402 nan 8.360 nan 0.000 0.449 194 E N 0.051 120.224 120.200 -0.046 0.000 2.106 194 E HA -0.152 4.218 4.350 0.033 0.000 0.192 194 E C 2.131 178.694 176.600 -0.062 0.000 0.984 194 E CA 1.317 57.696 56.400 -0.035 0.000 0.806 194 E CB -0.154 29.623 29.700 0.128 0.000 0.750 194 E HN 0.274 nan 8.360 nan 0.000 0.458 195 S N 0.736 116.408 115.700 -0.046 0.000 2.383 195 S HA -0.226 4.265 4.470 0.033 0.000 0.227 195 S C 1.983 176.527 174.600 -0.094 0.000 1.026 195 S CA 1.360 59.539 58.200 -0.034 0.000 0.981 195 S CB -0.126 63.064 63.200 -0.016 0.000 0.818 195 S HN 0.192 nan 8.310 nan 0.000 0.472 196 K N -0.144 120.136 120.400 -0.200 0.000 1.985 196 K HA -0.135 4.205 4.320 0.033 0.000 0.210 196 K C 1.844 178.302 176.600 -0.237 0.000 1.047 196 K CA 1.720 57.836 56.287 -0.285 0.000 0.932 196 K CB -0.424 31.762 32.500 -0.522 0.000 0.716 196 K HN 0.448 nan 8.250 nan 0.000 0.439 197 Y N 0.616 120.776 120.300 -0.233 0.000 2.395 197 Y HA 0.032 4.601 4.550 0.032 0.000 0.293 197 Y C 1.758 177.542 175.900 -0.194 0.000 1.123 197 Y CA 0.622 58.554 58.100 -0.280 0.000 1.227 197 Y CB 0.087 38.149 38.460 -0.663 0.000 1.012 197 Y HN 0.037 nan 8.280 nan 0.000 0.552 198 L N -0.310 120.908 121.223 -0.008 0.000 2.592 198 L HA 0.036 4.396 4.340 0.033 0.000 0.227 198 L C 0.122 177.006 176.870 0.022 0.000 1.127 198 L CA 0.333 55.192 54.840 0.032 0.000 0.884 198 L CB -0.107 42.005 42.059 0.088 0.000 1.065 198 L HN 0.089 nan 8.230 nan 0.000 0.457 199 D N 0.823 121.229 120.400 0.009 0.000 2.737 199 D HA -0.187 4.474 4.640 0.033 0.000 0.238 199 D C -0.305 175.980 176.300 -0.025 0.000 1.157 199 D CA 0.736 54.736 54.000 -0.000 0.000 0.694 199 D CB -0.935 39.879 40.800 0.024 0.000 1.021 199 D HN 0.458 nan 8.370 nan 0.000 0.420 200 C N -0.936 118.361 119.300 -0.005 0.000 3.308 200 C HA 0.828 5.308 4.460 0.033 0.000 0.360 200 C C -0.243 174.766 174.990 0.032 0.000 1.695 200 C CA -0.995 58.028 59.018 0.009 0.000 1.366 200 C CB 1.511 29.321 27.740 0.116 0.000 2.121 200 C HN 0.267 nan 8.230 nan 0.000 0.442 201 D N 0.685 121.124 120.400 0.065 0.000 2.225 201 D HA 0.473 5.133 4.640 0.033 0.000 0.249 201 D C 0.096 176.434 176.300 0.064 0.000 1.052 201 D CA 0.049 54.080 54.000 0.052 0.000 0.909 201 D CB 1.208 42.040 40.800 0.053 0.000 1.186 201 D HN 0.566 nan 8.370 nan 0.000 0.431 202 I N 0.969 121.564 120.570 0.042 0.000 2.845 202 I HA 0.014 4.204 4.170 0.033 0.000 0.296 202 I C 1.696 177.854 176.117 0.069 0.000 1.216 202 I CA 1.058 62.388 61.300 0.049 0.000 1.438 202 I CB 0.212 38.230 38.000 0.030 0.000 1.342 202 I HN 0.758 nan 8.210 nan 0.000 0.577 203 G N 3.808 112.667 108.800 0.099 0.000 2.213 203 G HA2 -0.220 3.760 3.960 0.033 0.000 0.236 203 G HA3 -0.220 3.760 3.960 0.033 0.000 0.236 203 G C 0.038 175.055 174.900 0.196 0.000 0.991 203 G CA -0.308 44.870 45.100 0.129 0.000 0.629 203 G HN 0.597 nan 8.290 nan 0.000 0.517 204 D N 1.395 121.879 120.400 0.140 0.000 2.423 204 D HA 0.530 5.190 4.640 0.033 0.000 0.238 204 D C 0.911 177.204 176.300 -0.012 0.000 1.142 204 D CA 0.895 54.950 54.000 0.093 0.000 0.884 204 D CB 1.081 41.964 40.800 0.139 0.000 1.199 204 D HN 0.770 nan 8.370 nan 0.000 0.438 205 A N 2.582 125.312 122.820 -0.151 0.000 2.440 205 A HA 0.471 4.811 4.320 0.033 0.000 0.251 205 A C -0.227 177.038 177.584 -0.532 0.000 1.089 205 A CA -0.133 51.640 52.037 -0.440 0.000 0.779 205 A CB 0.025 18.826 19.000 -0.331 0.000 1.022 205 A HN 0.526 nan 8.150 nan 0.000 0.492 206 L N 1.711 122.638 121.223 -0.493 0.000 2.401 206 L HA 0.515 4.875 4.340 0.033 0.000 0.266 206 L C -1.009 175.701 176.870 -0.266 0.000 0.991 206 L CA -0.664 53.992 54.840 -0.308 0.000 0.818 206 L CB 1.789 43.798 42.059 -0.082 0.000 1.321 206 L HN 0.617 nan 8.230 nan 0.000 0.413 207 F N 0.944 120.915 119.950 0.036 0.000 2.443 207 F HA 0.256 4.799 4.527 0.026 0.000 0.353 207 F C 0.633 176.510 175.800 0.129 0.000 1.101 207 F CA -0.130 57.949 58.000 0.131 0.000 1.226 207 F CB 0.686 39.903 39.000 0.361 0.000 1.140 207 F HN 0.425 nan 8.300 nan 0.000 0.557 208 E N 3.902 124.277 120.200 0.292 0.000 2.155 208 E HA 0.361 4.731 4.350 0.033 0.000 0.264 208 E C -1.319 175.390 176.600 0.182 0.000 0.886 208 E CA -0.587 55.936 56.400 0.205 0.000 0.752 208 E CB 0.870 30.636 29.700 0.110 0.000 1.133 208 E HN 0.376 nan 8.360 nan 0.000 0.414 209 I N 3.983 124.687 120.570 0.223 0.000 2.321 209 I HA 0.181 4.371 4.170 0.033 0.000 0.291 209 I C -0.224 175.993 176.117 0.167 0.000 0.998 209 I CA -0.460 60.938 61.300 0.163 0.000 1.227 209 I CB 1.226 39.370 38.000 0.240 0.000 1.368 209 I HN 0.572 nan 8.210 nan 0.000 0.466 210 D N 7.616 128.052 120.400 0.060 0.000 2.392 210 D HA 0.227 4.887 4.640 0.033 0.000 0.228 210 D C -0.498 175.816 176.300 0.024 0.000 1.074 210 D CA -0.309 53.706 54.000 0.025 0.000 0.838 210 D CB 1.129 41.927 40.800 -0.002 0.000 1.067 210 D HN 0.438 nan 8.370 nan 0.000 0.511 211 K N 2.531 122.957 120.400 0.043 0.000 2.270 211 K HA 0.503 4.843 4.320 0.033 0.000 0.255 211 K C -1.202 175.363 176.600 -0.059 0.000 0.936 211 K CA -0.518 55.800 56.287 0.051 0.000 0.809 211 K CB 1.366 33.993 32.500 0.211 0.000 1.131 211 K HN 0.252 nan 8.250 nan 0.000 0.427 212 T N 2.020 116.506 114.554 -0.114 0.000 2.812 212 T HA 0.541 4.911 4.350 0.033 0.000 0.282 212 T C -0.992 173.391 174.700 -0.528 0.000 0.990 212 T CA -0.637 61.243 62.100 -0.366 0.000 0.960 212 T CB 1.550 70.200 68.868 -0.363 0.000 0.948 212 T HN 0.661 nan 8.240 nan 0.000 0.438 213 A N 3.081 125.379 122.820 -0.869 0.000 2.312 213 A HA 0.916 5.256 4.320 0.033 0.000 0.328 213 A C -1.119 175.917 177.584 -0.913 0.000 1.158 213 A CA -0.571 50.998 52.037 -0.780 0.000 0.821 213 A CB 0.509 18.725 19.000 -1.306 0.000 1.170 213 A HN 0.726 nan 8.150 nan 0.000 0.490 214 F N -0.392 119.283 119.950 -0.458 0.000 2.588 214 F HA 0.667 5.213 4.527 0.032 0.000 0.314 214 F C 0.757 176.394 175.800 -0.272 0.000 1.069 214 F CA -0.279 57.465 58.000 -0.427 0.000 0.931 214 F CB 2.698 41.210 39.000 -0.813 0.000 1.260 214 F HN 0.639 nan 8.300 nan 0.000 0.465 215 T N -0.549 114.064 114.554 0.098 0.000 2.768 215 T HA 0.406 4.776 4.350 0.033 0.000 0.268 215 T C -0.386 174.421 174.700 0.179 0.000 0.969 215 T CA -0.578 61.600 62.100 0.129 0.000 1.008 215 T CB 0.869 69.813 68.868 0.127 0.000 1.371 215 T HN 0.555 nan 8.240 nan 0.000 0.587 216 S N 2.742 118.530 115.700 0.148 0.000 2.643 216 S HA -0.022 4.468 4.470 0.033 0.000 0.310 216 S C 0.437 175.109 174.600 0.121 0.000 1.253 216 S CA 0.351 58.626 58.200 0.125 0.000 1.047 216 S CB -0.362 62.892 63.200 0.090 0.000 0.767 216 S HN 0.778 nan 8.310 nan 0.000 0.498 217 N N 1.364 120.124 118.700 0.100 0.000 2.740 217 N HA -0.191 4.569 4.740 0.033 0.000 0.248 217 N C -0.177 175.392 175.510 0.098 0.000 1.062 217 N CA 1.067 54.161 53.050 0.074 0.000 0.704 217 N CB -1.308 37.210 38.487 0.052 0.000 0.968 217 N HN 0.892 nan 8.380 nan 0.000 0.547 218 D N -0.772 119.725 120.400 0.161 0.000 2.751 218 D HA -0.232 4.428 4.640 0.033 0.000 0.233 218 D C 0.045 176.511 176.300 0.277 0.000 1.149 218 D CA 1.431 55.529 54.000 0.163 0.000 0.682 218 D CB -0.445 40.354 40.800 -0.001 0.000 1.068 218 D HN 0.663 nan 8.370 nan 0.000 0.429 219 Q N 0.508 120.475 119.800 0.279 0.000 2.322 219 Q HA 0.430 4.790 4.340 0.033 0.000 0.256 219 Q C -2.541 173.574 176.000 0.191 0.000 0.960 219 Q CA -1.698 54.230 55.803 0.209 0.000 0.934 219 Q CB 1.327 30.129 28.738 0.107 0.000 1.200 219 Q HN 0.050 nan 8.270 nan 0.000 0.435 220 P HA 0.053 nan 4.420 nan 0.000 0.276 220 P C -0.102 177.064 177.300 -0.223 0.000 1.230 220 P CA 0.175 63.020 63.100 -0.424 0.000 0.776 220 P CB 0.774 32.209 31.700 -0.441 0.000 0.888 221 I N 0.656 121.068 120.570 -0.262 0.000 3.883 221 I HA 0.284 4.474 4.170 0.033 0.000 0.305 221 I C -0.055 176.180 176.117 0.196 0.000 1.247 221 I CA 0.007 61.360 61.300 0.089 0.000 1.350 221 I CB 0.082 38.233 38.000 0.251 0.000 1.194 221 I HN 0.244 nan 8.210 nan 0.000 0.441 222 Y N 1.197 121.409 120.300 -0.147 0.000 2.641 222 Y HA 0.671 5.241 4.550 0.033 0.000 0.333 222 Y C -1.003 174.716 175.900 -0.301 0.000 1.174 222 Y CA -2.192 55.755 58.100 -0.255 0.000 1.057 222 Y CB 0.383 38.568 38.460 -0.457 0.000 1.322 222 Y HN 0.169 nan 8.280 nan 0.000 0.457 223 C N 0.181 119.436 119.300 -0.074 0.000 2.634 223 C HA 0.972 5.452 4.460 0.033 0.000 0.313 223 C C -0.690 174.261 174.990 -0.065 0.000 1.198 223 C CA -0.682 58.272 59.018 -0.106 0.000 1.605 223 C CB 1.131 28.786 27.740 -0.141 0.000 2.196 223 C HN 0.915 nan 8.230 nan 0.000 0.486 224 S N 1.246 116.881 115.700 -0.108 0.000 2.548 224 S HA 0.800 5.290 4.470 0.033 0.000 0.286 224 S C -1.131 173.257 174.600 -0.354 0.000 1.098 224 S CA -0.534 57.468 58.200 -0.330 0.000 0.930 224 S CB 1.332 64.225 63.200 -0.512 0.000 1.070 224 S HN 0.761 nan 8.310 nan 0.000 0.480 225 L N 2.673 123.618 121.223 -0.463 0.000 2.376 225 L HA 0.581 4.941 4.340 0.033 0.000 0.275 225 L C -1.660 174.954 176.870 -0.426 0.000 0.987 225 L CA -0.447 54.219 54.840 -0.291 0.000 0.828 225 L CB 1.145 43.109 42.059 -0.157 0.000 1.249 225 L HN 0.555 nan 8.230 nan 0.000 0.409 226 F N 3.769 123.723 119.950 0.007 0.000 2.444 226 F HA 0.592 5.137 4.527 0.031 0.000 0.342 226 F C 0.150 176.013 175.800 0.105 0.000 1.121 226 F CA -0.318 57.706 58.000 0.041 0.000 0.997 226 F CB 1.512 40.576 39.000 0.107 0.000 1.130 226 F HN 0.197 nan 8.300 nan 0.000 0.454 230 T N 0.139 114.407 114.554 -0.476 0.000 2.995 230 T HA -0.058 4.312 4.350 0.033 0.000 0.269 230 T C 1.131 175.812 174.700 -0.031 0.000 1.091 230 T CA 1.384 63.218 62.100 -0.444 0.000 1.128 230 T CB -0.083 68.320 68.868 -0.775 0.000 0.891 230 T HN 0.583 nan 8.240 nan 0.000 0.492 231 N N 0.804 119.584 118.700 0.134 0.000 2.459 231 N HA 0.053 4.813 4.740 0.033 0.000 0.181 231 N C 1.948 177.544 175.510 0.145 0.000 1.046 231 N CA 0.404 53.565 53.050 0.184 0.000 0.904 231 N CB 0.022 38.666 38.487 0.262 0.000 0.964 231 N HN 0.428 nan 8.380 nan 0.000 0.444 232 R N 0.118 120.721 120.500 0.172 0.000 2.334 232 R HA 0.193 4.553 4.340 0.033 0.000 0.212 232 R C -0.157 176.148 176.300 0.007 0.000 0.897 232 R CA 0.041 56.190 56.100 0.081 0.000 1.056 232 R CB 0.987 31.342 30.300 0.092 0.000 1.046 232 R HN -0.019 nan 8.270 nan 0.000 0.513 233 V N -0.032 119.874 119.914 -0.014 0.000 3.007 233 V HA 0.490 4.630 4.120 0.033 0.000 0.311 233 V C -1.347 174.525 176.094 -0.370 0.000 1.120 233 V CA -0.430 61.725 62.300 -0.242 0.000 0.980 233 V CB 2.583 34.167 31.823 -0.399 0.000 1.033 233 V HN -0.029 nan 8.190 nan 0.000 0.429 234 T N 5.814 120.052 114.554 -0.526 0.000 2.863 234 T HA 0.686 5.056 4.350 0.033 0.000 0.285 234 T C -1.120 173.110 174.700 -0.782 0.000 1.009 234 T CA -0.010 61.776 62.100 -0.523 0.000 0.989 234 T CB 1.205 69.912 68.868 -0.268 0.000 1.004 234 T HN 0.455 nan 8.240 nan 0.000 0.455 235 F N 1.369 121.058 119.950 -0.435 0.000 2.422 235 F HA 0.514 5.059 4.527 0.030 0.000 0.333 235 F C 1.073 176.594 175.800 -0.465 0.000 1.095 235 F CA -0.714 56.909 58.000 -0.628 0.000 1.038 235 F CB 1.493 39.947 39.000 -0.909 0.000 1.156 235 F HN 0.334 nan 8.300 nan 0.000 0.483 236 T N 4.649 118.983 114.554 -0.366 0.000 2.794 236 T HA 0.687 5.057 4.350 0.033 0.000 0.280 236 T C -0.403 174.137 174.700 -0.267 0.000 0.987 236 T CA -0.399 61.463 62.100 -0.397 0.000 0.993 236 T CB 0.609 69.037 68.868 -0.732 0.000 0.939 236 T HN 0.303 nan 8.240 nan 0.000 0.449 237 I N 3.504 124.026 120.570 -0.080 0.000 2.478 237 I HA 0.349 4.539 4.170 0.033 0.000 0.287 237 I C -0.041 176.119 176.117 0.072 0.000 1.042 237 I CA -0.702 60.642 61.300 0.074 0.000 1.067 237 I CB 1.631 39.705 38.000 0.122 0.000 1.233 237 I HN 0.430 nan 8.210 nan 0.000 0.431 238 N N 4.390 123.177 118.700 0.146 0.000 2.955 238 N HA 0.202 4.962 4.740 0.033 0.000 0.242 238 N C -0.419 175.148 175.510 0.096 0.000 1.123 238 N CA 0.037 53.162 53.050 0.125 0.000 0.949 238 N CB 1.404 40.007 38.487 0.194 0.000 1.214 238 N HN 0.581 nan 8.380 nan 0.000 0.504 239 S N 0.000 115.740 115.700 0.066 0.000 2.498 239 S HA 0.000 4.490 4.470 0.033 0.000 0.327 239 S CA 0.000 58.228 58.200 0.047 0.000 1.107 239 S CB 0.000 63.222 63.200 0.036 0.000 0.593 239 S HN 0.000 nan 8.310 nan 0.000 0.517