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 2jg9_1_F DATA FIRST_RESID 89 DATA SEQUENCE KFQSVFTVTR QTHQPPAPNS LIRFNAVLTN PQGDYDTSTG KFTCKVPGLY DATA SEQUENCE YFVYHASHTA NLcVLLYRSG VKVVTFcGHT SKTNQVNSGG VLLRLQVGEE DATA SEQUENCE VWLAVNDYYD MVGIQGSDSV FSGFLLFPD 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 89 K HA 0.000 nan 4.320 nan 0.000 0.191 89 K C 0.000 176.611 176.600 0.018 0.000 0.988 89 K CA 0.000 56.312 56.287 0.042 0.000 0.838 89 K CB 0.000 32.525 32.500 0.041 0.000 1.064 90 F N 0.344 120.325 119.950 0.052 0.000 2.706 90 F HA 0.647 5.168 4.527 -0.009 0.000 0.328 90 F C -0.630 175.207 175.800 0.061 0.000 1.123 90 F CA -0.880 57.154 58.000 0.058 0.000 0.978 90 F CB 1.903 40.944 39.000 0.069 0.000 1.404 90 F HN 0.011 nan 8.300 nan 0.000 0.497 91 Q N 0.474 120.787 119.800 0.855 0.000 2.486 91 Q HA 0.514 4.848 4.340 -0.011 0.000 0.274 91 Q C -1.495 174.663 176.000 0.264 0.000 1.076 91 Q CA -0.857 55.191 55.803 0.409 0.000 0.872 91 Q CB 1.861 30.810 28.738 0.352 0.000 1.383 91 Q HN 0.493 nan 8.270 nan 0.000 0.478 92 S N 0.053 115.869 115.700 0.193 0.000 2.649 92 S HA 0.600 5.063 4.470 -0.011 0.000 0.274 92 S C -1.871 172.884 174.600 0.258 0.000 1.176 92 S CA -0.506 57.847 58.200 0.256 0.000 0.988 92 S CB 1.073 64.566 63.200 0.489 0.000 1.071 92 S HN 0.379 nan 8.310 nan 0.000 0.478 93 V N 6.535 126.608 119.914 0.265 0.000 3.077 93 V HA 0.949 5.062 4.120 -0.011 0.000 0.299 93 V C -2.071 174.197 176.094 0.289 0.000 1.276 93 V CA -0.720 61.704 62.300 0.207 0.000 0.993 93 V CB 1.936 33.811 31.823 0.087 0.000 1.076 93 V HN 1.013 nan 8.190 nan 0.000 0.434 94 F N 1.945 121.944 119.950 0.080 0.000 2.665 94 F HA 0.877 5.396 4.527 -0.013 0.000 0.308 94 F C -1.003 174.763 175.800 -0.058 0.000 1.112 94 F CA -0.503 57.509 58.000 0.020 0.000 0.972 94 F CB 1.889 40.919 39.000 0.049 0.000 1.295 94 F HN 0.361 nan 8.300 nan 0.000 0.440 95 T N 3.004 117.619 114.554 0.102 0.000 2.881 95 T HA 0.646 4.989 4.350 -0.011 0.000 0.291 95 T C -0.990 173.771 174.700 0.102 0.000 0.990 95 T CA -0.626 61.487 62.100 0.022 0.000 0.976 95 T CB 1.490 70.354 68.868 -0.006 0.000 0.970 95 T HN 0.948 nan 8.240 nan 0.000 0.438 96 V N 0.751 120.696 119.914 0.051 0.000 2.864 96 V HA 0.979 5.093 4.120 -0.011 0.000 0.314 96 V C -0.176 176.005 176.094 0.144 0.000 1.073 96 V CA -0.713 61.600 62.300 0.021 0.000 0.956 96 V CB 1.985 33.652 31.823 -0.259 0.000 1.023 96 V HN 0.772 nan 8.190 nan 0.000 0.435 97 T N 1.325 116.052 114.554 0.289 0.000 2.901 97 T HA 0.547 4.890 4.350 -0.011 0.000 0.293 97 T C -0.788 174.169 174.700 0.429 0.000 1.084 97 T CA -0.777 61.571 62.100 0.415 0.000 1.008 97 T CB 1.947 70.957 68.868 0.237 0.000 1.170 97 T HN 0.924 nan 8.240 nan 0.000 0.509 98 R N 2.587 123.276 120.500 0.315 0.000 2.215 98 R HA 0.321 4.654 4.340 -0.011 0.000 0.337 98 R C -0.523 175.825 176.300 0.079 0.000 1.010 98 R CA -0.298 55.833 56.100 0.052 0.000 0.871 98 R CB 0.645 30.826 30.300 -0.198 0.000 1.134 98 R HN 0.542 nan 8.270 nan 0.000 0.477 99 Q N 3.322 123.169 119.800 0.078 0.000 2.563 99 Q HA 0.195 4.529 4.340 -0.011 0.000 0.232 99 Q C -1.357 174.680 176.000 0.061 0.000 1.106 99 Q CA -0.114 55.734 55.803 0.076 0.000 0.913 99 Q CB 1.266 30.051 28.738 0.079 0.000 1.175 99 Q HN 0.554 nan 8.270 nan 0.000 0.540 100 T N 0.336 114.928 114.554 0.064 0.000 2.886 100 T HA 0.118 4.461 4.350 -0.011 0.000 0.330 100 T C -0.791 173.977 174.700 0.112 0.000 1.488 100 T CA -0.473 61.669 62.100 0.071 0.000 1.054 100 T CB 1.226 70.113 68.868 0.032 0.000 1.348 100 T HN 0.670 nan 8.240 nan 0.000 0.489 101 H N 1.711 120.794 119.070 0.020 0.000 2.575 101 H HA 0.476 5.036 4.556 0.008 0.000 0.267 101 H C 0.473 175.818 175.328 0.028 0.000 0.966 101 H CA 0.371 56.434 56.048 0.024 0.000 1.165 101 H CB 0.489 30.265 29.762 0.023 0.000 1.433 101 H HN 0.447 nan 8.280 nan 0.000 0.544 102 Q N 2.291 122.056 119.800 -0.058 0.000 2.243 102 Q HA 0.272 4.605 4.340 -0.011 0.000 0.252 102 Q C -2.325 173.646 176.000 -0.047 0.000 0.909 102 Q CA -2.284 53.469 55.803 -0.083 0.000 0.922 102 Q CB 1.473 30.194 28.738 -0.030 0.000 1.215 102 Q HN 0.329 nan 8.270 nan 0.000 0.427 103 P HA 0.214 nan 4.420 nan 0.000 0.276 103 P C -2.501 174.830 177.300 0.051 0.000 1.252 103 P CA -1.502 61.633 63.100 0.060 0.000 0.802 103 P CB -0.351 31.462 31.700 0.188 0.000 1.035 104 P HA 0.102 nan 4.420 nan 0.000 0.271 104 P C -0.358 176.888 177.300 -0.091 0.000 1.233 104 P CA -0.108 62.983 63.100 -0.014 0.000 0.789 104 P CB 0.068 31.765 31.700 -0.005 0.000 0.951 105 A N 2.671 125.402 122.820 -0.149 0.000 2.445 105 A HA 0.348 4.662 4.320 -0.011 0.000 0.242 105 A C -2.091 175.305 177.584 -0.314 0.000 1.075 105 A CA -1.025 50.855 52.037 -0.260 0.000 0.777 105 A CB -1.472 17.424 19.000 -0.173 0.000 1.013 105 A HN 0.398 nan 8.150 nan 0.000 0.493 106 P HA 0.056 nan 4.420 nan 0.000 0.265 106 P C -0.344 176.878 177.300 -0.130 0.000 1.193 106 P CA 0.238 63.134 63.100 -0.339 0.000 0.765 106 P CB 0.198 31.680 31.700 -0.363 0.000 0.823 107 N N -0.534 118.144 118.700 -0.037 0.000 2.738 107 N HA -0.130 4.603 4.740 -0.011 0.000 0.249 107 N C -0.496 174.995 175.510 -0.032 0.000 1.047 107 N CA 1.232 54.270 53.050 -0.019 0.000 0.707 107 N CB -1.531 36.938 38.487 -0.031 0.000 0.937 107 N HN 0.605 nan 8.380 nan 0.000 0.545 108 S N -1.371 114.315 115.700 -0.022 0.000 2.618 108 S HA 0.630 5.094 4.470 -0.011 0.000 0.277 108 S C -0.312 174.291 174.600 0.004 0.000 1.138 108 S CA -1.179 56.998 58.200 -0.038 0.000 0.844 108 S CB 2.680 65.837 63.200 -0.071 0.000 1.127 108 S HN 0.202 nan 8.310 nan 0.000 0.474 109 L N 2.021 123.234 121.223 -0.016 0.000 2.455 109 L HA 0.455 4.788 4.340 -0.011 0.000 0.272 109 L C -0.572 176.318 176.870 0.034 0.000 1.174 109 L CA -0.436 54.428 54.840 0.041 0.000 0.869 109 L CB -0.836 41.147 42.059 -0.128 0.000 1.130 109 L HN 0.731 nan 8.230 nan 0.000 0.474 110 I N 5.902 126.527 120.570 0.090 0.000 2.379 110 I HA 0.255 4.419 4.170 -0.011 0.000 0.290 110 I C 0.563 176.713 176.117 0.055 0.000 1.063 110 I CA -0.231 61.067 61.300 -0.003 0.000 1.351 110 I CB 0.236 38.208 38.000 -0.046 0.000 1.410 110 I HN 0.559 nan 8.210 nan 0.000 0.505 111 R N 5.594 126.069 120.500 -0.042 0.000 2.254 111 R HA 0.443 4.776 4.340 -0.011 0.000 0.318 111 R C -1.228 175.057 176.300 -0.025 0.000 1.031 111 R CA -0.387 55.764 56.100 0.085 0.000 0.905 111 R CB 0.873 31.198 30.300 0.042 0.000 1.050 111 R HN 0.357 nan 8.270 nan 0.000 0.456 112 F N 3.359 123.484 119.950 0.291 0.000 2.361 112 F HA 0.180 4.728 4.527 0.034 0.000 0.364 112 F C 1.235 177.154 175.800 0.198 0.000 1.120 112 F CA -0.716 57.398 58.000 0.190 0.000 1.102 112 F CB 1.023 40.072 39.000 0.081 0.000 1.183 112 F HN 0.558 nan 8.300 nan 0.000 0.476 113 N N 1.669 120.505 118.700 0.226 0.000 2.373 113 N HA 0.182 4.915 4.740 -0.011 0.000 0.181 113 N C -0.002 175.605 175.510 0.162 0.000 1.082 113 N CA 0.189 53.344 53.050 0.175 0.000 0.885 113 N CB 0.393 38.939 38.487 0.099 0.000 0.977 113 N HN 0.398 nan 8.380 nan 0.000 0.462 114 A N 0.492 123.415 122.820 0.171 0.000 2.365 114 A HA 0.680 4.993 4.320 -0.011 0.000 0.318 114 A C -0.940 176.727 177.584 0.139 0.000 1.091 114 A CA -0.621 51.499 52.037 0.138 0.000 0.763 114 A CB 1.979 21.050 19.000 0.118 0.000 1.248 114 A HN -0.031 nan 8.150 nan 0.000 0.442 115 V N 3.478 123.461 119.914 0.116 0.000 2.459 115 V HA 0.277 4.390 4.120 -0.011 0.000 0.295 115 V C 0.758 176.908 176.094 0.093 0.000 1.029 115 V CA -0.247 62.117 62.300 0.108 0.000 0.874 115 V CB 1.418 33.307 31.823 0.109 0.000 0.985 115 V HN 0.929 nan 8.190 nan 0.000 0.438 116 L N 2.538 123.816 121.223 0.090 0.000 2.253 116 L HA 0.262 4.595 4.340 -0.011 0.000 0.205 116 L C 0.935 177.847 176.870 0.069 0.000 1.078 116 L CA 0.973 55.856 54.840 0.073 0.000 0.805 116 L CB 0.475 42.573 42.059 0.064 0.000 0.963 116 L HN 0.729 nan 8.230 nan 0.000 0.459 117 T N -1.094 113.512 114.554 0.087 0.000 2.942 117 T HA 0.366 4.709 4.350 -0.011 0.000 0.327 117 T C -1.480 173.306 174.700 0.144 0.000 1.360 117 T CA -0.467 61.689 62.100 0.093 0.000 1.055 117 T CB 1.365 70.272 68.868 0.066 0.000 1.261 117 T HN 0.084 nan 8.240 nan 0.000 0.485 118 N N 3.499 122.284 118.700 0.142 0.000 2.861 118 N HA 0.292 5.025 4.740 -0.011 0.000 0.203 118 N C -2.366 173.216 175.510 0.120 0.000 1.339 118 N CA -0.797 52.359 53.050 0.176 0.000 1.208 118 N CB 0.837 39.427 38.487 0.172 0.000 1.579 118 N HN 0.327 nan 8.380 nan 0.000 0.583 119 P HA -0.068 nan 4.420 nan 0.000 0.220 119 P C 0.624 177.943 177.300 0.032 0.000 1.148 119 P CA 1.313 64.465 63.100 0.087 0.000 0.803 119 P CB 0.437 32.209 31.700 0.119 0.000 0.782 120 Q N -1.869 117.915 119.800 -0.027 0.000 2.356 120 Q HA 0.346 4.680 4.340 -0.011 0.000 0.205 120 Q C 1.339 177.283 176.000 -0.092 0.000 0.901 120 Q CA 0.705 56.404 55.803 -0.173 0.000 0.938 120 Q CB -0.419 28.114 28.738 -0.342 0.000 1.081 120 Q HN 0.197 nan 8.270 nan 0.000 0.517 121 G N 0.814 109.607 108.800 -0.012 0.000 2.160 121 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.251 121 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.251 121 G C 0.300 175.169 174.900 -0.052 0.000 1.008 121 G CA 0.503 45.596 45.100 -0.011 0.000 0.724 121 G HN 0.297 nan 8.290 nan 0.000 0.514 122 D N -1.264 119.117 120.400 -0.031 0.000 2.144 122 D HA -0.021 4.612 4.640 -0.011 0.000 0.199 122 D C 1.061 177.239 176.300 -0.203 0.000 0.984 122 D CA 0.813 54.723 54.000 -0.150 0.000 0.834 122 D CB -0.002 40.786 40.800 -0.021 0.000 0.955 122 D HN 0.605 nan 8.370 nan 0.000 0.465 123 Y N 1.241 121.393 120.300 -0.248 0.000 2.335 123 Y HA 0.176 4.716 4.550 -0.017 0.000 0.331 123 Y C -0.223 175.581 175.900 -0.160 0.000 1.094 123 Y CA -0.564 57.333 58.100 -0.340 0.000 1.253 123 Y CB 0.782 38.810 38.460 -0.720 0.000 1.203 123 Y HN -0.291 nan 8.280 nan 0.000 0.508 124 D N 4.101 124.189 120.400 -0.519 0.000 2.427 124 D HA 0.079 4.713 4.640 -0.011 0.000 0.226 124 D C 0.802 176.975 176.300 -0.212 0.000 1.076 124 D CA -0.181 53.661 54.000 -0.263 0.000 0.849 124 D CB 1.197 41.836 40.800 -0.268 0.000 1.052 124 D HN 0.773 nan 8.370 nan 0.000 0.515 125 T N 0.084 114.693 114.554 0.092 0.000 3.051 125 T HA -0.080 4.263 4.350 -0.011 0.000 0.269 125 T C 1.661 176.410 174.700 0.081 0.000 1.127 125 T CA 0.632 62.861 62.100 0.215 0.000 1.107 125 T CB 0.110 69.120 68.868 0.235 0.000 0.898 125 T HN 0.131 nan 8.240 nan 0.000 0.517 126 S N 1.638 117.335 115.700 -0.005 0.000 2.395 126 S HA -0.020 4.443 4.470 -0.011 0.000 0.225 126 S C 2.376 176.934 174.600 -0.071 0.000 1.027 126 S CA 1.406 59.587 58.200 -0.031 0.000 0.965 126 S CB -0.291 62.883 63.200 -0.043 0.000 0.812 126 S HN 0.914 nan 8.310 nan 0.000 0.482 127 T N -2.707 111.769 114.554 -0.129 0.000 3.014 127 T HA 0.425 4.768 4.350 -0.011 0.000 0.250 127 T C 1.452 176.038 174.700 -0.190 0.000 1.060 127 T CA 0.866 62.861 62.100 -0.176 0.000 1.040 127 T CB 0.404 69.137 68.868 -0.225 0.000 0.971 127 T HN 0.504 nan 8.240 nan 0.000 0.497 128 G N 1.488 110.177 108.800 -0.186 0.000 2.157 128 G HA2 -0.205 3.748 3.960 -0.011 0.000 0.248 128 G HA3 -0.205 3.748 3.960 -0.011 0.000 0.248 128 G C -0.140 174.614 174.900 -0.243 0.000 0.979 128 G CA 0.125 45.190 45.100 -0.059 0.000 0.650 128 G HN 0.673 nan 8.290 nan 0.000 0.529 129 K N -0.512 119.598 120.400 -0.484 0.000 2.259 129 K HA 0.627 4.941 4.320 -0.011 0.000 0.249 129 K C -0.747 175.605 176.600 -0.413 0.000 0.942 129 K CA -1.000 55.130 56.287 -0.262 0.000 0.816 129 K CB 1.959 34.340 32.500 -0.198 0.000 1.155 129 K HN 0.140 nan 8.250 nan 0.000 0.428 130 F N 1.156 120.989 119.950 -0.196 0.000 2.394 130 F HA 0.296 4.815 4.527 -0.014 0.000 0.340 130 F C -0.556 175.204 175.800 -0.066 0.000 1.105 130 F CA 0.086 57.992 58.000 -0.157 0.000 1.124 130 F CB 1.289 40.317 39.000 0.046 0.000 1.145 130 F HN 0.289 nan 8.300 nan 0.000 0.505 131 T N 5.966 120.013 114.554 -0.845 0.000 2.812 131 T HA 0.174 4.517 4.350 -0.011 0.000 0.282 131 T C -1.002 173.140 174.700 -0.931 0.000 0.990 131 T CA -0.491 61.225 62.100 -0.640 0.000 0.960 131 T CB 0.830 69.499 68.868 -0.333 0.000 0.948 131 T HN 0.886 nan 8.240 nan 0.000 0.438 132 C N 4.599 123.557 119.300 -0.571 0.000 2.633 132 C HA 0.166 4.620 4.460 -0.011 0.000 0.415 132 C C 1.617 176.511 174.990 -0.160 0.000 1.393 132 C CA 0.284 59.121 59.018 -0.301 0.000 1.700 132 C CB -1.042 26.698 27.740 0.001 0.000 2.541 132 C HN 0.951 nan 8.230 nan 0.000 0.603 133 K N 3.233 123.579 120.400 -0.089 0.000 2.240 133 K HA 0.158 4.471 4.320 -0.011 0.000 0.202 133 K C 0.003 176.655 176.600 0.088 0.000 1.053 133 K CA 0.680 56.957 56.287 -0.017 0.000 0.973 133 K CB 0.236 32.703 32.500 -0.056 0.000 0.924 133 K HN 0.528 nan 8.250 nan 0.000 0.477 134 V N 5.253 125.278 119.914 0.185 0.000 2.347 134 V HA 0.199 4.313 4.120 -0.011 0.000 0.280 134 V C -2.352 173.939 176.094 0.328 0.000 1.021 134 V CA -2.032 60.408 62.300 0.235 0.000 0.847 134 V CB 1.307 33.278 31.823 0.247 0.000 0.990 134 V HN 0.145 nan 8.190 nan 0.000 0.444 135 P HA 0.530 nan 4.420 nan 0.000 0.275 135 P C 0.144 177.617 177.300 0.289 0.000 1.228 135 P CA 0.538 63.802 63.100 0.274 0.000 0.786 135 P CB 1.831 33.638 31.700 0.178 0.000 0.927 136 G N 1.243 110.249 108.800 0.344 0.000 2.339 136 G HA2 0.166 4.120 3.960 -0.011 0.000 0.275 136 G HA3 0.166 4.120 3.960 -0.011 0.000 0.275 136 G C -2.034 173.044 174.900 0.296 0.000 1.323 136 G CA -0.739 44.512 45.100 0.253 0.000 0.927 136 G HN 0.648 nan 8.290 nan 0.000 0.486 137 L N 0.587 121.901 121.223 0.151 0.000 2.265 137 L HA 0.807 5.141 4.340 -0.011 0.000 0.288 137 L C -1.126 175.669 176.870 -0.126 0.000 1.058 137 L CA -0.665 54.256 54.840 0.135 0.000 0.809 137 L CB 0.456 42.641 42.059 0.210 0.000 1.179 137 L HN 0.517 nan 8.230 nan 0.000 0.429 138 Y N 4.103 124.366 120.300 -0.062 0.000 2.468 138 Y HA 0.402 4.945 4.550 -0.011 0.000 0.342 138 Y C -0.794 174.884 175.900 -0.369 0.000 1.021 138 Y CA -0.262 57.651 58.100 -0.311 0.000 1.079 138 Y CB 1.511 39.694 38.460 -0.461 0.000 1.226 138 Y HN 0.486 nan 8.280 nan 0.000 0.460 139 Y N 3.047 122.914 120.300 -0.721 0.000 2.342 139 Y HA 0.577 5.122 4.550 -0.008 0.000 0.334 139 Y C -1.729 173.536 175.900 -1.058 0.000 1.067 139 Y CA -2.035 55.612 58.100 -0.755 0.000 1.128 139 Y CB 0.466 38.379 38.460 -0.912 0.000 1.200 139 Y HN 0.456 nan 8.280 nan 0.000 0.464 140 F N 5.096 124.618 119.950 -0.715 0.000 2.520 140 F HA 0.682 5.202 4.527 -0.012 0.000 0.322 140 F C -0.628 174.723 175.800 -0.747 0.000 1.103 140 F CA -1.019 56.617 58.000 -0.606 0.000 0.926 140 F CB 2.015 40.937 39.000 -0.131 0.000 1.154 140 F HN 0.347 nan 8.300 nan 0.000 0.453 141 V N 4.353 124.047 119.914 -0.366 0.000 3.048 141 V HA 0.685 4.798 4.120 -0.011 0.000 0.303 141 V C -2.017 174.081 176.094 0.007 0.000 1.214 141 V CA -0.650 61.445 62.300 -0.342 0.000 0.984 141 V CB 2.287 33.751 31.823 -0.598 0.000 1.054 141 V HN 0.706 nan 8.190 nan 0.000 0.430 142 Y N 3.057 123.262 120.300 -0.158 0.000 2.615 142 Y HA 0.832 5.376 4.550 -0.008 0.000 0.341 142 Y C -1.084 174.618 175.900 -0.331 0.000 1.089 142 Y CA -0.942 57.115 58.100 -0.072 0.000 1.049 142 Y CB 1.928 40.377 38.460 -0.019 0.000 1.296 142 Y HN 0.692 nan 8.280 nan 0.000 0.470 143 H N 1.578 120.760 119.070 0.185 0.000 3.018 143 H HA 0.732 5.280 4.556 -0.014 0.000 0.334 143 H C -1.427 174.087 175.328 0.310 0.000 0.983 143 H CA -0.633 55.487 56.048 0.119 0.000 1.363 143 H CB 1.808 31.604 29.762 0.056 0.000 1.668 143 H HN 1.021 nan 8.280 nan 0.000 0.513 144 A N 2.867 125.961 122.820 0.456 0.000 2.330 144 A HA 0.555 4.869 4.320 -0.011 0.000 0.313 144 A C -0.243 177.562 177.584 0.368 0.000 1.124 144 A CA -0.636 51.646 52.037 0.409 0.000 0.774 144 A CB 1.232 20.467 19.000 0.391 0.000 1.198 144 A HN 0.523 nan 8.150 nan 0.000 0.465 145 S N 2.454 118.326 115.700 0.287 0.000 2.554 145 S HA 0.706 5.169 4.470 -0.011 0.000 0.278 145 S C -0.476 174.272 174.600 0.247 0.000 1.242 145 S CA -0.447 57.887 58.200 0.223 0.000 1.051 145 S CB 0.408 63.689 63.200 0.134 0.000 0.986 145 S HN 0.885 nan 8.310 nan 0.000 0.502 146 H N -0.565 118.542 119.070 0.061 0.000 3.085 146 H HA 0.361 4.907 4.556 -0.017 0.000 0.356 146 H C -0.761 174.571 175.328 0.006 0.000 1.178 146 H CA -0.778 55.286 56.048 0.027 0.000 1.214 146 H CB 0.634 30.410 29.762 0.023 0.000 1.881 146 H HN 0.561 nan 8.280 nan 0.000 0.538 147 T N -0.398 114.160 114.554 0.006 0.000 3.132 147 T HA 0.691 5.034 4.350 -0.011 0.000 0.274 147 T C 0.500 175.182 174.700 -0.029 0.000 1.011 147 T CA 0.296 62.367 62.100 -0.048 0.000 0.899 147 T CB 0.047 68.899 68.868 -0.026 0.000 1.089 147 T HN 0.858 nan 8.240 nan 0.000 0.543 148 A N 1.226 124.050 122.820 0.007 0.000 2.535 148 A HA 0.740 5.053 4.320 -0.011 0.000 0.296 148 A C -1.232 176.326 177.584 -0.044 0.000 1.248 148 A CA -1.072 50.927 52.037 -0.063 0.000 0.686 148 A CB 0.359 19.267 19.000 -0.153 0.000 1.315 148 A HN 0.178 nan 8.150 nan 0.000 0.460 149 N N -0.093 118.443 118.700 -0.273 0.000 2.458 149 N HA 0.424 5.158 4.740 -0.011 0.000 0.258 149 N C -0.906 174.447 175.510 -0.261 0.000 1.219 149 N CA 0.295 53.088 53.050 -0.428 0.000 0.902 149 N CB 0.823 38.565 38.487 -1.242 0.000 1.076 149 N HN 0.643 nan 8.380 nan 0.000 0.455 150 L N 2.308 123.409 121.223 -0.204 0.000 2.505 150 L HA 0.460 4.793 4.340 -0.011 0.000 0.266 150 L C -1.555 175.305 176.870 -0.015 0.000 0.954 150 L CA -0.529 54.218 54.840 -0.154 0.000 0.852 150 L CB 1.216 43.038 42.059 -0.395 0.000 1.282 150 L HN 0.536 nan 8.230 nan 0.000 0.403 151 c N 4.164 122.831 118.600 0.112 0.000 2.351 151 c HA 0.833 5.397 4.570 -0.011 0.000 0.326 151 c C -0.051 174.071 174.090 0.054 0.000 1.272 151 c CA -0.845 55.554 56.329 0.116 0.000 1.650 151 c CB 1.287 43.878 42.510 0.135 0.000 2.257 151 c HN 0.610 nan 8.230 nan 0.000 0.505 152 V N 4.525 124.467 119.914 0.047 0.000 2.513 152 V HA 0.550 4.664 4.120 -0.011 0.000 0.299 152 V C -0.488 175.569 176.094 -0.062 0.000 1.035 152 V CA -0.403 61.849 62.300 -0.080 0.000 0.889 152 V CB 1.547 33.127 31.823 -0.406 0.000 0.988 152 V HN 0.627 nan 8.190 nan 0.000 0.440 153 L N 5.070 126.232 121.223 -0.101 0.000 2.341 153 L HA 0.592 4.926 4.340 -0.011 0.000 0.278 153 L C -0.501 176.252 176.870 -0.196 0.000 1.005 153 L CA -0.074 54.675 54.840 -0.151 0.000 0.818 153 L CB 1.710 43.724 42.059 -0.076 0.000 1.259 153 L HN 0.554 nan 8.230 nan 0.000 0.418 154 L N 3.312 124.367 121.223 -0.281 0.000 2.296 154 L HA 0.561 4.895 4.340 -0.011 0.000 0.286 154 L C -1.336 175.232 176.870 -0.504 0.000 1.023 154 L CA -0.327 54.331 54.840 -0.304 0.000 0.812 154 L CB 0.798 42.753 42.059 -0.173 0.000 1.223 154 L HN 0.450 nan 8.230 nan 0.000 0.421 155 Y N 4.383 124.275 120.300 -0.680 0.000 2.387 155 Y HA 0.537 5.080 4.550 -0.012 0.000 0.336 155 Y C -0.092 175.311 175.900 -0.828 0.000 1.067 155 Y CA -0.551 57.009 58.100 -0.899 0.000 1.114 155 Y CB 1.540 39.032 38.460 -1.615 0.000 1.208 155 Y HN 0.484 nan 8.280 nan 0.000 0.458 156 R N 1.426 121.674 120.500 -0.420 0.000 2.451 156 R HA 0.324 4.657 4.340 -0.011 0.000 0.307 156 R C -0.623 175.598 176.300 -0.130 0.000 0.965 156 R CA -0.213 55.735 56.100 -0.254 0.000 0.865 156 R CB 0.996 31.205 30.300 -0.152 0.000 1.174 156 R HN 0.869 nan 8.270 nan 0.000 0.455 157 S N 2.748 118.444 115.700 -0.008 0.000 3.559 157 S HA -0.212 4.251 4.470 -0.011 0.000 0.369 157 S C 0.910 175.589 174.600 0.133 0.000 0.987 157 S CA 1.360 59.637 58.200 0.130 0.000 1.187 157 S CB -1.297 61.954 63.200 0.086 0.000 0.914 157 S HN 1.224 nan 8.310 nan 0.000 0.480 158 G N -2.066 106.825 108.800 0.152 0.000 2.157 158 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.248 158 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.248 158 G C 0.000 175.024 174.900 0.206 0.000 0.979 158 G CA -0.029 45.221 45.100 0.250 0.000 0.650 158 G HN 1.227 nan 8.290 nan 0.000 0.529 159 V N 0.868 120.835 119.914 0.089 0.000 2.448 159 V HA 0.450 4.563 4.120 -0.011 0.000 0.295 159 V C 0.684 176.626 176.094 -0.253 0.000 1.025 159 V CA -1.040 61.260 62.300 0.001 0.000 0.859 159 V CB 1.813 33.611 31.823 -0.043 0.000 0.988 159 V HN 0.350 nan 8.190 nan 0.000 0.431 160 K N 3.118 123.216 120.400 -0.503 0.000 2.419 160 K HA 0.184 4.497 4.320 -0.011 0.000 0.282 160 K C 0.533 176.837 176.600 -0.493 0.000 1.056 160 K CA -0.063 55.661 56.287 -0.937 0.000 1.035 160 K CB 0.920 32.925 32.500 -0.824 0.000 0.921 160 K HN 0.557 nan 8.250 nan 0.000 0.472 161 V N 4.367 124.008 119.914 -0.456 0.000 2.492 161 V HA -0.020 4.093 4.120 -0.011 0.000 0.241 161 V C 0.434 176.382 176.094 -0.243 0.000 1.041 161 V CA 0.737 62.876 62.300 -0.268 0.000 1.057 161 V CB 0.421 32.126 31.823 -0.197 0.000 0.711 161 V HN 0.712 nan 8.190 nan 0.000 0.468 162 V N -3.100 116.642 119.914 -0.286 0.000 3.087 162 V HA 0.802 4.915 4.120 -0.011 0.000 0.306 162 V C -0.930 174.902 176.094 -0.436 0.000 1.187 162 V CA -0.363 61.724 62.300 -0.354 0.000 0.999 162 V CB 1.734 33.395 31.823 -0.270 0.000 1.049 162 V HN 0.135 nan 8.190 nan 0.000 0.431 163 T N 2.508 116.684 114.554 -0.631 0.000 2.893 163 T HA 0.845 5.189 4.350 -0.011 0.000 0.293 163 T C -1.278 172.978 174.700 -0.741 0.000 1.027 163 T CA -0.159 61.659 62.100 -0.469 0.000 0.988 163 T CB 1.544 70.244 68.868 -0.279 0.000 1.043 163 T HN 0.621 nan 8.240 nan 0.000 0.461 164 F N 0.639 120.621 119.950 0.054 0.000 2.574 164 F HA 0.577 5.096 4.527 -0.014 0.000 0.313 164 F C -0.311 175.539 175.800 0.085 0.000 1.130 164 F CA -0.909 57.136 58.000 0.075 0.000 0.936 164 F CB 1.595 40.661 39.000 0.110 0.000 1.219 164 F HN 0.513 nan 8.300 nan 0.000 0.445 165 c N 1.620 120.365 118.600 0.241 0.000 2.563 165 c HA 0.928 5.491 4.570 -0.011 0.000 0.314 165 c C 0.310 174.493 174.090 0.155 0.000 1.199 165 c CA -0.957 55.487 56.329 0.193 0.000 1.564 165 c CB 1.306 43.955 42.510 0.231 0.000 2.173 165 c HN 1.042 nan 8.230 nan 0.000 0.485 166 G N 0.756 109.643 108.800 0.144 0.000 2.590 166 G HA2 0.640 4.593 3.960 -0.011 0.000 0.310 166 G HA3 0.640 4.593 3.960 -0.011 0.000 0.310 166 G C -1.380 173.729 174.900 0.348 0.000 1.347 166 G CA -0.198 45.024 45.100 0.204 0.000 0.963 166 G HN 0.882 nan 8.290 nan 0.000 0.494 167 H N 0.445 119.561 119.070 0.077 0.000 2.469 167 H HA 0.695 5.245 4.556 -0.010 0.000 0.342 167 H C -0.457 174.894 175.328 0.037 0.000 1.115 167 H CA -0.555 55.491 56.048 -0.004 0.000 1.204 167 H CB 2.563 32.286 29.762 -0.064 0.000 1.492 167 H HN 0.544 nan 8.280 nan 0.000 0.499 168 T N 1.082 115.700 114.554 0.106 0.000 2.821 168 T HA 0.293 4.636 4.350 -0.011 0.000 0.306 168 T C -1.423 173.264 174.700 -0.022 0.000 1.313 168 T CA -0.706 61.416 62.100 0.036 0.000 1.012 168 T CB 1.774 70.634 68.868 -0.013 0.000 1.298 168 T HN 0.475 nan 8.240 nan 0.000 0.502 169 S N 1.602 117.286 115.700 -0.026 0.000 2.707 169 S HA 0.545 5.008 4.470 -0.011 0.000 0.303 169 S C 0.280 174.861 174.600 -0.031 0.000 1.132 169 S CA -0.119 58.060 58.200 -0.036 0.000 1.046 169 S CB 0.165 63.348 63.200 -0.029 0.000 1.004 169 S HN 0.959 nan 8.310 nan 0.000 0.483 170 K N 0.625 121.005 120.400 -0.033 0.000 8.070 170 K HA -0.200 4.113 4.320 -0.011 0.000 0.487 170 K C 0.441 177.023 176.600 -0.029 0.000 0.363 170 K CA 2.113 58.385 56.287 -0.025 0.000 1.957 170 K CB -2.492 29.997 32.500 -0.017 0.000 0.676 170 K HN 0.798 nan 8.250 nan 0.000 0.908 171 T N 0.050 114.582 114.554 -0.035 0.000 2.849 171 T HA 0.349 4.693 4.350 -0.011 0.000 0.284 171 T C -0.026 174.627 174.700 -0.078 0.000 1.004 171 T CA -0.496 61.578 62.100 -0.043 0.000 1.021 171 T CB 1.454 70.301 68.868 -0.035 0.000 1.013 171 T HN 0.333 nan 8.240 nan 0.000 0.527 172 N N 0.747 119.399 118.700 -0.080 0.000 2.438 172 N HA 0.343 5.076 4.740 -0.011 0.000 0.282 172 N C -0.592 174.818 175.510 -0.167 0.000 1.037 172 N CA -0.565 52.410 53.050 -0.124 0.000 0.942 172 N CB 0.778 39.227 38.487 -0.064 0.000 1.136 172 N HN 0.647 nan 8.380 nan 0.000 0.481 173 Q N 0.952 120.551 119.800 -0.334 0.000 2.587 173 Q HA 0.555 4.889 4.340 -0.011 0.000 0.293 173 Q C -1.329 174.553 176.000 -0.196 0.000 1.083 173 Q CA -1.157 54.494 55.803 -0.253 0.000 0.792 173 Q CB 2.180 30.797 28.738 -0.202 0.000 1.484 173 Q HN 0.255 nan 8.270 nan 0.000 0.446 174 V N 1.823 121.758 119.914 0.035 0.000 2.417 174 V HA 0.291 4.405 4.120 -0.011 0.000 0.291 174 V C -0.516 175.752 176.094 0.290 0.000 1.024 174 V CA -0.837 61.578 62.300 0.192 0.000 0.861 174 V CB 1.565 33.480 31.823 0.154 0.000 0.985 174 V HN 0.614 nan 8.190 nan 0.000 0.436 175 N N 3.436 122.370 118.700 0.391 0.000 2.422 175 N HA 0.386 5.119 4.740 -0.011 0.000 0.266 175 N C -0.421 175.164 175.510 0.125 0.000 1.007 175 N CA -0.027 53.184 53.050 0.269 0.000 0.941 175 N CB 1.745 40.360 38.487 0.214 0.000 1.115 175 N HN 0.827 nan 8.380 nan 0.000 0.492 176 S N 1.655 117.259 115.700 -0.160 0.000 2.568 176 S HA 0.947 5.410 4.470 -0.011 0.000 0.293 176 S C -0.055 173.932 174.600 -1.021 0.000 1.089 176 S CA -0.697 57.079 58.200 -0.707 0.000 0.945 176 S CB 1.893 64.797 63.200 -0.494 0.000 1.077 176 S HN 0.656 nan 8.310 nan 0.000 0.485 177 G N -0.856 106.999 108.800 -1.574 0.000 2.623 177 G HA2 0.800 4.754 3.960 -0.011 0.000 0.290 177 G HA3 0.800 4.754 3.960 -0.011 0.000 0.290 177 G C -0.547 173.999 174.900 -0.589 0.000 1.437 177 G CA -0.323 44.133 45.100 -1.073 0.000 0.798 177 G HN 1.544 nan 8.290 nan 0.000 0.488 178 G N -2.140 106.552 108.800 -0.179 0.000 2.466 178 G HA2 0.719 4.672 3.960 -0.011 0.000 0.291 178 G HA3 0.719 4.672 3.960 -0.011 0.000 0.291 178 G C -1.973 173.017 174.900 0.149 0.000 1.460 178 G CA 0.277 45.355 45.100 -0.037 0.000 0.791 178 G HN 1.850 nan 8.290 nan 0.000 0.505 179 V N -0.334 119.691 119.914 0.185 0.000 3.177 179 V HA 0.629 4.742 4.120 -0.011 0.000 0.287 179 V C -1.482 174.788 176.094 0.295 0.000 1.465 179 V CA -0.854 61.587 62.300 0.236 0.000 1.020 179 V CB 1.997 33.932 31.823 0.187 0.000 1.152 179 V HN 0.859 nan 8.190 nan 0.000 0.448 180 L N 5.420 126.789 121.223 0.244 0.000 2.295 180 L HA 0.697 5.031 4.340 -0.011 0.000 0.285 180 L C -0.932 176.058 176.870 0.199 0.000 1.035 180 L CA -0.524 54.444 54.840 0.214 0.000 0.806 180 L CB 1.530 43.666 42.059 0.129 0.000 1.214 180 L HN 0.434 nan 8.230 nan 0.000 0.426 181 L N 3.592 124.962 121.223 0.244 0.000 2.436 181 L HA 0.496 4.830 4.340 -0.011 0.000 0.268 181 L C -0.348 176.685 176.870 0.271 0.000 0.974 181 L CA -0.550 54.434 54.840 0.241 0.000 0.826 181 L CB 2.651 44.874 42.059 0.274 0.000 1.291 181 L HN 0.565 nan 8.230 nan 0.000 0.406 182 R N 3.748 124.377 120.500 0.214 0.000 2.220 182 R HA 0.575 4.909 4.340 -0.011 0.000 0.340 182 R C -1.273 175.159 176.300 0.219 0.000 1.076 182 R CA -0.320 55.916 56.100 0.227 0.000 0.920 182 R CB 0.327 30.728 30.300 0.169 0.000 1.062 182 R HN 0.544 nan 8.270 nan 0.000 0.469 183 L N 3.744 125.137 121.223 0.282 0.000 2.334 183 L HA 0.421 4.755 4.340 -0.011 0.000 0.272 183 L C -0.133 176.857 176.870 0.200 0.000 1.020 183 L CA -1.117 53.854 54.840 0.219 0.000 0.812 183 L CB 1.960 44.142 42.059 0.204 0.000 1.264 183 L HN 0.539 nan 8.230 nan 0.000 0.439 184 Q N 0.390 120.276 119.800 0.144 0.000 2.205 184 Q HA 0.428 4.761 4.340 -0.011 0.000 0.249 184 Q C -0.678 175.384 176.000 0.103 0.000 0.948 184 Q CA -0.783 55.092 55.803 0.120 0.000 0.895 184 Q CB 1.738 30.529 28.738 0.089 0.000 1.249 184 Q HN 0.290 nan 8.270 nan 0.000 0.458 185 V N 1.705 121.672 119.914 0.088 0.000 2.720 185 V HA 0.121 4.234 4.120 -0.011 0.000 0.307 185 V C 1.411 177.524 176.094 0.031 0.000 1.071 185 V CA 2.129 64.463 62.300 0.058 0.000 1.199 185 V CB 0.005 31.858 31.823 0.050 0.000 0.900 185 V HN 1.036 nan 8.190 nan 0.000 0.494 186 G N 3.299 112.097 108.800 -0.004 0.000 2.199 186 G HA2 -0.217 3.737 3.960 -0.011 0.000 0.254 186 G HA3 -0.217 3.737 3.960 -0.011 0.000 0.254 186 G C 0.102 175.003 174.900 0.001 0.000 0.982 186 G CA 0.213 45.302 45.100 -0.019 0.000 0.632 186 G HN 0.696 nan 8.290 nan 0.000 0.529 187 E N 1.165 121.384 120.200 0.032 0.000 2.360 187 E HA 0.359 4.703 4.350 -0.011 0.000 0.269 187 E C 0.112 176.771 176.600 0.097 0.000 1.022 187 E CA 0.129 56.574 56.400 0.075 0.000 0.887 187 E CB 0.592 30.351 29.700 0.098 0.000 0.990 187 E HN 0.581 nan 8.360 nan 0.000 0.426 188 E N 1.411 121.711 120.200 0.166 0.000 2.204 188 E HA 0.420 4.764 4.350 -0.011 0.000 0.276 188 E C -0.954 175.852 176.600 0.344 0.000 0.974 188 E CA -0.681 55.882 56.400 0.272 0.000 0.815 188 E CB 2.078 31.982 29.700 0.339 0.000 1.119 188 E HN 0.104 nan 8.360 nan 0.000 0.393 189 V N 2.838 122.996 119.914 0.406 0.000 2.709 189 V HA 0.598 4.711 4.120 -0.011 0.000 0.308 189 V C -1.152 175.188 176.094 0.410 0.000 1.062 189 V CA -0.764 61.620 62.300 0.140 0.000 0.901 189 V CB 0.952 32.579 31.823 -0.327 0.000 1.003 189 V HN 0.827 nan 8.190 nan 0.000 0.425 190 W N 3.777 125.123 121.300 0.075 0.000 3.005 190 W HA 0.831 5.482 4.660 -0.015 0.000 0.343 190 W C -2.478 174.031 176.519 -0.017 0.000 1.243 190 W CA -1.146 56.264 57.345 0.108 0.000 1.186 190 W CB 0.923 30.426 29.460 0.072 0.000 1.453 190 W HN 0.435 nan 8.180 nan 0.000 0.575 191 L N 2.391 123.701 121.223 0.145 0.000 2.330 191 L HA 0.986 5.319 4.340 -0.011 0.000 0.271 191 L C 0.106 177.100 176.870 0.206 0.000 1.013 191 L CA -1.233 53.582 54.840 -0.042 0.000 0.816 191 L CB 1.466 43.341 42.059 -0.308 0.000 1.287 191 L HN 0.792 nan 8.230 nan 0.000 0.435 192 A N 1.005 123.907 122.820 0.137 0.000 2.566 192 A HA 0.867 5.181 4.320 -0.011 0.000 0.292 192 A C -0.885 176.749 177.584 0.084 0.000 1.112 192 A CA -0.569 51.571 52.037 0.172 0.000 0.707 192 A CB 1.978 21.145 19.000 0.277 0.000 1.302 192 A HN 0.490 nan 8.150 nan 0.000 0.409 193 V N -0.564 119.398 119.914 0.080 0.000 3.096 193 V HA 0.753 4.866 4.120 -0.011 0.000 0.319 193 V C 0.144 176.291 176.094 0.087 0.000 1.103 193 V CA -0.407 61.942 62.300 0.082 0.000 1.016 193 V CB 1.464 33.361 31.823 0.122 0.000 1.090 193 V HN 1.182 nan 8.190 nan 0.000 0.449 194 N N 0.166 118.916 118.700 0.083 0.000 2.929 194 N HA 0.245 4.978 4.740 -0.011 0.000 0.301 194 N C 0.623 176.167 175.510 0.057 0.000 1.344 194 N CA 0.252 53.328 53.050 0.042 0.000 0.726 194 N CB -0.497 37.982 38.487 -0.013 0.000 1.192 194 N HN 0.575 nan 8.380 nan 0.000 0.444 195 D N -1.395 118.986 120.400 -0.031 0.000 2.269 195 D HA -0.045 4.589 4.640 -0.011 0.000 0.208 195 D C -0.229 176.198 176.300 0.212 0.000 0.963 195 D CA 0.819 54.832 54.000 0.021 0.000 0.864 195 D CB -0.078 40.633 40.800 -0.147 0.000 0.936 195 D HN 0.439 nan 8.370 nan 0.000 0.505 196 Y N 0.806 121.162 120.300 0.092 0.000 2.477 196 Y HA 0.119 4.660 4.550 -0.016 0.000 0.349 196 Y C 0.341 176.249 175.900 0.013 0.000 0.977 196 Y CA -1.003 57.088 58.100 -0.016 0.000 1.214 196 Y CB 0.268 38.689 38.460 -0.065 0.000 1.124 196 Y HN -0.033 nan 8.280 nan 0.000 0.521 197 Y N -0.356 120.014 120.300 0.117 0.000 2.717 197 Y HA 0.265 4.793 4.550 -0.036 0.000 0.250 197 Y C -0.232 175.679 175.900 0.019 0.000 1.149 197 Y CA -1.115 57.011 58.100 0.043 0.000 1.211 197 Y CB 0.074 38.547 38.460 0.022 0.000 1.289 197 Y HN 0.350 nan 8.280 nan 0.000 0.552 198 D N 2.564 122.754 120.400 -0.350 0.000 2.371 198 D HA 0.144 4.777 4.640 -0.011 0.000 0.256 198 D C -0.030 176.265 176.300 -0.009 0.000 1.193 198 D CA 0.273 54.136 54.000 -0.229 0.000 0.881 198 D CB 0.844 41.496 40.800 -0.247 0.000 1.143 198 D HN 0.538 nan 8.370 nan 0.000 0.473 199 M N 3.823 123.444 119.600 0.035 0.000 3.004 199 M HA 0.144 4.617 4.480 -0.011 0.000 0.365 199 M C -0.658 175.677 176.300 0.058 0.000 1.317 199 M CA -0.457 54.886 55.300 0.072 0.000 0.821 199 M CB 1.464 34.091 32.600 0.045 0.000 1.387 199 M HN -0.008 nan 8.290 nan 0.000 0.501 200 V N 1.349 121.286 119.914 0.038 0.000 2.304 200 V HA 0.443 4.556 4.120 -0.011 0.000 0.262 200 V C 0.811 176.946 176.094 0.068 0.000 1.061 200 V CA -0.554 61.757 62.300 0.018 0.000 0.872 200 V CB 0.504 32.289 31.823 -0.064 0.000 1.077 200 V HN 0.587 nan 8.190 nan 0.000 0.480 201 G N 4.462 113.321 108.800 0.098 0.000 2.476 201 G HA2 0.563 4.516 3.960 -0.011 0.000 0.269 201 G HA3 0.563 4.516 3.960 -0.011 0.000 0.269 201 G C 0.010 174.965 174.900 0.091 0.000 1.195 201 G CA -0.665 44.486 45.100 0.084 0.000 0.843 201 G HN 0.840 nan 8.290 nan 0.000 0.545 202 I N -1.228 119.375 120.570 0.054 0.000 3.138 202 I HA 0.264 4.428 4.170 -0.011 0.000 0.288 202 I C 0.382 176.523 176.117 0.040 0.000 1.148 202 I CA -0.820 60.508 61.300 0.046 0.000 1.315 202 I CB 0.463 38.475 38.000 0.020 0.000 1.426 202 I HN 0.401 nan 8.210 nan 0.000 0.615 203 Q N 2.052 121.865 119.800 0.020 0.000 2.308 203 Q HA 0.156 4.489 4.340 -0.011 0.000 0.313 203 Q C 1.025 177.035 176.000 0.017 0.000 1.075 203 Q CA 1.320 57.130 55.803 0.011 0.000 0.995 203 Q CB 0.360 29.094 28.738 -0.006 0.000 1.107 203 Q HN 1.112 nan 8.270 nan 0.000 0.380 204 G N 1.803 110.617 108.800 0.024 0.000 2.175 204 G HA2 -0.253 3.701 3.960 -0.011 0.000 0.244 204 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.244 204 G C 0.099 175.019 174.900 0.032 0.000 0.982 204 G CA 0.088 45.203 45.100 0.024 0.000 0.641 204 G HN 0.564 nan 8.290 nan 0.000 0.527 205 S N 0.807 116.533 115.700 0.044 0.000 2.659 205 S HA 0.607 5.071 4.470 -0.011 0.000 0.312 205 S C -0.799 173.851 174.600 0.083 0.000 1.114 205 S CA -0.634 57.599 58.200 0.055 0.000 1.063 205 S CB 1.092 64.318 63.200 0.043 0.000 0.996 205 S HN 0.289 nan 8.310 nan 0.000 0.478 206 D N 1.817 122.277 120.400 0.100 0.000 2.506 206 D HA 0.534 5.167 4.640 -0.011 0.000 0.254 206 D C -0.731 175.679 176.300 0.183 0.000 1.089 206 D CA -0.476 53.602 54.000 0.131 0.000 1.050 206 D CB 1.992 42.865 40.800 0.122 0.000 1.221 206 D HN 0.411 nan 8.370 nan 0.000 0.589 207 S N 0.072 115.909 115.700 0.229 0.000 2.532 207 S HA 0.543 5.007 4.470 -0.011 0.000 0.299 207 S C -0.928 173.941 174.600 0.448 0.000 1.105 207 S CA -0.649 57.754 58.200 0.338 0.000 1.018 207 S CB 2.015 65.404 63.200 0.314 0.000 1.021 207 S HN 0.250 nan 8.310 nan 0.000 0.483 208 V N 4.331 124.517 119.914 0.452 0.000 2.841 208 V HA 0.791 4.904 4.120 -0.011 0.000 0.310 208 V C -2.048 174.194 176.094 0.248 0.000 1.090 208 V CA -0.700 61.797 62.300 0.327 0.000 0.930 208 V CB 1.959 33.923 31.823 0.235 0.000 1.014 208 V HN 0.796 nan 8.190 nan 0.000 0.425 209 F N 4.664 124.455 119.950 -0.266 0.000 2.536 209 F HA 0.816 5.336 4.527 -0.013 0.000 0.322 209 F C -0.354 175.340 175.800 -0.177 0.000 1.144 209 F CA -0.625 57.165 58.000 -0.350 0.000 0.924 209 F CB 1.981 40.378 39.000 -1.004 0.000 1.181 209 F HN 0.442 nan 8.300 nan 0.000 0.438 210 S N 2.655 118.147 115.700 -0.346 0.000 2.568 210 S HA 0.973 5.437 4.470 -0.011 0.000 0.293 210 S C -0.449 173.413 174.600 -1.229 0.000 1.089 210 S CA -0.603 57.118 58.200 -0.798 0.000 0.945 210 S CB 1.989 64.997 63.200 -0.320 0.000 1.077 210 S HN 1.061 nan 8.310 nan 0.000 0.485 211 G N 1.101 108.826 108.800 -1.792 0.000 2.720 211 G HA2 0.755 4.709 3.960 -0.011 0.000 0.295 211 G HA3 0.755 4.709 3.960 -0.011 0.000 0.295 211 G C -1.745 172.651 174.900 -0.841 0.000 1.437 211 G CA -0.750 43.458 45.100 -1.487 0.000 0.886 211 G HN 0.660 nan 8.290 nan 0.000 0.509 212 F N -0.397 119.202 119.950 -0.585 0.000 2.650 212 F HA 0.651 5.170 4.527 -0.012 0.000 0.310 212 F C -1.083 174.465 175.800 -0.421 0.000 1.112 212 F CA -1.590 56.219 58.000 -0.318 0.000 0.986 212 F CB 1.514 40.355 39.000 -0.266 0.000 1.285 212 F HN 0.522 nan 8.300 nan 0.000 0.440 213 L N 3.696 124.706 121.223 -0.356 0.000 2.477 213 L HA 0.341 4.675 4.340 -0.011 0.000 0.272 213 L C -0.386 176.255 176.870 -0.380 0.000 1.157 213 L CA 0.287 54.624 54.840 -0.838 0.000 0.889 213 L CB 0.626 42.297 42.059 -0.647 0.000 1.158 213 L HN 0.937 nan 8.230 nan 0.000 0.473 214 L N 4.543 125.463 121.223 -0.505 0.000 2.269 214 L HA 0.230 4.563 4.340 -0.011 0.000 0.200 214 L C -0.272 176.168 176.870 -0.717 0.000 1.069 214 L CA 0.298 54.751 54.840 -0.645 0.000 0.804 214 L CB 0.003 41.496 42.059 -0.944 0.000 0.987 214 L HN 0.458 nan 8.230 nan 0.000 0.468 215 F N 0.699 120.596 119.950 -0.088 0.000 2.610 215 F HA 0.396 4.917 4.527 -0.010 0.000 0.355 215 F C -2.296 173.487 175.800 -0.028 0.000 1.140 215 F CA -3.580 54.395 58.000 -0.040 0.000 1.037 215 F CB 0.068 39.058 39.000 -0.016 0.000 1.287 215 F HN -0.244 nan 8.300 nan 0.000 0.457 216 P HA 0.048 nan 4.420 nan 0.000 0.263 216 P C -0.559 176.822 177.300 0.135 0.000 1.175 216 P CA 0.547 63.718 63.100 0.119 0.000 0.761 216 P CB 0.920 32.685 31.700 0.107 0.000 0.794 217 D N 0.000 120.481 120.400 0.135 0.000 6.856 217 D HA 0.000 4.633 4.640 -0.011 0.000 0.175 217 D CA 0.000 54.069 54.000 0.116 0.000 0.868 217 D CB 0.000 40.869 40.800 0.115 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683