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 1pk6_1_C 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 0.000 176.644 176.600 0.073 0.000 0.988 89 K CA 0.000 56.383 56.287 0.160 0.000 0.838 89 K CB 0.000 32.606 32.500 0.176 0.000 1.064 90 F N 1.084 121.066 119.950 0.054 0.000 2.660 90 F HA 0.191 4.719 4.527 0.000 0.000 0.302 90 F C 0.696 176.530 175.800 0.057 0.000 1.103 90 F CA 0.015 58.048 58.000 0.056 0.000 1.340 90 F CB 0.750 39.776 39.000 0.043 0.000 1.048 90 F HN 0.066 nan 8.300 nan 0.000 0.551 91 Q N -0.253 119.668 119.800 0.200 0.000 2.572 91 Q HA 0.541 4.880 4.340 -0.000 0.000 0.284 91 Q C -0.851 175.238 176.000 0.149 0.000 1.091 91 Q CA -0.657 55.227 55.803 0.135 0.000 0.840 91 Q CB 2.250 31.050 28.738 0.104 0.000 1.433 91 Q HN -0.046 nan 8.270 nan 0.000 0.471 92 S N 0.130 115.920 115.700 0.151 0.000 2.626 92 S HA 0.598 5.068 4.470 -0.000 0.000 0.275 92 S C -1.920 172.851 174.600 0.286 0.000 1.175 92 S CA -0.491 57.881 58.200 0.285 0.000 0.982 92 S CB 1.113 64.617 63.200 0.506 0.000 1.093 92 S HN 0.368 nan 8.310 nan 0.000 0.472 93 V N 6.552 126.656 119.914 0.318 0.000 3.048 93 V HA 0.963 5.083 4.120 -0.000 0.000 0.303 93 V C -1.999 174.300 176.094 0.343 0.000 1.214 93 V CA -0.676 61.779 62.300 0.257 0.000 0.984 93 V CB 1.941 33.824 31.823 0.101 0.000 1.054 93 V HN 1.063 nan 8.190 nan 0.000 0.430 94 F N 1.958 121.966 119.950 0.097 0.000 2.703 94 F HA 0.853 5.380 4.527 -0.000 0.000 0.308 94 F C -1.096 174.666 175.800 -0.063 0.000 1.126 94 F CA -0.476 57.544 58.000 0.033 0.000 0.959 94 F CB 1.926 40.971 39.000 0.075 0.000 1.297 94 F HN 0.350 nan 8.300 nan 0.000 0.441 95 T N 2.969 117.558 114.554 0.058 0.000 3.050 95 T HA 0.601 4.951 4.350 -0.000 0.000 0.310 95 T C -1.085 173.654 174.700 0.065 0.000 0.978 95 T CA -0.591 61.478 62.100 -0.052 0.000 1.013 95 T CB 1.270 70.114 68.868 -0.041 0.000 1.000 95 T HN 0.993 nan 8.240 nan 0.000 0.447 96 V N 0.919 120.842 119.914 0.015 0.000 2.960 96 V HA 1.010 5.130 4.120 -0.000 0.000 0.315 96 V C -0.129 176.046 176.094 0.134 0.000 1.087 96 V CA -0.732 61.585 62.300 0.028 0.000 0.982 96 V CB 2.021 33.730 31.823 -0.189 0.000 1.039 96 V HN 0.740 nan 8.190 nan 0.000 0.437 97 T N 1.110 115.849 114.554 0.308 0.000 2.883 97 T HA 0.562 4.912 4.350 -0.000 0.000 0.296 97 T C -0.889 174.085 174.700 0.457 0.000 1.117 97 T CA -0.792 61.572 62.100 0.440 0.000 1.006 97 T CB 1.998 71.015 68.868 0.247 0.000 1.191 97 T HN 1.032 nan 8.240 nan 0.000 0.508 98 R N 2.624 123.328 120.500 0.339 0.000 2.215 98 R HA 0.388 4.727 4.340 -0.000 0.000 0.337 98 R C -0.487 175.863 176.300 0.084 0.000 1.010 98 R CA -0.324 55.817 56.100 0.068 0.000 0.871 98 R CB 0.532 30.705 30.300 -0.212 0.000 1.134 98 R HN 0.568 nan 8.270 nan 0.000 0.477 99 Q N 3.568 123.419 119.800 0.085 0.000 2.560 99 Q HA 0.223 4.563 4.340 -0.000 0.000 0.238 99 Q C -1.489 174.551 176.000 0.067 0.000 1.079 99 Q CA -0.192 55.660 55.803 0.082 0.000 0.866 99 Q CB 1.440 30.232 28.738 0.090 0.000 1.153 99 Q HN 0.641 nan 8.270 nan 0.000 0.530 100 T N 0.129 114.722 114.554 0.066 0.000 3.003 100 T HA 0.073 4.423 4.350 -0.000 0.000 0.354 100 T C -0.528 174.232 174.700 0.100 0.000 1.651 100 T CA -0.468 61.677 62.100 0.074 0.000 1.103 100 T CB 1.123 70.016 68.868 0.042 0.000 1.450 100 T HN 0.692 nan 8.240 nan 0.000 0.484 101 H N 2.176 121.259 119.070 0.023 0.000 2.512 101 H HA 0.412 4.968 4.556 -0.000 0.000 0.279 101 H C 0.780 176.125 175.328 0.029 0.000 0.999 101 H CA 0.881 56.944 56.048 0.026 0.000 1.283 101 H CB 0.462 30.238 29.762 0.023 0.000 1.421 101 H HN 0.443 nan 8.280 nan 0.000 0.554 102 Q N 2.701 122.506 119.800 0.009 0.000 2.286 102 Q HA 0.196 4.535 4.340 -0.000 0.000 0.257 102 Q C -2.199 173.784 176.000 -0.027 0.000 0.941 102 Q CA -2.143 53.644 55.803 -0.026 0.000 0.912 102 Q CB 1.387 30.140 28.738 0.025 0.000 1.192 102 Q HN 0.398 nan 8.270 nan 0.000 0.410 103 P HA 0.257 nan 4.420 nan 0.000 0.277 103 P C -2.592 174.745 177.300 0.062 0.000 1.271 103 P CA -1.422 61.708 63.100 0.050 0.000 0.795 103 P CB -0.134 31.647 31.700 0.136 0.000 1.101 104 P HA 0.198 nan 4.420 nan 0.000 0.274 104 P C -0.525 176.751 177.300 -0.040 0.000 1.256 104 P CA -0.185 62.918 63.100 0.006 0.000 0.795 104 P CB 0.043 31.744 31.700 0.003 0.000 1.038 105 A N 1.876 124.626 122.820 -0.117 0.000 2.371 105 A HA 0.475 4.794 4.320 -0.000 0.000 0.257 105 A C -2.221 175.200 177.584 -0.271 0.000 1.089 105 A CA -1.384 50.513 52.037 -0.235 0.000 0.794 105 A CB -1.119 17.784 19.000 -0.163 0.000 1.029 105 A HN 0.390 nan 8.150 nan 0.000 0.488 106 P HA 0.021 nan 4.420 nan 0.000 0.267 106 P C -0.316 176.914 177.300 -0.117 0.000 1.200 106 P CA 0.127 63.049 63.100 -0.296 0.000 0.772 106 P CB 0.190 31.681 31.700 -0.347 0.000 0.855 107 N N -0.772 117.910 118.700 -0.030 0.000 2.699 107 N HA -0.152 4.588 4.740 -0.000 0.000 0.256 107 N C -0.374 175.116 175.510 -0.034 0.000 0.993 107 N CA 1.277 54.317 53.050 -0.016 0.000 0.759 107 N CB -1.256 37.214 38.487 -0.028 0.000 0.906 107 N HN 0.589 nan 8.380 nan 0.000 0.541 108 S N -1.550 114.134 115.700 -0.027 0.000 2.685 108 S HA 0.658 5.128 4.470 -0.000 0.000 0.282 108 S C -0.181 174.411 174.600 -0.013 0.000 1.159 108 S CA -1.132 57.039 58.200 -0.048 0.000 0.833 108 S CB 2.567 65.721 63.200 -0.076 0.000 1.151 108 S HN 0.241 nan 8.310 nan 0.000 0.485 109 L N 1.386 122.579 121.223 -0.049 0.000 2.416 109 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 109 L C -0.754 176.122 176.870 0.010 0.000 1.161 109 L CA -0.706 54.132 54.840 -0.003 0.000 0.845 109 L CB 0.144 42.086 42.059 -0.195 0.000 1.119 109 L HN 0.643 nan 8.230 nan 0.000 0.464 110 I N 5.912 126.525 120.570 0.072 0.000 2.363 110 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 110 I C 0.402 176.530 176.117 0.018 0.000 1.075 110 I CA -0.082 61.206 61.300 -0.019 0.000 1.333 110 I CB 0.369 38.334 38.000 -0.057 0.000 1.415 110 I HN 0.594 nan 8.210 nan 0.000 0.502 111 R N 5.683 126.143 120.500 -0.067 0.000 2.265 111 R HA 0.398 4.737 4.340 -0.000 0.000 0.314 111 R C -1.280 174.971 176.300 -0.082 0.000 1.053 111 R CA -0.463 55.664 56.100 0.047 0.000 0.931 111 R CB 0.817 31.129 30.300 0.021 0.000 1.024 111 R HN 0.356 nan 8.270 nan 0.000 0.457 112 F N 4.207 124.340 119.950 0.305 0.000 2.332 112 F HA 0.154 4.681 4.527 -0.001 0.000 0.368 112 F C 1.330 177.285 175.800 0.259 0.000 1.110 112 F CA -0.711 57.430 58.000 0.236 0.000 1.087 112 F CB 1.061 40.157 39.000 0.161 0.000 1.235 112 F HN 0.553 nan 8.300 nan 0.000 0.470 113 N N 1.748 120.602 118.700 0.256 0.000 2.416 113 N HA 0.074 4.814 4.740 -0.000 0.000 0.177 113 N C 0.234 175.861 175.510 0.196 0.000 1.036 113 N CA 0.305 53.477 53.050 0.205 0.000 0.901 113 N CB 0.236 38.794 38.487 0.117 0.000 0.976 113 N HN 0.397 nan 8.380 nan 0.000 0.444 114 A N 0.715 123.658 122.820 0.204 0.000 2.337 114 A HA 0.652 4.971 4.320 -0.000 0.000 0.329 114 A C -0.672 177.017 177.584 0.176 0.000 1.146 114 A CA -0.632 51.505 52.037 0.168 0.000 0.800 114 A CB 1.747 20.831 19.000 0.141 0.000 1.220 114 A HN -0.014 nan 8.150 nan 0.000 0.472 115 V N 3.433 123.435 119.914 0.146 0.000 2.459 115 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 115 V C 0.725 176.884 176.094 0.109 0.000 1.029 115 V CA -0.255 62.127 62.300 0.136 0.000 0.874 115 V CB 1.351 33.258 31.823 0.140 0.000 0.985 115 V HN 0.930 nan 8.190 nan 0.000 0.438 116 L N 2.207 123.490 121.223 0.100 0.000 2.362 116 L HA 0.303 4.643 4.340 -0.000 0.000 0.204 116 L C 0.882 177.795 176.870 0.072 0.000 1.060 116 L CA 0.855 55.741 54.840 0.076 0.000 0.827 116 L CB 0.585 42.681 42.059 0.063 0.000 1.027 116 L HN 0.713 nan 8.230 nan 0.000 0.474 117 T N -0.653 113.955 114.554 0.089 0.000 3.041 117 T HA 0.387 4.737 4.350 -0.000 0.000 0.321 117 T C -1.410 173.383 174.700 0.156 0.000 1.184 117 T CA -0.404 61.753 62.100 0.095 0.000 1.050 117 T CB 1.130 70.034 68.868 0.060 0.000 1.159 117 T HN 0.101 nan 8.240 nan 0.000 0.469 118 N N 4.077 122.871 118.700 0.158 0.000 2.861 118 N HA 0.250 4.989 4.740 -0.000 0.000 0.203 118 N C -1.810 173.792 175.510 0.153 0.000 1.339 118 N CA -0.838 52.335 53.050 0.206 0.000 1.208 118 N CB 0.912 39.526 38.487 0.211 0.000 1.579 118 N HN 0.374 nan 8.380 nan 0.000 0.583 119 P HA -0.142 nan 4.420 nan 0.000 0.218 119 P C 0.569 177.929 177.300 0.099 0.000 1.148 119 P CA 1.334 64.496 63.100 0.104 0.000 0.822 119 P CB 0.518 32.273 31.700 0.093 0.000 0.784 120 Q N -1.289 118.584 119.800 0.121 0.000 2.392 120 Q HA 0.305 4.645 4.340 -0.000 0.000 0.203 120 Q C 1.427 177.466 176.000 0.066 0.000 0.917 120 Q CA 0.822 56.682 55.803 0.094 0.000 0.939 120 Q CB -0.497 28.311 28.738 0.117 0.000 1.063 120 Q HN 0.335 nan 8.270 nan 0.000 0.516 121 G N 0.747 109.596 108.800 0.083 0.000 2.160 121 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.251 121 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.251 121 G C 0.264 175.162 174.900 -0.003 0.000 1.008 121 G CA 0.461 45.590 45.100 0.048 0.000 0.724 121 G HN 0.293 nan 8.290 nan 0.000 0.514 122 D N -1.362 119.052 120.400 0.024 0.000 2.178 122 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 122 D C 0.965 177.140 176.300 -0.208 0.000 0.974 122 D CA 0.878 54.807 54.000 -0.118 0.000 0.841 122 D CB 0.040 40.879 40.800 0.066 0.000 0.953 122 D HN 0.601 nan 8.370 nan 0.000 0.478 123 Y N 1.145 121.322 120.300 -0.204 0.000 2.326 123 Y HA 0.260 4.811 4.550 0.000 0.000 0.337 123 Y C -0.565 175.267 175.900 -0.114 0.000 1.023 123 Y CA -0.954 56.980 58.100 -0.276 0.000 1.143 123 Y CB 0.948 39.065 38.460 -0.572 0.000 1.183 123 Y HN -0.314 nan 8.280 nan 0.000 0.485 124 D N 3.968 124.021 120.400 -0.577 0.000 2.392 124 D HA 0.102 4.742 4.640 -0.000 0.000 0.228 124 D C 0.790 176.891 176.300 -0.333 0.000 1.074 124 D CA -0.131 53.675 54.000 -0.323 0.000 0.838 124 D CB 1.380 42.013 40.800 -0.279 0.000 1.067 124 D HN 0.780 nan 8.370 nan 0.000 0.511 125 T N 0.020 114.569 114.554 -0.008 0.000 3.072 125 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 125 T C 1.661 176.385 174.700 0.040 0.000 1.127 125 T CA 0.495 62.679 62.100 0.140 0.000 1.107 125 T CB 0.101 69.100 68.868 0.219 0.000 0.910 125 T HN 0.140 nan 8.240 nan 0.000 0.513 126 S N 1.571 117.252 115.700 -0.032 0.000 2.436 126 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 126 S C 2.284 176.837 174.600 -0.079 0.000 1.014 126 S CA 1.275 59.449 58.200 -0.043 0.000 0.950 126 S CB -0.212 62.959 63.200 -0.049 0.000 0.784 126 S HN 0.912 nan 8.310 nan 0.000 0.504 127 T N -2.957 111.518 114.554 -0.132 0.000 2.971 127 T HA 0.426 4.776 4.350 -0.000 0.000 0.252 127 T C 1.383 175.973 174.700 -0.183 0.000 1.022 127 T CA 0.751 62.748 62.100 -0.172 0.000 0.980 127 T CB 0.385 69.126 68.868 -0.212 0.000 1.044 127 T HN 0.451 nan 8.240 nan 0.000 0.501 128 G N 1.667 110.358 108.800 -0.182 0.000 2.147 128 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 128 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 128 G C -0.208 174.590 174.900 -0.171 0.000 1.005 128 G CA 0.216 45.282 45.100 -0.057 0.000 0.713 128 G HN 0.690 nan 8.290 nan 0.000 0.515 129 K N -0.764 119.376 120.400 -0.433 0.000 2.318 129 K HA 0.621 4.941 4.320 -0.000 0.000 0.249 129 K C -0.801 175.600 176.600 -0.332 0.000 0.942 129 K CA -1.024 55.132 56.287 -0.219 0.000 0.808 129 K CB 1.972 34.373 32.500 -0.165 0.000 1.189 129 K HN 0.140 nan 8.250 nan 0.000 0.428 130 F N 1.152 121.037 119.950 -0.109 0.000 2.404 130 F HA 0.355 4.882 4.527 -0.000 0.000 0.339 130 F C -0.614 175.169 175.800 -0.029 0.000 1.105 130 F CA 0.076 58.019 58.000 -0.096 0.000 1.087 130 F CB 1.433 40.482 39.000 0.081 0.000 1.143 130 F HN 0.279 nan 8.300 nan 0.000 0.491 131 T N 5.973 120.012 114.554 -0.858 0.000 2.841 131 T HA 0.185 4.535 4.350 -0.000 0.000 0.285 131 T C -1.129 173.040 174.700 -0.885 0.000 0.991 131 T CA -0.480 61.265 62.100 -0.593 0.000 0.966 131 T CB 0.857 69.538 68.868 -0.310 0.000 0.962 131 T HN 0.871 nan 8.240 nan 0.000 0.438 132 C N 4.493 123.491 119.300 -0.504 0.000 2.648 132 C HA 0.266 4.725 4.460 -0.000 0.000 0.415 132 C C 1.529 176.444 174.990 -0.125 0.000 1.366 132 C CA 0.237 59.109 59.018 -0.244 0.000 1.756 132 C CB -0.959 26.803 27.740 0.036 0.000 2.549 132 C HN 0.972 nan 8.230 nan 0.000 0.597 133 K N 3.076 123.446 120.400 -0.051 0.000 2.273 133 K HA 0.178 4.498 4.320 -0.000 0.000 0.206 133 K C -0.109 176.518 176.600 0.046 0.000 1.072 133 K CA 0.535 56.808 56.287 -0.023 0.000 0.953 133 K CB 0.280 32.759 32.500 -0.034 0.000 1.043 133 K HN 0.525 nan 8.250 nan 0.000 0.477 134 V N 5.552 125.555 119.914 0.148 0.000 2.333 134 V HA 0.188 4.308 4.120 -0.000 0.000 0.274 134 V C -2.265 174.008 176.094 0.298 0.000 1.028 134 V CA -2.008 60.396 62.300 0.174 0.000 0.851 134 V CB 0.997 32.920 31.823 0.167 0.000 1.000 134 V HN 0.163 nan 8.190 nan 0.000 0.456 135 P HA 0.459 nan 4.420 nan 0.000 0.269 135 P C 0.207 177.678 177.300 0.284 0.000 1.215 135 P CA 0.632 63.886 63.100 0.256 0.000 0.780 135 P CB 1.451 33.248 31.700 0.162 0.000 0.898 136 G N 0.464 109.461 108.800 0.328 0.000 2.357 136 G HA2 0.142 4.102 3.960 -0.000 0.000 0.289 136 G HA3 0.142 4.102 3.960 -0.000 0.000 0.289 136 G C -1.972 173.114 174.900 0.310 0.000 1.302 136 G CA -0.795 44.459 45.100 0.256 0.000 0.936 136 G HN 0.657 nan 8.290 nan 0.000 0.513 137 L N 0.661 121.989 121.223 0.175 0.000 2.281 137 L HA 0.767 5.107 4.340 -0.000 0.000 0.285 137 L C -0.869 175.943 176.870 -0.096 0.000 1.074 137 L CA -0.516 54.402 54.840 0.129 0.000 0.817 137 L CB 0.086 42.227 42.059 0.138 0.000 1.168 137 L HN 0.518 nan 8.230 nan 0.000 0.434 138 Y N 4.186 124.430 120.300 -0.094 0.000 2.528 138 Y HA 0.453 5.003 4.550 -0.000 0.000 0.335 138 Y C -0.873 174.785 175.900 -0.404 0.000 1.093 138 Y CA -0.320 57.580 58.100 -0.334 0.000 1.134 138 Y CB 1.518 39.690 38.460 -0.480 0.000 1.253 138 Y HN 0.493 nan 8.280 nan 0.000 0.478 139 Y N 2.257 122.091 120.300 -0.777 0.000 2.364 139 Y HA 0.627 5.177 4.550 -0.001 0.000 0.340 139 Y C -2.032 173.218 175.900 -1.084 0.000 0.975 139 Y CA -2.283 55.353 58.100 -0.773 0.000 1.089 139 Y CB 0.674 38.606 38.460 -0.879 0.000 1.192 139 Y HN 0.450 nan 8.280 nan 0.000 0.454 140 F N 5.488 124.978 119.950 -0.767 0.000 2.520 140 F HA 0.715 5.242 4.527 -0.001 0.000 0.322 140 F C -0.674 174.656 175.800 -0.783 0.000 1.103 140 F CA -1.073 56.535 58.000 -0.653 0.000 0.926 140 F CB 2.040 40.938 39.000 -0.170 0.000 1.154 140 F HN 0.373 nan 8.300 nan 0.000 0.453 141 V N 4.447 124.107 119.914 -0.422 0.000 3.048 141 V HA 0.703 4.823 4.120 -0.000 0.000 0.303 141 V C -1.983 174.094 176.094 -0.029 0.000 1.214 141 V CA -0.653 61.422 62.300 -0.375 0.000 0.984 141 V CB 2.314 33.794 31.823 -0.570 0.000 1.054 141 V HN 0.688 nan 8.190 nan 0.000 0.430 142 Y N 3.129 123.330 120.300 -0.165 0.000 2.588 142 Y HA 0.791 5.341 4.550 -0.000 0.000 0.343 142 Y C -1.118 174.571 175.900 -0.350 0.000 1.065 142 Y CA -1.000 57.059 58.100 -0.068 0.000 1.038 142 Y CB 1.864 40.334 38.460 0.017 0.000 1.297 142 Y HN 0.673 nan 8.280 nan 0.000 0.467 143 H N 2.090 121.286 119.070 0.209 0.000 3.078 143 H HA 0.698 5.254 4.556 -0.000 0.000 0.319 143 H C -1.313 174.201 175.328 0.309 0.000 0.995 143 H CA -0.576 55.559 56.048 0.146 0.000 1.417 143 H CB 1.648 31.447 29.762 0.062 0.000 1.598 143 H HN 0.998 nan 8.280 nan 0.000 0.515 144 A N 3.029 126.121 122.820 0.454 0.000 2.287 144 A HA 0.490 4.809 4.320 -0.000 0.000 0.317 144 A C 0.043 177.839 177.584 0.353 0.000 1.220 144 A CA -0.603 51.664 52.037 0.384 0.000 0.835 144 A CB 0.822 20.024 19.000 0.337 0.000 1.180 144 A HN 0.521 nan 8.150 nan 0.000 0.500 145 S N 2.929 118.789 115.700 0.267 0.000 2.545 145 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 145 S C -0.235 174.498 174.600 0.221 0.000 1.299 145 S CA -0.368 57.950 58.200 0.197 0.000 1.048 145 S CB 0.173 63.442 63.200 0.116 0.000 0.938 145 S HN 0.874 nan 8.310 nan 0.000 0.496 146 H N -0.294 118.802 119.070 0.044 0.000 3.046 146 H HA 0.447 5.003 4.556 -0.000 0.000 0.361 146 H C -0.673 174.649 175.328 -0.010 0.000 1.235 146 H CA -0.865 55.187 56.048 0.006 0.000 1.146 146 H CB 0.856 30.620 29.762 0.004 0.000 1.859 146 H HN 0.536 nan 8.280 nan 0.000 0.548 147 T N -0.941 113.611 114.554 -0.003 0.000 3.145 147 T HA 0.694 5.043 4.350 -0.000 0.000 0.281 147 T C 0.352 175.032 174.700 -0.034 0.000 1.003 147 T CA 0.217 62.284 62.100 -0.055 0.000 0.901 147 T CB -0.100 68.743 68.868 -0.042 0.000 1.112 147 T HN 0.897 nan 8.240 nan 0.000 0.535 148 A N 1.092 123.919 122.820 0.011 0.000 2.557 148 A HA 0.705 5.025 4.320 -0.000 0.000 0.292 148 A C -1.347 176.216 177.584 -0.036 0.000 1.139 148 A CA -1.113 50.884 52.037 -0.067 0.000 0.665 148 A CB 0.400 19.304 19.000 -0.161 0.000 1.285 148 A HN 0.146 nan 8.150 nan 0.000 0.433 149 N N -0.169 118.377 118.700 -0.258 0.000 2.356 149 N HA 0.375 5.115 4.740 -0.000 0.000 0.252 149 N C -0.820 174.527 175.510 -0.272 0.000 1.241 149 N CA 0.493 53.302 53.050 -0.403 0.000 0.861 149 N CB 0.522 38.317 38.487 -1.154 0.000 1.075 149 N HN 0.697 nan 8.380 nan 0.000 0.461 150 L N 2.614 123.713 121.223 -0.207 0.000 2.505 150 L HA 0.491 4.831 4.340 -0.000 0.000 0.266 150 L C -1.620 175.236 176.870 -0.023 0.000 0.954 150 L CA -0.475 54.262 54.840 -0.170 0.000 0.852 150 L CB 1.398 43.197 42.059 -0.434 0.000 1.282 150 L HN 0.548 nan 8.230 nan 0.000 0.403 151 c N 4.253 122.911 118.600 0.097 0.000 2.369 151 c HA 0.817 5.387 4.570 -0.000 0.000 0.322 151 c C -0.252 173.867 174.090 0.048 0.000 1.258 151 c CA -0.854 55.541 56.329 0.110 0.000 1.487 151 c CB 1.396 43.986 42.510 0.134 0.000 2.165 151 c HN 0.606 nan 8.230 nan 0.000 0.483 152 V N 4.873 124.808 119.914 0.036 0.000 2.459 152 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 152 V C -0.624 175.442 176.094 -0.047 0.000 1.029 152 V CA -0.410 61.835 62.300 -0.092 0.000 0.874 152 V CB 1.561 33.132 31.823 -0.420 0.000 0.985 152 V HN 0.603 nan 8.190 nan 0.000 0.438 153 L N 5.260 126.440 121.223 -0.072 0.000 2.341 153 L HA 0.590 4.929 4.340 -0.000 0.000 0.278 153 L C -0.473 176.315 176.870 -0.137 0.000 1.005 153 L CA -0.162 54.619 54.840 -0.100 0.000 0.818 153 L CB 1.619 43.658 42.059 -0.033 0.000 1.259 153 L HN 0.541 nan 8.230 nan 0.000 0.418 154 L N 3.270 124.361 121.223 -0.218 0.000 2.282 154 L HA 0.549 4.889 4.340 -0.000 0.000 0.288 154 L C -1.313 175.272 176.870 -0.476 0.000 1.033 154 L CA -0.262 54.422 54.840 -0.259 0.000 0.807 154 L CB 0.715 42.694 42.059 -0.133 0.000 1.209 154 L HN 0.448 nan 8.230 nan 0.000 0.423 155 Y N 4.383 124.275 120.300 -0.681 0.000 2.409 155 Y HA 0.553 5.103 4.550 -0.001 0.000 0.339 155 Y C -0.150 175.233 175.900 -0.862 0.000 1.033 155 Y CA -0.600 56.958 58.100 -0.903 0.000 1.094 155 Y CB 1.613 39.100 38.460 -1.621 0.000 1.210 155 Y HN 0.473 nan 8.280 nan 0.000 0.456 156 R N 1.469 121.706 120.500 -0.438 0.000 2.483 156 R HA 0.324 4.663 4.340 -0.000 0.000 0.303 156 R C -0.735 175.483 176.300 -0.138 0.000 0.987 156 R CA -0.239 55.700 56.100 -0.269 0.000 0.881 156 R CB 0.964 31.161 30.300 -0.172 0.000 1.177 156 R HN 0.868 nan 8.270 nan 0.000 0.451 157 S N 2.783 118.471 115.700 -0.020 0.000 3.477 157 S HA -0.217 4.252 4.470 -0.000 0.000 0.371 157 S C 0.992 175.673 174.600 0.134 0.000 0.965 157 S CA 1.297 59.568 58.200 0.119 0.000 1.239 157 S CB -1.306 61.942 63.200 0.081 0.000 0.918 157 S HN 1.219 nan 8.310 nan 0.000 0.498 158 G N -2.062 106.856 108.800 0.197 0.000 2.199 158 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 158 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 158 G C 0.084 175.122 174.900 0.231 0.000 0.982 158 G CA -0.008 45.251 45.100 0.264 0.000 0.632 158 G HN 1.266 nan 8.290 nan 0.000 0.529 159 V N 1.244 121.216 119.914 0.097 0.000 2.398 159 V HA 0.479 4.598 4.120 -0.000 0.000 0.286 159 V C 0.684 176.614 176.094 -0.274 0.000 1.026 159 V CA -0.797 61.499 62.300 -0.008 0.000 0.868 159 V CB 1.746 33.538 31.823 -0.052 0.000 0.982 159 V HN 0.380 nan 8.190 nan 0.000 0.443 160 K N 3.392 123.482 120.400 -0.516 0.000 2.378 160 K HA 0.250 4.570 4.320 -0.000 0.000 0.288 160 K C 0.426 176.712 176.600 -0.522 0.000 1.057 160 K CA -0.171 55.510 56.287 -1.009 0.000 0.971 160 K CB 1.041 33.045 32.500 -0.826 0.000 0.975 160 K HN 0.532 nan 8.250 nan 0.000 0.475 161 V N 4.361 123.986 119.914 -0.481 0.000 2.492 161 V HA -0.018 4.102 4.120 -0.000 0.000 0.241 161 V C 0.435 176.384 176.094 -0.241 0.000 1.041 161 V CA 0.867 63.000 62.300 -0.278 0.000 1.057 161 V CB 0.516 32.214 31.823 -0.209 0.000 0.711 161 V HN 0.738 nan 8.190 nan 0.000 0.468 162 V N -3.274 116.473 119.914 -0.277 0.000 3.147 162 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 162 V C -0.975 174.872 176.094 -0.412 0.000 1.209 162 V CA -0.337 61.767 62.300 -0.326 0.000 1.023 162 V CB 1.862 33.579 31.823 -0.177 0.000 1.059 162 V HN 0.104 nan 8.190 nan 0.000 0.435 163 T N 3.108 117.277 114.554 -0.642 0.000 2.921 163 T HA 0.794 5.144 4.350 -0.000 0.000 0.297 163 T C -1.284 172.973 174.700 -0.739 0.000 1.013 163 T CA -0.028 61.789 62.100 -0.473 0.000 0.990 163 T CB 1.173 69.870 68.868 -0.285 0.000 1.023 163 T HN 0.598 nan 8.240 nan 0.000 0.447 164 F N 1.109 121.091 119.950 0.054 0.000 2.547 164 F HA 0.617 5.143 4.527 -0.000 0.000 0.316 164 F C -0.053 175.792 175.800 0.074 0.000 1.121 164 F CA -0.899 57.146 58.000 0.074 0.000 0.911 164 F CB 1.466 40.538 39.000 0.121 0.000 1.179 164 F HN 0.472 nan 8.300 nan 0.000 0.443 165 c N 1.629 120.354 118.600 0.209 0.000 2.507 165 c HA 0.920 5.490 4.570 -0.000 0.000 0.319 165 c C 0.336 174.493 174.090 0.111 0.000 1.208 165 c CA -0.962 55.462 56.329 0.158 0.000 1.619 165 c CB 1.238 43.855 42.510 0.178 0.000 2.230 165 c HN 1.043 nan 8.230 nan 0.000 0.492 166 G N 0.832 109.695 108.800 0.105 0.000 2.643 166 G HA2 0.631 4.591 3.960 -0.000 0.000 0.305 166 G HA3 0.631 4.591 3.960 -0.000 0.000 0.305 166 G C -1.386 173.697 174.900 0.306 0.000 1.387 166 G CA -0.202 44.993 45.100 0.160 0.000 0.982 166 G HN 0.886 nan 8.290 nan 0.000 0.501 167 H N 0.530 119.652 119.070 0.087 0.000 2.457 167 H HA 0.704 5.260 4.556 -0.001 0.000 0.335 167 H C -0.548 174.808 175.328 0.047 0.000 1.115 167 H CA -0.567 55.486 56.048 0.009 0.000 1.219 167 H CB 2.547 32.287 29.762 -0.037 0.000 1.471 167 H HN 0.509 nan 8.280 nan 0.000 0.491 168 T N 1.319 115.947 114.554 0.123 0.000 2.942 168 T HA 0.196 4.546 4.350 -0.000 0.000 0.327 168 T C -1.327 173.364 174.700 -0.016 0.000 1.360 168 T CA -0.669 61.458 62.100 0.046 0.000 1.055 168 T CB 1.570 70.438 68.868 -0.001 0.000 1.261 168 T HN 0.464 nan 8.240 nan 0.000 0.485 169 S N 2.855 118.542 115.700 -0.022 0.000 2.594 169 S HA 0.473 4.942 4.470 -0.000 0.000 0.322 169 S C 0.571 175.152 174.600 -0.032 0.000 1.085 169 S CA -0.246 57.933 58.200 -0.034 0.000 1.116 169 S CB -0.131 63.053 63.200 -0.027 0.000 0.979 169 S HN 0.901 nan 8.310 nan 0.000 0.465 170 K N 0.631 121.009 120.400 -0.037 0.000 3.517 170 K HA -0.198 4.122 4.320 -0.000 0.000 0.320 170 K C 0.437 177.018 176.600 -0.033 0.000 0.769 170 K CA 2.141 58.410 56.287 -0.030 0.000 1.397 170 K CB -2.333 30.155 32.500 -0.020 0.000 1.376 170 K HN 0.758 nan 8.250 nan 0.000 0.456 171 T N -0.386 114.145 114.554 -0.039 0.000 2.874 171 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 171 T C -0.048 174.604 174.700 -0.081 0.000 0.994 171 T CA -0.758 61.315 62.100 -0.046 0.000 1.015 171 T CB 1.605 70.451 68.868 -0.037 0.000 1.028 171 T HN 0.261 nan 8.240 nan 0.000 0.523 172 N N 0.566 119.217 118.700 -0.082 0.000 2.455 172 N HA 0.325 5.065 4.740 -0.000 0.000 0.280 172 N C -0.604 174.810 175.510 -0.161 0.000 1.055 172 N CA -0.469 52.506 53.050 -0.125 0.000 0.961 172 N CB 0.658 39.105 38.487 -0.067 0.000 1.121 172 N HN 0.589 nan 8.380 nan 0.000 0.476 173 Q N 1.030 120.642 119.800 -0.313 0.000 2.605 173 Q HA 0.555 4.895 4.340 -0.000 0.000 0.296 173 Q C -1.431 174.436 176.000 -0.223 0.000 1.056 173 Q CA -1.117 54.531 55.803 -0.259 0.000 0.778 173 Q CB 2.370 30.959 28.738 -0.249 0.000 1.497 173 Q HN 0.262 nan 8.270 nan 0.000 0.443 174 V N 1.967 121.886 119.914 0.009 0.000 2.444 174 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 174 V C -0.588 175.670 176.094 0.273 0.000 1.022 174 V CA -0.825 61.577 62.300 0.169 0.000 0.850 174 V CB 1.644 33.556 31.823 0.148 0.000 0.992 174 V HN 0.611 nan 8.190 nan 0.000 0.426 175 N N 3.555 122.490 118.700 0.392 0.000 2.434 175 N HA 0.359 5.098 4.740 -0.000 0.000 0.272 175 N C -0.351 175.249 175.510 0.150 0.000 1.040 175 N CA 0.038 53.263 53.050 0.291 0.000 0.956 175 N CB 1.742 40.370 38.487 0.235 0.000 1.108 175 N HN 0.797 nan 8.380 nan 0.000 0.481 176 S N 1.747 117.367 115.700 -0.134 0.000 2.566 176 S HA 0.941 5.411 4.470 -0.000 0.000 0.298 176 S C -0.090 173.866 174.600 -1.073 0.000 1.083 176 S CA -0.669 57.120 58.200 -0.684 0.000 0.978 176 S CB 1.886 64.777 63.200 -0.515 0.000 1.073 176 S HN 0.667 nan 8.310 nan 0.000 0.491 177 G N -0.805 106.969 108.800 -1.709 0.000 2.632 177 G HA2 0.745 4.704 3.960 -0.000 0.000 0.292 177 G HA3 0.745 4.704 3.960 -0.000 0.000 0.292 177 G C -0.594 173.803 174.900 -0.838 0.000 1.465 177 G CA -0.265 43.975 45.100 -1.434 0.000 0.824 177 G HN 1.489 nan 8.290 nan 0.000 0.509 178 G N -1.982 106.587 108.800 -0.384 0.000 2.547 178 G HA2 0.757 4.717 3.960 -0.000 0.000 0.291 178 G HA3 0.757 4.717 3.960 -0.000 0.000 0.291 178 G C -1.940 173.013 174.900 0.088 0.000 1.471 178 G CA 0.170 45.184 45.100 -0.142 0.000 0.798 178 G HN 1.862 nan 8.290 nan 0.000 0.504 179 V N 0.192 120.184 119.914 0.130 0.000 3.098 179 V HA 0.625 4.745 4.120 -0.000 0.000 0.294 179 V C -1.434 174.828 176.094 0.279 0.000 1.351 179 V CA -0.846 61.584 62.300 0.216 0.000 0.999 179 V CB 1.934 33.863 31.823 0.177 0.000 1.104 179 V HN 0.838 nan 8.190 nan 0.000 0.438 180 L N 5.995 127.364 121.223 0.243 0.000 2.275 180 L HA 0.648 4.987 4.340 -0.000 0.000 0.288 180 L C -0.829 176.157 176.870 0.193 0.000 1.046 180 L CA -0.385 54.580 54.840 0.208 0.000 0.805 180 L CB 1.341 43.471 42.059 0.119 0.000 1.193 180 L HN 0.462 nan 8.230 nan 0.000 0.426 181 L N 4.022 125.390 121.223 0.241 0.000 2.436 181 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 181 L C -0.307 176.720 176.870 0.262 0.000 0.974 181 L CA -0.604 54.378 54.840 0.236 0.000 0.826 181 L CB 2.492 44.708 42.059 0.263 0.000 1.291 181 L HN 0.552 nan 8.230 nan 0.000 0.406 182 R N 3.758 124.383 120.500 0.208 0.000 2.235 182 R HA 0.572 4.912 4.340 -0.000 0.000 0.338 182 R C -1.204 175.225 176.300 0.215 0.000 1.087 182 R CA -0.355 55.879 56.100 0.223 0.000 0.948 182 R CB 0.339 30.742 30.300 0.173 0.000 1.099 182 R HN 0.577 nan 8.270 nan 0.000 0.483 183 L N 3.537 124.928 121.223 0.280 0.000 2.352 183 L HA 0.412 4.751 4.340 -0.000 0.000 0.269 183 L C 0.038 177.030 176.870 0.202 0.000 1.034 183 L CA -0.968 54.001 54.840 0.214 0.000 0.806 183 L CB 1.885 44.047 42.059 0.172 0.000 1.244 183 L HN 0.564 nan 8.230 nan 0.000 0.447 184 Q N 0.237 120.123 119.800 0.144 0.000 2.297 184 Q HA 0.459 4.799 4.340 -0.000 0.000 0.268 184 Q C -0.911 175.149 176.000 0.100 0.000 1.045 184 Q CA -1.024 54.851 55.803 0.119 0.000 0.861 184 Q CB 2.315 31.107 28.738 0.089 0.000 1.344 184 Q HN 0.281 nan 8.270 nan 0.000 0.452 185 V N 1.687 121.650 119.914 0.082 0.000 2.644 185 V HA 0.090 4.209 4.120 -0.000 0.000 0.305 185 V C 1.382 177.494 176.094 0.029 0.000 1.053 185 V CA 1.992 64.323 62.300 0.051 0.000 1.186 185 V CB -0.137 31.707 31.823 0.035 0.000 0.895 185 V HN 1.110 nan 8.190 nan 0.000 0.490 186 G N 3.146 111.947 108.800 0.001 0.000 2.217 186 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.246 186 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.246 186 G C 0.120 175.024 174.900 0.006 0.000 0.990 186 G CA 0.143 45.236 45.100 -0.013 0.000 0.627 186 G HN 0.685 nan 8.290 nan 0.000 0.522 187 E N 1.444 121.667 120.200 0.039 0.000 2.414 187 E HA 0.306 4.656 4.350 -0.000 0.000 0.263 187 E C 0.113 176.780 176.600 0.111 0.000 1.000 187 E CA 0.342 56.790 56.400 0.080 0.000 0.914 187 E CB 0.503 30.262 29.700 0.097 0.000 0.948 187 E HN 0.596 nan 8.360 nan 0.000 0.444 188 E N 1.410 121.711 120.200 0.169 0.000 2.204 188 E HA 0.399 4.749 4.350 -0.000 0.000 0.276 188 E C -0.955 175.842 176.600 0.328 0.000 0.974 188 E CA -0.640 55.926 56.400 0.277 0.000 0.815 188 E CB 1.993 31.902 29.700 0.348 0.000 1.119 188 E HN 0.100 nan 8.360 nan 0.000 0.393 189 V N 3.250 123.412 119.914 0.413 0.000 2.638 189 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 189 V C -1.205 175.143 176.094 0.423 0.000 1.052 189 V CA -0.711 61.675 62.300 0.143 0.000 0.885 189 V CB 0.838 32.459 31.823 -0.336 0.000 0.999 189 V HN 0.802 nan 8.190 nan 0.000 0.424 190 W N 4.288 125.643 121.300 0.092 0.000 3.025 190 W HA 0.838 5.497 4.660 -0.002 0.000 0.343 190 W C -2.473 174.037 176.519 -0.015 0.000 1.246 190 W CA -1.135 56.280 57.345 0.117 0.000 1.178 190 W CB 1.020 30.530 29.460 0.083 0.000 1.463 190 W HN 0.416 nan 8.180 nan 0.000 0.578 191 L N 2.489 123.800 121.223 0.147 0.000 2.334 191 L HA 0.957 5.296 4.340 -0.000 0.000 0.273 191 L C 0.104 177.108 176.870 0.225 0.000 1.013 191 L CA -1.159 53.655 54.840 -0.043 0.000 0.816 191 L CB 1.475 43.345 42.059 -0.314 0.000 1.278 191 L HN 0.803 nan 8.230 nan 0.000 0.431 192 A N 1.458 124.368 122.820 0.151 0.000 2.569 192 A HA 0.864 5.184 4.320 -0.000 0.000 0.290 192 A C -0.988 176.648 177.584 0.088 0.000 1.136 192 A CA -0.550 51.593 52.037 0.176 0.000 0.710 192 A CB 2.047 21.210 19.000 0.272 0.000 1.303 192 A HN 0.487 nan 8.150 nan 0.000 0.413 193 V N -0.581 119.382 119.914 0.081 0.000 3.019 193 V HA 0.789 4.909 4.120 -0.000 0.000 0.317 193 V C -0.018 176.130 176.094 0.089 0.000 1.094 193 V CA -0.457 61.892 62.300 0.081 0.000 1.000 193 V CB 1.546 33.436 31.823 0.112 0.000 1.060 193 V HN 1.196 nan 8.190 nan 0.000 0.443 194 N N 0.395 119.147 118.700 0.087 0.000 2.929 194 N HA 0.286 5.026 4.740 -0.000 0.000 0.301 194 N C 0.590 176.143 175.510 0.071 0.000 1.344 194 N CA 0.183 53.261 53.050 0.046 0.000 0.726 194 N CB -0.435 38.044 38.487 -0.013 0.000 1.192 194 N HN 0.573 nan 8.380 nan 0.000 0.444 195 D N -1.412 118.982 120.400 -0.010 0.000 2.312 195 D HA -0.047 4.592 4.640 -0.000 0.000 0.211 195 D C -0.265 176.227 176.300 0.319 0.000 0.964 195 D CA 0.844 54.883 54.000 0.066 0.000 0.877 195 D CB -0.014 40.728 40.800 -0.096 0.000 0.924 195 D HN 0.431 nan 8.370 nan 0.000 0.515 196 Y N 0.880 121.247 120.300 0.112 0.000 2.518 196 Y HA 0.112 4.662 4.550 -0.000 0.000 0.344 196 Y C 0.408 176.328 175.900 0.033 0.000 0.982 196 Y CA -1.012 57.090 58.100 0.003 0.000 1.234 196 Y CB 0.331 38.774 38.460 -0.028 0.000 1.114 196 Y HN -0.032 nan 8.280 nan 0.000 0.515 197 Y N -0.558 119.811 120.300 0.115 0.000 2.588 197 Y HA 0.255 4.804 4.550 -0.000 0.000 0.247 197 Y C 0.077 175.983 175.900 0.009 0.000 1.157 197 Y CA -0.984 57.139 58.100 0.039 0.000 1.215 197 Y CB 0.139 38.613 38.460 0.022 0.000 1.245 197 Y HN 0.336 nan 8.280 nan 0.000 0.534 198 D N 2.324 122.500 120.400 -0.373 0.000 2.417 198 D HA 0.081 4.720 4.640 -0.000 0.000 0.250 198 D C 0.097 176.376 176.300 -0.036 0.000 1.166 198 D CA 0.604 54.461 54.000 -0.239 0.000 0.881 198 D CB 0.776 41.423 40.800 -0.255 0.000 1.164 198 D HN 0.523 nan 8.370 nan 0.000 0.467 199 M N 3.412 123.011 119.600 -0.001 0.000 2.848 199 M HA 0.086 4.566 4.480 -0.000 0.000 0.420 199 M C -0.663 175.646 176.300 0.014 0.000 1.304 199 M CA -0.295 55.028 55.300 0.039 0.000 0.844 199 M CB 1.458 34.066 32.600 0.013 0.000 1.451 199 M HN 0.033 nan 8.290 nan 0.000 0.511 200 V N 1.472 121.374 119.914 -0.021 0.000 2.299 200 V HA 0.370 4.490 4.120 -0.000 0.000 0.255 200 V C 0.865 176.952 176.094 -0.011 0.000 1.100 200 V CA -0.421 61.836 62.300 -0.073 0.000 0.938 200 V CB 0.023 31.750 31.823 -0.161 0.000 1.139 200 V HN 0.486 nan 8.190 nan 0.000 0.490 201 G N 4.418 113.234 108.800 0.027 0.000 2.507 201 G HA2 0.584 4.543 3.960 -0.000 0.000 0.271 201 G HA3 0.584 4.543 3.960 -0.000 0.000 0.271 201 G C 0.026 174.954 174.900 0.048 0.000 1.189 201 G CA -0.745 44.378 45.100 0.038 0.000 0.859 201 G HN 0.815 nan 8.290 nan 0.000 0.542 202 I N -1.343 119.247 120.570 0.033 0.000 3.194 202 I HA 0.246 4.416 4.170 -0.000 0.000 0.283 202 I C 0.628 176.776 176.117 0.052 0.000 1.199 202 I CA -0.801 60.524 61.300 0.042 0.000 1.328 202 I CB 0.562 38.574 38.000 0.019 0.000 1.404 202 I HN 0.420 nan 8.210 nan 0.000 0.618 203 Q N 2.229 122.059 119.800 0.051 0.000 2.239 203 Q HA 0.206 4.546 4.340 -0.000 0.000 0.286 203 Q C 0.836 176.857 176.000 0.035 0.000 1.102 203 Q CA 1.109 56.938 55.803 0.045 0.000 0.936 203 Q CB 0.133 28.889 28.738 0.031 0.000 1.127 203 Q HN 1.134 nan 8.270 nan 0.000 0.380 204 G N 2.578 111.402 108.800 0.040 0.000 2.195 204 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.224 204 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.224 204 G C -0.011 174.911 174.900 0.036 0.000 0.990 204 G CA 0.076 45.196 45.100 0.033 0.000 0.639 204 G HN 0.619 nan 8.290 nan 0.000 0.514 205 S N 1.116 116.842 115.700 0.044 0.000 2.596 205 S HA 0.606 5.075 4.470 -0.000 0.000 0.318 205 S C -0.611 174.033 174.600 0.074 0.000 1.097 205 S CA -0.634 57.596 58.200 0.050 0.000 1.080 205 S CB 0.984 64.206 63.200 0.035 0.000 0.991 205 S HN 0.300 nan 8.310 nan 0.000 0.471 206 D N 1.883 122.337 120.400 0.090 0.000 2.569 206 D HA 0.528 5.168 4.640 -0.000 0.000 0.266 206 D C -0.664 175.738 176.300 0.170 0.000 1.164 206 D CA -0.485 53.588 54.000 0.121 0.000 1.071 206 D CB 1.698 42.568 40.800 0.117 0.000 1.183 206 D HN 0.411 nan 8.370 nan 0.000 0.613 207 S N 0.062 115.892 115.700 0.216 0.000 2.594 207 S HA 0.504 4.974 4.470 -0.000 0.000 0.296 207 S C -0.885 173.976 174.600 0.434 0.000 1.124 207 S CA -0.668 57.724 58.200 0.321 0.000 1.011 207 S CB 1.981 65.353 63.200 0.287 0.000 1.016 207 S HN 0.283 nan 8.310 nan 0.000 0.485 208 V N 4.308 124.482 119.914 0.432 0.000 2.962 208 V HA 0.847 4.967 4.120 -0.000 0.000 0.313 208 V C -2.074 174.151 176.094 0.218 0.000 1.099 208 V CA -0.769 61.720 62.300 0.315 0.000 0.971 208 V CB 2.000 33.947 31.823 0.206 0.000 1.028 208 V HN 0.786 nan 8.190 nan 0.000 0.430 209 F N 4.374 124.124 119.950 -0.333 0.000 2.562 209 F HA 0.809 5.335 4.527 -0.001 0.000 0.319 209 F C -0.378 175.241 175.800 -0.302 0.000 1.154 209 F CA -0.597 57.137 58.000 -0.443 0.000 0.931 209 F CB 1.890 40.192 39.000 -1.162 0.000 1.198 209 F HN 0.483 nan 8.300 nan 0.000 0.444 210 S N 2.631 118.020 115.700 -0.519 0.000 2.600 210 S HA 0.979 5.449 4.470 -0.000 0.000 0.300 210 S C -0.454 173.292 174.600 -1.422 0.000 1.087 210 S CA -0.625 57.007 58.200 -0.946 0.000 0.965 210 S CB 1.975 64.938 63.200 -0.395 0.000 1.089 210 S HN 1.056 nan 8.310 nan 0.000 0.496 211 G N 1.255 108.917 108.800 -1.897 0.000 2.759 211 G HA2 0.698 4.658 3.960 -0.000 0.000 0.297 211 G HA3 0.698 4.658 3.960 -0.000 0.000 0.297 211 G C -1.649 172.771 174.900 -0.801 0.000 1.434 211 G CA -0.741 43.437 45.100 -1.538 0.000 0.980 211 G HN 0.655 nan 8.290 nan 0.000 0.531 212 F N 0.212 119.824 119.950 -0.562 0.000 2.650 212 F HA 0.677 5.204 4.527 -0.000 0.000 0.310 212 F C -1.281 174.257 175.800 -0.436 0.000 1.112 212 F CA -1.650 56.164 58.000 -0.310 0.000 0.986 212 F CB 1.438 40.282 39.000 -0.260 0.000 1.285 212 F HN 0.516 nan 8.300 nan 0.000 0.440 213 L N 3.886 124.894 121.223 -0.359 0.000 2.410 213 L HA 0.412 4.752 4.340 -0.000 0.000 0.273 213 L C -0.453 176.218 176.870 -0.332 0.000 1.144 213 L CA 0.209 54.571 54.840 -0.796 0.000 0.863 213 L CB 0.754 42.397 42.059 -0.694 0.000 1.140 213 L HN 0.944 nan 8.230 nan 0.000 0.463 214 L N 4.275 125.241 121.223 -0.428 0.000 2.347 214 L HA 0.257 4.597 4.340 -0.000 0.000 0.196 214 L C -0.327 176.325 176.870 -0.364 0.000 1.072 214 L CA 0.172 54.727 54.840 -0.476 0.000 0.817 214 L CB -0.022 41.498 42.059 -0.897 0.000 1.029 214 L HN 0.408 nan 8.230 nan 0.000 0.478 215 F N 0.547 120.457 119.950 -0.066 0.000 2.445 215 F HA 0.471 4.998 4.527 -0.001 0.000 0.348 215 F C -2.368 173.426 175.800 -0.011 0.000 1.125 215 F CA -3.659 54.326 58.000 -0.024 0.000 0.983 215 F CB 0.104 39.102 39.000 -0.002 0.000 1.198 215 F HN -0.293 nan 8.300 nan 0.000 0.436 216 P HA 0.264 nan 4.420 nan 0.000 0.269 216 P C -0.868 176.519 177.300 0.145 0.000 1.215 216 P CA 0.160 63.345 63.100 0.141 0.000 0.780 216 P CB 0.805 32.587 31.700 0.137 0.000 0.898 217 D N 0.000 120.482 120.400 0.136 0.000 6.856 217 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 217 D CA 0.000 54.070 54.000 0.116 0.000 0.868 217 D CB 0.000 40.867 40.800 0.112 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683