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 2qvg_1_A DATA FIRST_RESID 7 DATA SEQUENCE KVDILYLEDD EVDIQSVERV FHKISSLIKI EIAKSGNQAL DXLYGRNKEN DATA SEQUENCE KIHPKLILLD INIPKXNGIE FLKELRDDSS FTDIEVFVLT AAYTSKDKLA DATA SEQUENCE FESLNIRGHL IKPLDYGEAI KLFWILQS 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.611 176.600 0.019 0.000 0.988 7 K CA 0.000 56.302 56.287 0.025 0.000 0.838 7 K CB 0.000 32.532 32.500 0.053 0.000 1.064 8 V N 3.259 123.190 119.914 0.028 0.000 2.465 8 V HA 0.242 4.364 4.120 0.004 0.000 0.279 8 V C 0.099 176.187 176.094 -0.011 0.000 1.045 8 V CA -0.138 62.164 62.300 0.004 0.000 0.938 8 V CB 1.565 33.392 31.823 0.007 0.000 0.986 8 V HN 0.694 nan 8.190 nan 0.000 0.467 9 D N 3.462 123.835 120.400 -0.045 0.000 2.201 9 D HA 0.199 4.841 4.640 0.004 0.000 0.209 9 D C 0.348 176.593 176.300 -0.091 0.000 0.961 9 D CA 1.292 55.250 54.000 -0.069 0.000 0.861 9 D CB 0.758 41.497 40.800 -0.100 0.000 0.997 9 D HN 0.394 nan 8.370 nan 0.000 0.486 10 I N 1.136 121.632 120.570 -0.124 0.000 2.533 10 I HA 0.200 4.372 4.170 0.004 0.000 0.290 10 I C -1.231 174.848 176.117 -0.063 0.000 1.056 10 I CA -1.014 60.209 61.300 -0.128 0.000 1.057 10 I CB 3.003 40.836 38.000 -0.279 0.000 1.240 10 I HN -0.208 nan 8.210 nan 0.000 0.423 11 L N 7.409 128.620 121.223 -0.020 0.000 2.276 11 L HA 0.400 4.742 4.340 0.004 0.000 0.286 11 L C -1.478 175.437 176.870 0.076 0.000 1.024 11 L CA -0.156 54.688 54.840 0.007 0.000 0.826 11 L CB 0.709 42.757 42.059 -0.019 0.000 1.211 11 L HN 0.517 nan 8.230 nan 0.000 0.422 12 Y N 5.726 125.979 120.300 -0.079 0.000 2.353 12 Y HA 0.497 5.048 4.550 0.002 0.000 0.340 12 Y C -0.898 174.950 175.900 -0.088 0.000 0.972 12 Y CA -1.331 56.730 58.100 -0.065 0.000 1.157 12 Y CB 1.170 39.604 38.460 -0.044 0.000 1.157 12 Y HN 0.551 nan 8.280 nan 0.000 0.495 13 L N 6.361 127.573 121.223 -0.019 0.000 2.295 13 L HA 0.290 4.632 4.340 0.004 0.000 0.288 13 L C -0.656 175.987 176.870 -0.379 0.000 1.079 13 L CA 0.355 55.050 54.840 -0.242 0.000 0.830 13 L CB 0.718 42.614 42.059 -0.272 0.000 1.200 13 L HN 0.638 nan 8.230 nan 0.000 0.438 14 E N 1.434 121.330 120.200 -0.506 0.000 2.363 14 E HA 0.328 4.680 4.350 0.004 0.000 0.281 14 E C -0.921 175.486 176.600 -0.323 0.000 0.953 14 E CA -0.438 55.645 56.400 -0.528 0.000 0.778 14 E CB 1.341 30.357 29.700 -1.141 0.000 1.220 14 E HN 0.417 nan 8.360 nan 0.000 0.431 15 D N 1.891 122.171 120.400 -0.201 0.000 2.500 15 D HA 0.092 4.734 4.640 0.004 0.000 0.217 15 D C -0.439 175.805 176.300 -0.094 0.000 1.159 15 D CA -0.224 53.696 54.000 -0.133 0.000 0.828 15 D CB 0.344 41.087 40.800 -0.096 0.000 1.039 15 D HN 0.280 nan 8.370 nan 0.000 0.512 16 D N 1.444 121.787 120.400 -0.093 0.000 2.313 16 D HA 0.020 4.663 4.640 0.004 0.000 0.239 16 D C 0.885 177.159 176.300 -0.044 0.000 1.142 16 D CA -0.081 53.890 54.000 -0.048 0.000 0.847 16 D CB 1.332 42.119 40.800 -0.022 0.000 1.082 16 D HN -0.126 nan 8.370 nan 0.000 0.480 17 E N 2.608 122.790 120.200 -0.031 0.000 2.204 17 E HA -0.095 4.258 4.350 0.004 0.000 0.195 17 E C 1.891 178.491 176.600 -0.000 0.000 0.990 17 E CA 0.661 57.048 56.400 -0.020 0.000 0.821 17 E CB 0.251 29.941 29.700 -0.018 0.000 0.750 17 E HN 0.406 nan 8.360 nan 0.000 0.477 18 V N 1.724 121.642 119.914 0.007 0.000 2.407 18 V HA -0.180 3.943 4.120 0.004 0.000 0.245 18 V C 1.936 178.056 176.094 0.044 0.000 1.041 18 V CA 1.545 63.858 62.300 0.020 0.000 1.040 18 V CB -0.332 31.501 31.823 0.017 0.000 0.671 18 V HN 0.126 nan 8.190 nan 0.000 0.455 19 D N 0.168 120.599 120.400 0.053 0.000 2.144 19 D HA -0.137 4.505 4.640 0.004 0.000 0.199 19 D C 2.110 178.517 176.300 0.178 0.000 0.984 19 D CA 1.443 55.511 54.000 0.113 0.000 0.834 19 D CB 0.009 40.877 40.800 0.114 0.000 0.955 19 D HN 0.395 nan 8.370 nan 0.000 0.465 20 I N 1.058 121.687 120.570 0.100 0.000 2.179 20 I HA -0.268 3.904 4.170 0.004 0.000 0.242 20 I C 2.552 178.748 176.117 0.131 0.000 1.088 20 I CA 0.944 62.318 61.300 0.124 0.000 1.357 20 I CB -0.150 37.855 38.000 0.007 0.000 1.051 20 I HN -0.072 nan 8.210 nan 0.000 0.409 21 Q N 0.335 120.178 119.800 0.073 0.000 2.124 21 Q HA -0.129 4.213 4.340 0.004 0.000 0.202 21 Q C 2.456 178.494 176.000 0.062 0.000 0.977 21 Q CA 1.552 57.386 55.803 0.052 0.000 0.850 21 Q CB -0.465 28.286 28.738 0.023 0.000 0.901 21 Q HN 0.431 nan 8.270 nan 0.000 0.429 22 S N 0.360 116.103 115.700 0.071 0.000 2.356 22 S HA -0.091 4.381 4.470 0.004 0.000 0.223 22 S C 2.193 176.834 174.600 0.069 0.000 1.032 22 S CA 1.190 59.424 58.200 0.057 0.000 1.005 22 S CB -0.231 63.001 63.200 0.052 0.000 0.867 22 S HN 0.141 nan 8.310 nan 0.000 0.449 23 V N 2.016 122.002 119.914 0.121 0.000 2.358 23 V HA -0.164 3.958 4.120 0.004 0.000 0.246 23 V C 2.299 178.521 176.094 0.212 0.000 1.047 23 V CA 1.624 63.999 62.300 0.126 0.000 1.035 23 V CB -0.680 31.205 31.823 0.103 0.000 0.658 23 V HN 0.491 nan 8.190 nan 0.000 0.452 24 E N -0.160 120.156 120.200 0.193 0.000 2.110 24 E HA -0.245 4.108 4.350 0.004 0.000 0.193 24 E C 2.411 179.115 176.600 0.175 0.000 0.988 24 E CA 1.151 57.664 56.400 0.189 0.000 0.804 24 E CB -0.175 29.600 29.700 0.125 0.000 0.745 24 E HN 0.460 nan 8.360 nan 0.000 0.458 25 R N 0.810 121.371 120.500 0.101 0.000 2.075 25 R HA -0.110 4.232 4.340 0.004 0.000 0.232 25 R C 2.262 178.611 176.300 0.083 0.000 1.126 25 R CA 0.920 57.062 56.100 0.069 0.000 0.963 25 R CB -0.070 30.240 30.300 0.016 0.000 0.858 25 R HN 0.007 nan 8.270 nan 0.000 0.435 26 V N 0.616 120.544 119.914 0.024 0.000 2.295 26 V HA -0.238 3.884 4.120 0.004 0.000 0.246 26 V C 1.986 178.008 176.094 -0.120 0.000 1.049 26 V CA 1.791 64.042 62.300 -0.082 0.000 1.024 26 V CB -0.541 31.157 31.823 -0.209 0.000 0.648 26 V HN 0.245 nan 8.190 nan 0.000 0.447 27 F N -0.585 119.359 119.950 -0.010 0.000 2.186 27 F HA -0.109 4.420 4.527 0.003 0.000 0.299 27 F C 2.486 178.271 175.800 -0.023 0.000 1.090 27 F CA 1.777 59.752 58.000 -0.042 0.000 1.307 27 F CB -0.662 38.309 39.000 -0.049 0.000 1.019 27 F HN 0.248 nan 8.300 nan 0.000 0.489 28 H N 1.078 120.219 119.070 0.118 0.000 2.421 28 H HA -0.106 4.452 4.556 0.004 0.000 0.298 28 H C 1.785 177.113 175.328 0.001 0.000 1.087 28 H CA 1.502 57.579 56.048 0.049 0.000 1.330 28 H CB 0.078 29.862 29.762 0.038 0.000 1.388 28 H HN 0.240 nan 8.280 nan 0.000 0.526 29 K N -0.072 120.386 120.400 0.097 0.000 2.283 29 K HA -0.027 4.295 4.320 0.004 0.000 0.202 29 K C 2.237 178.793 176.600 -0.074 0.000 1.048 29 K CA 0.865 57.164 56.287 0.021 0.000 0.948 29 K CB 0.386 32.902 32.500 0.027 0.000 0.742 29 K HN 0.331 nan 8.250 nan 0.000 0.458 30 I N -0.677 119.835 120.570 -0.097 0.000 2.429 30 I HA -0.083 4.089 4.170 0.004 0.000 0.247 30 I C 0.828 176.782 176.117 -0.272 0.000 1.099 30 I CA 0.293 61.478 61.300 -0.192 0.000 1.422 30 I CB 0.493 38.340 38.000 -0.256 0.000 1.112 30 I HN -0.089 nan 8.210 nan 0.000 0.430 31 S N -0.830 114.733 115.700 -0.227 0.000 2.548 31 S HA 0.157 4.629 4.470 0.004 0.000 0.278 31 S C 0.477 174.935 174.600 -0.237 0.000 1.150 31 S CA -0.306 57.755 58.200 -0.231 0.000 0.907 31 S CB 1.293 64.370 63.200 -0.204 0.000 1.108 31 S HN 0.211 nan 8.310 nan 0.000 0.459 32 S N 4.004 119.521 115.700 -0.305 0.000 2.603 32 S HA 0.177 4.649 4.470 0.004 0.000 0.220 32 S C 1.148 175.696 174.600 -0.087 0.000 0.967 32 S CA 0.069 58.096 58.200 -0.288 0.000 0.920 32 S CB -0.505 62.526 63.200 -0.280 0.000 0.773 32 S HN 0.689 nan 8.310 nan 0.000 0.529 33 L N 0.669 121.850 121.223 -0.071 0.000 2.607 33 L HA 0.453 4.795 4.340 0.004 0.000 0.228 33 L C 0.118 176.983 176.870 -0.009 0.000 1.123 33 L CA -0.050 54.776 54.840 -0.025 0.000 0.890 33 L CB -0.099 41.952 42.059 -0.015 0.000 1.103 33 L HN 0.271 nan 8.230 nan 0.000 0.468 34 I N 1.411 121.973 120.570 -0.014 0.000 2.363 34 I HA 0.038 4.210 4.170 0.004 0.000 0.292 34 I C 0.243 176.329 176.117 -0.051 0.000 1.075 34 I CA 0.116 61.401 61.300 -0.026 0.000 1.333 34 I CB 0.447 38.432 38.000 -0.023 0.000 1.415 34 I HN 0.052 nan 8.210 nan 0.000 0.502 35 K N 7.810 128.177 120.400 -0.054 0.000 2.285 35 K HA 0.520 4.842 4.320 0.004 0.000 0.286 35 K C -0.656 175.898 176.600 -0.077 0.000 1.072 35 K CA -0.213 56.048 56.287 -0.043 0.000 0.913 35 K CB 1.053 33.541 32.500 -0.021 0.000 1.067 35 K HN 0.504 nan 8.250 nan 0.000 0.479 36 I N 2.474 123.006 120.570 -0.064 0.000 2.378 36 I HA 0.195 4.367 4.170 0.004 0.000 0.291 36 I C -0.181 175.929 176.117 -0.012 0.000 0.992 36 I CA -0.801 60.459 61.300 -0.067 0.000 1.154 36 I CB 1.788 39.744 38.000 -0.073 0.000 1.315 36 I HN 0.509 nan 8.210 nan 0.000 0.448 37 E N 6.067 126.264 120.200 -0.006 0.000 2.195 37 E HA 0.546 4.898 4.350 0.004 0.000 0.271 37 E C -1.226 175.381 176.600 0.011 0.000 0.923 37 E CA -0.539 55.861 56.400 -0.001 0.000 0.790 37 E CB 1.334 31.026 29.700 -0.013 0.000 1.155 37 E HN 0.279 nan 8.360 nan 0.000 0.402 38 I N 2.663 123.227 120.570 -0.009 0.000 2.377 38 I HA 0.548 4.720 4.170 0.004 0.000 0.293 38 I C -0.420 175.647 176.117 -0.083 0.000 0.987 38 I CA -0.843 60.430 61.300 -0.046 0.000 1.185 38 I CB 0.937 38.902 38.000 -0.059 0.000 1.341 38 I HN 0.560 nan 8.210 nan 0.000 0.455 39 A N 6.416 129.160 122.820 -0.128 0.000 2.318 39 A HA 0.541 4.863 4.320 0.004 0.000 0.317 39 A C 0.446 177.923 177.584 -0.178 0.000 1.159 39 A CA -0.610 51.341 52.037 -0.142 0.000 0.799 39 A CB 0.833 19.728 19.000 -0.175 0.000 1.194 39 A HN 0.737 nan 8.150 nan 0.000 0.479 40 K N 1.101 121.417 120.400 -0.141 0.000 2.410 40 K HA 0.181 4.503 4.320 0.004 0.000 0.200 40 K C 0.058 176.583 176.600 -0.124 0.000 1.023 40 K CA 0.662 56.866 56.287 -0.139 0.000 1.149 40 K CB 0.049 32.488 32.500 -0.102 0.000 0.859 40 K HN 0.808 nan 8.250 nan 0.000 0.514 41 S N -2.894 112.723 115.700 -0.138 0.000 2.595 41 S HA 0.304 4.776 4.470 0.004 0.000 0.270 41 S C 0.840 175.337 174.600 -0.171 0.000 1.145 41 S CA -0.637 57.491 58.200 -0.120 0.000 0.825 41 S CB 1.009 64.170 63.200 -0.065 0.000 1.107 41 S HN 0.039 nan 8.310 nan 0.000 0.461 42 G N 1.059 109.771 108.800 -0.146 0.000 2.422 42 G HA2 -0.151 3.811 3.960 0.004 0.000 0.218 42 G HA3 -0.151 3.811 3.960 0.004 0.000 0.218 42 G C 0.913 175.814 174.900 0.000 0.000 1.146 42 G CA 0.997 45.996 45.100 -0.169 0.000 0.769 42 G HN 0.828 nan 8.290 nan 0.000 0.547 43 N N 0.036 118.753 118.700 0.027 0.000 2.069 43 N HA -0.154 4.589 4.740 0.004 0.000 0.191 43 N C 2.169 177.705 175.510 0.043 0.000 1.031 43 N CA 1.338 54.424 53.050 0.060 0.000 0.852 43 N CB -0.203 38.306 38.487 0.038 0.000 1.018 43 N HN 0.441 nan 8.380 nan 0.000 0.423 44 Q N 0.621 120.414 119.800 -0.011 0.000 2.119 44 Q HA -0.053 4.290 4.340 0.004 0.000 0.201 44 Q C 2.043 178.023 176.000 -0.032 0.000 0.972 44 Q CA 1.212 57.003 55.803 -0.021 0.000 0.847 44 Q CB -0.041 28.668 28.738 -0.049 0.000 0.903 44 Q HN 0.408 nan 8.270 nan 0.000 0.433 45 A N 0.834 123.601 122.820 -0.089 0.000 1.877 45 A HA -0.171 4.151 4.320 0.004 0.000 0.216 45 A C 2.023 179.619 177.584 0.020 0.000 1.186 45 A CA 1.296 53.265 52.037 -0.113 0.000 0.620 45 A CB -0.736 18.027 19.000 -0.396 0.000 0.822 45 A HN 0.455 nan 8.150 nan 0.000 0.443 46 L N -0.357 120.953 121.223 0.145 0.000 2.093 46 L HA -0.104 4.238 4.340 0.004 0.000 0.208 46 L C 0.770 177.753 176.870 0.189 0.000 1.085 46 L CA 0.418 55.365 54.840 0.180 0.000 0.755 46 L CB -0.768 41.483 42.059 0.320 0.000 0.904 46 L HN 0.305 nan 8.230 nan 0.000 0.435 50 Y N 1.073 121.414 120.300 0.069 0.000 2.478 50 Y HA 0.432 4.984 4.550 0.003 0.000 0.261 50 Y C 1.696 177.625 175.900 0.048 0.000 1.127 50 Y CA 0.575 58.732 58.100 0.095 0.000 1.288 50 Y CB 0.568 39.091 38.460 0.105 0.000 1.084 50 Y HN 0.185 nan 8.280 nan 0.000 0.530 51 G N 1.808 110.697 108.800 0.149 0.000 2.324 51 G HA2 -0.273 3.689 3.960 0.004 0.000 0.292 51 G HA3 -0.273 3.689 3.960 0.004 0.000 0.292 51 G C 0.090 175.050 174.900 0.100 0.000 1.079 51 G CA 0.404 45.563 45.100 0.098 0.000 1.026 51 G HN 0.480 nan 8.290 nan 0.000 0.506 52 R N -1.759 118.803 120.500 0.104 0.000 2.922 52 R HA 0.762 5.104 4.340 0.004 0.000 0.256 52 R C 0.457 176.791 176.300 0.057 0.000 1.138 52 R CA -0.428 55.718 56.100 0.077 0.000 0.995 52 R CB 0.459 30.808 30.300 0.081 0.000 1.226 52 R HN 0.434 nan 8.270 nan 0.000 0.481 53 N N 0.555 119.279 118.700 0.041 0.000 2.725 53 N HA -0.224 4.518 4.740 0.004 0.000 0.251 53 N C -0.991 174.535 175.510 0.026 0.000 1.031 53 N CA 1.479 54.548 53.050 0.031 0.000 0.720 53 N CB -0.820 37.687 38.487 0.033 0.000 0.930 53 N HN 0.888 nan 8.380 nan 0.000 0.543 54 K N -2.782 117.633 120.400 0.026 0.000 3.500 54 K HA -0.230 4.092 4.320 0.004 0.000 0.313 54 K C -0.706 175.907 176.600 0.022 0.000 1.338 54 K CA 1.432 57.732 56.287 0.021 0.000 0.963 54 K CB -0.763 31.745 32.500 0.015 0.000 1.267 54 K HN 0.455 nan 8.250 nan 0.000 0.448 55 E N 1.350 121.567 120.200 0.028 0.000 2.231 55 E HA 0.210 4.563 4.350 0.004 0.000 0.277 55 E C -0.307 176.311 176.600 0.030 0.000 0.999 55 E CA -0.460 55.954 56.400 0.024 0.000 0.827 55 E CB 0.845 30.559 29.700 0.024 0.000 1.101 55 E HN 0.181 nan 8.360 nan 0.000 0.393 56 N N 1.700 120.415 118.700 0.025 0.000 2.488 56 N HA 0.041 4.783 4.740 0.004 0.000 0.274 56 N C 0.027 175.555 175.510 0.029 0.000 1.111 56 N CA -0.215 52.854 53.050 0.032 0.000 0.974 56 N CB 1.158 39.663 38.487 0.030 0.000 1.089 56 N HN 0.153 nan 8.380 nan 0.000 0.465 57 K N 3.458 123.883 120.400 0.042 0.000 2.451 57 K HA 0.128 4.450 4.320 0.004 0.000 0.280 57 K C -0.434 176.174 176.600 0.012 0.000 1.020 57 K CA 0.093 56.390 56.287 0.017 0.000 1.008 57 K CB 0.213 32.743 32.500 0.050 0.000 0.917 57 K HN 0.517 nan 8.250 nan 0.000 0.478 58 I N 0.821 121.346 120.570 -0.074 0.000 2.892 58 I HA 0.381 4.554 4.170 0.004 0.000 0.306 58 I C -1.155 174.854 176.117 -0.179 0.000 1.078 58 I CA -1.118 60.167 61.300 -0.024 0.000 1.032 58 I CB 2.019 40.010 38.000 -0.015 0.000 1.229 58 I HN 0.568 nan 8.210 nan 0.000 0.435 59 H N 3.013 122.095 119.070 0.020 0.000 2.423 59 H HA 0.414 4.972 4.556 0.004 0.000 0.237 59 H C -2.516 172.821 175.328 0.015 0.000 1.391 59 H CA -1.430 54.638 56.048 0.033 0.000 1.453 59 H CB 0.388 30.175 29.762 0.042 0.000 1.484 59 H HN 0.479 nan 8.280 nan 0.000 0.505 60 P HA 0.106 nan 4.420 nan 0.000 0.275 60 P C 0.299 177.625 177.300 0.043 0.000 1.228 60 P CA -0.491 62.628 63.100 0.033 0.000 0.786 60 P CB 2.192 33.889 31.700 -0.005 0.000 0.927 61 K N 0.800 121.215 120.400 0.025 0.000 2.116 61 K HA 0.131 4.454 4.320 0.004 0.000 0.203 61 K C 0.653 177.274 176.600 0.036 0.000 1.052 61 K CA 0.850 57.154 56.287 0.028 0.000 0.952 61 K CB -0.002 32.502 32.500 0.007 0.000 0.729 61 K HN 0.422 nan 8.250 nan 0.000 0.446 62 L N 0.890 122.128 121.223 0.025 0.000 2.388 62 L HA 0.485 4.827 4.340 0.004 0.000 0.264 62 L C -0.778 176.119 176.870 0.046 0.000 0.998 62 L CA -0.837 54.038 54.840 0.058 0.000 0.817 62 L CB 2.330 44.432 42.059 0.073 0.000 1.338 62 L HN -0.071 nan 8.230 nan 0.000 0.414 63 I N 3.010 123.629 120.570 0.082 0.000 2.406 63 I HA 0.319 4.491 4.170 0.004 0.000 0.290 63 I C -1.096 175.096 176.117 0.124 0.000 0.999 63 I CA -0.654 60.699 61.300 0.088 0.000 1.124 63 I CB 2.239 40.309 38.000 0.116 0.000 1.289 63 I HN 0.286 nan 8.210 nan 0.000 0.441 64 L N 8.209 129.501 121.223 0.115 0.000 2.280 64 L HA 0.526 4.868 4.340 0.004 0.000 0.287 64 L C -1.218 175.783 176.870 0.217 0.000 1.023 64 L CA -0.443 54.472 54.840 0.125 0.000 0.819 64 L CB 1.352 43.380 42.059 -0.053 0.000 1.212 64 L HN 0.466 nan 8.230 nan 0.000 0.420 65 L N 5.093 126.417 121.223 0.168 0.000 2.298 65 L HA 0.487 4.829 4.340 0.004 0.000 0.284 65 L C -0.708 176.257 176.870 0.158 0.000 1.013 65 L CA -0.139 54.785 54.840 0.140 0.000 0.824 65 L CB 1.223 43.345 42.059 0.105 0.000 1.221 65 L HN 0.584 nan 8.230 nan 0.000 0.418 66 D N 5.231 125.734 120.400 0.171 0.000 2.352 66 D HA 0.108 4.750 4.640 0.004 0.000 0.245 66 D C 1.062 177.430 176.300 0.114 0.000 1.224 66 D CA -0.113 53.983 54.000 0.159 0.000 0.879 66 D CB 0.670 41.547 40.800 0.129 0.000 1.057 66 D HN 0.646 nan 8.370 nan 0.000 0.491 67 I N 0.579 121.236 120.570 0.145 0.000 3.810 67 I HA 0.177 4.349 4.170 0.004 0.000 0.322 67 I C 0.381 176.580 176.117 0.137 0.000 1.288 67 I CA -0.304 61.098 61.300 0.170 0.000 1.143 67 I CB -0.092 38.072 38.000 0.273 0.000 1.012 67 I HN 0.012 nan 8.210 nan 0.000 0.423 68 N N 1.880 120.644 118.700 0.106 0.000 2.276 68 N HA 0.339 5.081 4.740 0.004 0.000 0.212 68 N C 0.118 175.660 175.510 0.054 0.000 1.127 68 N CA 0.215 53.314 53.050 0.081 0.000 0.834 68 N CB 0.831 39.365 38.487 0.079 0.000 1.014 68 N HN 0.457 nan 8.380 nan 0.000 0.491 69 I N 1.642 122.240 120.570 0.047 0.000 2.361 69 I HA 0.203 4.376 4.170 0.004 0.000 0.282 69 I C -1.266 174.866 176.117 0.026 0.000 1.075 69 I CA -1.614 59.700 61.300 0.023 0.000 1.205 69 I CB 1.517 39.517 38.000 -0.000 0.000 1.406 69 I HN -0.273 nan 8.210 nan 0.000 0.481 70 P HA -0.154 nan 4.420 nan 0.000 0.217 70 P C 0.391 177.701 177.300 0.017 0.000 1.151 70 P CA 1.381 64.494 63.100 0.022 0.000 0.849 70 P CB 0.171 31.881 31.700 0.016 0.000 0.787 74 G N 2.097 110.998 108.800 0.168 0.000 2.432 74 G HA2 -0.125 3.838 3.960 0.004 0.000 0.219 74 G HA3 -0.125 3.838 3.960 0.004 0.000 0.219 74 G C 1.535 176.629 174.900 0.324 0.000 1.135 74 G CA 0.644 45.901 45.100 0.262 0.000 0.767 74 G HN 0.596 nan 8.290 nan 0.000 0.550 75 I N 0.428 121.137 120.570 0.231 0.000 2.226 75 I HA -0.136 4.037 4.170 0.004 0.000 0.245 75 I C 2.724 178.920 176.117 0.132 0.000 1.100 75 I CA 1.150 62.548 61.300 0.164 0.000 1.374 75 I CB -0.242 37.772 38.000 0.022 0.000 1.057 75 I HN 0.249 nan 8.210 nan 0.000 0.413 76 E N 0.415 120.690 120.200 0.126 0.000 2.106 76 E HA -0.237 4.115 4.350 0.004 0.000 0.192 76 E C 2.058 178.735 176.600 0.128 0.000 0.984 76 E CA 1.248 57.711 56.400 0.104 0.000 0.806 76 E CB -0.177 29.582 29.700 0.097 0.000 0.750 76 E HN 0.418 nan 8.360 nan 0.000 0.458 77 F N 1.677 121.663 119.950 0.060 0.000 2.075 77 F HA -0.167 4.361 4.527 0.003 0.000 0.297 77 F C 1.940 177.774 175.800 0.057 0.000 1.113 77 F CA 1.320 59.351 58.000 0.050 0.000 1.218 77 F CB -0.282 38.740 39.000 0.038 0.000 0.984 77 F HN -0.108 nan 8.300 nan 0.000 0.472 78 L N 0.173 121.368 121.223 -0.047 0.000 2.083 78 L HA -0.230 4.112 4.340 0.004 0.000 0.209 78 L C 2.473 179.281 176.870 -0.104 0.000 1.083 78 L CA 1.519 56.288 54.840 -0.119 0.000 0.752 78 L CB -0.718 41.431 42.059 0.149 0.000 0.899 78 L HN 0.134 nan 8.230 nan 0.000 0.433 79 K N -0.097 120.286 120.400 -0.029 0.000 2.057 79 K HA -0.232 4.090 4.320 0.004 0.000 0.207 79 K C 2.066 178.644 176.600 -0.036 0.000 1.049 79 K CA 1.514 57.794 56.287 -0.013 0.000 0.931 79 K CB -0.098 32.409 32.500 0.012 0.000 0.714 79 K HN 0.291 nan 8.250 nan 0.000 0.440 80 E N 0.867 121.027 120.200 -0.066 0.000 2.072 80 E HA -0.180 4.172 4.350 0.004 0.000 0.191 80 E C 2.056 178.631 176.600 -0.042 0.000 0.985 80 E CA 0.541 56.922 56.400 -0.032 0.000 0.801 80 E CB 0.059 29.758 29.700 -0.002 0.000 0.750 80 E HN 0.101 nan 8.360 nan 0.000 0.452 81 L N 1.159 122.236 121.223 -0.244 0.000 2.012 81 L HA -0.172 4.170 4.340 0.004 0.000 0.210 81 L C 2.052 178.948 176.870 0.043 0.000 1.073 81 L CA 1.659 56.377 54.840 -0.203 0.000 0.748 81 L CB -0.140 41.581 42.059 -0.565 0.000 0.891 81 L HN -0.008 nan 8.230 nan 0.000 0.431 82 R N -0.024 120.464 120.500 -0.019 0.000 2.316 82 R HA -0.015 4.328 4.340 0.004 0.000 0.202 82 R C 1.198 177.517 176.300 0.031 0.000 1.029 82 R CA 0.640 56.753 56.100 0.022 0.000 1.018 82 R CB -0.888 29.418 30.300 0.008 0.000 0.888 82 R HN 0.510 nan 8.270 nan 0.000 0.471 83 D N 0.102 120.525 120.400 0.038 0.000 2.350 83 D HA -0.028 4.615 4.640 0.004 0.000 0.213 83 D C -0.244 176.074 176.300 0.031 0.000 1.031 83 D CA 0.413 54.432 54.000 0.032 0.000 0.861 83 D CB 0.394 41.214 40.800 0.032 0.000 0.926 83 D HN 0.035 nan 8.370 nan 0.000 0.520 84 D N 0.310 120.739 120.400 0.049 0.000 2.381 84 D HA 0.036 4.679 4.640 0.004 0.000 0.235 84 D C 1.216 177.425 176.300 -0.152 0.000 1.068 84 D CA -0.208 53.763 54.000 -0.048 0.000 0.832 84 D CB 1.471 42.246 40.800 -0.041 0.000 1.101 84 D HN -0.150 nan 8.370 nan 0.000 0.515 85 S N 1.826 117.442 115.700 -0.141 0.000 2.500 85 S HA -0.126 4.346 4.470 0.004 0.000 0.239 85 S C 1.623 176.104 174.600 -0.198 0.000 0.989 85 S CA 0.568 58.694 58.200 -0.123 0.000 0.951 85 S CB 0.005 63.158 63.200 -0.078 0.000 0.759 85 S HN 0.302 nan 8.310 nan 0.000 0.523 86 S N 1.092 116.541 115.700 -0.419 0.000 2.447 86 S HA 0.142 4.615 4.470 0.004 0.000 0.233 86 S C 0.485 174.857 174.600 -0.380 0.000 1.006 86 S CA 0.745 58.657 58.200 -0.480 0.000 0.957 86 S CB -0.375 62.379 63.200 -0.744 0.000 0.773 86 S HN 0.689 nan 8.310 nan 0.000 0.507 87 F N 0.820 120.748 119.950 -0.036 0.000 2.653 87 F HA 0.280 4.810 4.527 0.004 0.000 0.304 87 F C 1.962 177.742 175.800 -0.034 0.000 1.092 87 F CA -0.650 57.319 58.000 -0.051 0.000 1.279 87 F CB -1.370 37.570 39.000 -0.100 0.000 1.044 87 F HN -0.036 nan 8.300 nan 0.000 0.564 88 T N -0.344 114.260 114.554 0.083 0.000 2.737 88 T HA -0.192 4.161 4.350 0.004 0.000 0.269 88 T C 1.334 176.064 174.700 0.050 0.000 1.040 88 T CA 1.903 64.033 62.100 0.050 0.000 1.142 88 T CB -0.165 68.711 68.868 0.013 0.000 0.861 88 T HN 0.217 nan 8.240 nan 0.000 0.456 89 D N 0.506 120.941 120.400 0.058 0.000 2.349 89 D HA 0.138 4.781 4.640 0.004 0.000 0.224 89 D C 0.518 176.850 176.300 0.055 0.000 1.029 89 D CA 0.159 54.188 54.000 0.048 0.000 0.879 89 D CB -0.041 40.785 40.800 0.044 0.000 0.906 89 D HN 0.417 nan 8.370 nan 0.000 0.528 90 I N 2.162 122.778 120.570 0.076 0.000 2.471 90 I HA -0.013 4.159 4.170 0.004 0.000 0.286 90 I C 0.820 176.955 176.117 0.030 0.000 1.079 90 I CA -0.086 61.250 61.300 0.061 0.000 1.398 90 I CB 0.724 38.762 38.000 0.063 0.000 1.403 90 I HN -0.327 nan 8.210 nan 0.000 0.530 91 E N 5.888 126.103 120.200 0.026 0.000 2.301 91 E HA 0.391 4.743 4.350 0.004 0.000 0.275 91 E C -0.778 175.813 176.600 -0.015 0.000 1.030 91 E CA -0.444 55.947 56.400 -0.016 0.000 0.852 91 E CB 2.367 32.074 29.700 0.010 0.000 1.060 91 E HN 0.229 nan 8.360 nan 0.000 0.401 92 V N 3.836 123.677 119.914 -0.123 0.000 2.495 92 V HA 0.421 4.544 4.120 0.004 0.000 0.298 92 V C -0.714 175.213 176.094 -0.278 0.000 1.031 92 V CA -0.677 61.569 62.300 -0.090 0.000 0.871 92 V CB 0.961 32.754 31.823 -0.051 0.000 0.988 92 V HN 0.478 nan 8.190 nan 0.000 0.432 93 F N 3.295 123.217 119.950 -0.046 0.000 2.507 93 F HA 0.671 5.199 4.527 0.002 0.000 0.325 93 F C 0.094 175.843 175.800 -0.084 0.000 1.116 93 F CA -0.831 57.124 58.000 -0.075 0.000 0.930 93 F CB 2.241 41.202 39.000 -0.064 0.000 1.146 93 F HN 0.398 nan 8.300 nan 0.000 0.447 94 V N 2.418 122.349 119.914 0.029 0.000 2.539 94 V HA 0.712 4.835 4.120 0.004 0.000 0.292 94 V C -1.074 175.070 176.094 0.083 0.000 1.045 94 V CA -0.800 61.489 62.300 -0.018 0.000 0.945 94 V CB 1.566 33.239 31.823 -0.250 0.000 0.993 94 V HN 0.620 nan 8.190 nan 0.000 0.464 95 L N 3.949 125.239 121.223 0.112 0.000 2.333 95 L HA 0.911 5.253 4.340 0.004 0.000 0.280 95 L C -0.177 176.783 176.870 0.150 0.000 1.004 95 L CA 0.511 55.422 54.840 0.119 0.000 0.820 95 L CB 1.724 43.854 42.059 0.117 0.000 1.247 95 L HN 1.183 nan 8.230 nan 0.000 0.416 96 T N 2.482 117.129 114.554 0.156 0.000 2.853 96 T HA 0.641 4.993 4.350 0.004 0.000 0.311 96 T C 0.237 175.022 174.700 0.142 0.000 1.307 96 T CA 0.136 62.336 62.100 0.167 0.000 1.019 96 T CB 1.521 70.530 68.868 0.235 0.000 1.264 96 T HN 0.717 nan 8.240 nan 0.000 0.497 97 A N 1.407 124.298 122.820 0.119 0.000 2.238 97 A HA 0.739 5.061 4.320 0.004 0.000 0.210 97 A C 0.898 178.543 177.584 0.102 0.000 1.179 97 A CA 0.641 52.735 52.037 0.096 0.000 0.827 97 A CB -0.152 18.892 19.000 0.074 0.000 0.856 97 A HN 1.477 nan 8.150 nan 0.000 0.488 98 A N -0.788 122.108 122.820 0.126 0.000 2.604 98 A HA 0.487 4.809 4.320 0.004 0.000 0.285 98 A C -1.380 176.296 177.584 0.153 0.000 1.095 98 A CA -0.322 51.787 52.037 0.119 0.000 0.842 98 A CB 0.070 19.113 19.000 0.072 0.000 1.385 98 A HN 0.344 nan 8.150 nan 0.000 0.404 99 Y N 3.179 123.499 120.300 0.034 0.000 2.383 99 Y HA 0.518 5.071 4.550 0.006 0.000 0.344 99 Y C 0.972 176.855 175.900 -0.028 0.000 0.986 99 Y CA 0.537 58.628 58.100 -0.015 0.000 1.175 99 Y CB 0.899 39.276 38.460 -0.139 0.000 1.152 99 Y HN 0.778 nan 8.280 nan 0.000 0.511 100 T N 0.131 114.453 114.554 -0.386 0.000 2.937 100 T HA 0.293 4.645 4.350 0.004 0.000 0.283 100 T C 1.113 175.601 174.700 -0.353 0.000 1.012 100 T CA -0.444 61.494 62.100 -0.270 0.000 0.997 100 T CB 1.452 70.225 68.868 -0.159 0.000 1.136 100 T HN 0.509 nan 8.240 nan 0.000 0.551 101 S N -0.138 115.451 115.700 -0.185 0.000 2.382 101 S HA -0.095 4.377 4.470 0.004 0.000 0.228 101 S C 1.895 176.395 174.600 -0.167 0.000 1.027 101 S CA 1.274 59.389 58.200 -0.142 0.000 0.991 101 S CB -0.471 62.684 63.200 -0.075 0.000 0.823 101 S HN 0.804 nan 8.310 nan 0.000 0.469 102 K N 1.131 121.429 120.400 -0.170 0.000 2.057 102 K HA -0.166 4.156 4.320 0.004 0.000 0.207 102 K C 1.309 177.766 176.600 -0.239 0.000 1.049 102 K CA 1.660 57.846 56.287 -0.168 0.000 0.931 102 K CB -0.173 32.245 32.500 -0.137 0.000 0.714 102 K HN 0.206 nan 8.250 nan 0.000 0.440 103 D N 0.862 121.073 120.400 -0.316 0.000 2.097 103 D HA -0.190 4.453 4.640 0.004 0.000 0.195 103 D C 1.812 177.979 176.300 -0.221 0.000 0.989 103 D CA 1.072 54.870 54.000 -0.337 0.000 0.827 103 D CB -0.092 40.424 40.800 -0.474 0.000 0.966 103 D HN 0.301 nan 8.370 nan 0.000 0.456 104 K N 0.394 120.617 120.400 -0.295 0.000 2.020 104 K HA -0.186 4.136 4.320 0.004 0.000 0.212 104 K C 2.203 178.811 176.600 0.013 0.000 1.050 104 K CA 0.934 57.217 56.287 -0.007 0.000 0.929 104 K CB -0.172 32.319 32.500 -0.014 0.000 0.714 104 K HN -0.039 nan 8.250 nan 0.000 0.443 105 L N 0.856 122.036 121.223 -0.072 0.000 2.046 105 L HA -0.141 4.201 4.340 0.004 0.000 0.208 105 L C 2.473 179.280 176.870 -0.105 0.000 1.077 105 L CA 1.984 56.785 54.840 -0.066 0.000 0.747 105 L CB -0.770 41.241 42.059 -0.080 0.000 0.896 105 L HN 0.292 nan 8.230 nan 0.000 0.432 106 A N -1.410 121.270 122.820 -0.233 0.000 1.930 106 A HA -0.155 4.167 4.320 0.004 0.000 0.217 106 A C 1.875 179.240 177.584 -0.364 0.000 1.175 106 A CA 1.463 53.274 52.037 -0.377 0.000 0.627 106 A CB -0.733 17.891 19.000 -0.627 0.000 0.815 106 A HN 0.374 nan 8.150 nan 0.000 0.443 107 F N -0.435 119.536 119.950 0.037 0.000 2.765 107 F HA 0.166 4.694 4.527 0.001 0.000 0.302 107 F C 1.887 177.716 175.800 0.048 0.000 1.111 107 F CA 0.458 58.494 58.000 0.060 0.000 1.359 107 F CB -0.175 38.892 39.000 0.113 0.000 1.097 107 F HN 0.253 nan 8.300 nan 0.000 0.577 108 E N 1.262 121.558 120.200 0.159 0.000 2.097 108 E HA -0.223 4.129 4.350 0.004 0.000 0.196 108 E C 1.956 178.606 176.600 0.083 0.000 1.000 108 E CA 2.031 58.497 56.400 0.109 0.000 0.804 108 E CB -0.275 29.462 29.700 0.061 0.000 0.740 108 E HN 0.230 nan 8.360 nan 0.000 0.454 109 S N -1.191 114.549 115.700 0.067 0.000 2.572 109 S HA 0.182 4.655 4.470 0.004 0.000 0.228 109 S C 1.220 175.855 174.600 0.059 0.000 0.963 109 S CA -0.312 57.918 58.200 0.049 0.000 0.939 109 S CB 0.017 63.233 63.200 0.028 0.000 0.804 109 S HN 0.257 nan 8.310 nan 0.000 0.480 110 L N 1.422 122.704 121.223 0.098 0.000 2.700 110 L HA 0.336 4.678 4.340 0.004 0.000 0.234 110 L C 0.515 177.427 176.870 0.070 0.000 1.156 110 L CA -0.262 54.639 54.840 0.102 0.000 0.946 110 L CB -0.745 41.428 42.059 0.189 0.000 1.216 110 L HN 0.367 nan 8.230 nan 0.000 0.493 111 N N 1.923 120.654 118.700 0.051 0.000 2.667 111 N HA -0.210 4.532 4.740 0.004 0.000 0.263 111 N C -0.730 174.763 175.510 -0.029 0.000 1.038 111 N CA 0.314 53.370 53.050 0.011 0.000 0.749 111 N CB -0.623 37.865 38.487 0.002 0.000 0.892 111 N HN 0.096 nan 8.380 nan 0.000 0.546 112 I N 1.289 121.837 120.570 -0.036 0.000 2.331 112 I HA 0.169 4.341 4.170 0.004 0.000 0.292 112 I C 1.838 177.816 176.117 -0.232 0.000 0.998 112 I CA -0.285 60.929 61.300 -0.143 0.000 1.267 112 I CB 1.310 39.222 38.000 -0.145 0.000 1.386 112 I HN 0.421 nan 8.210 nan 0.000 0.476 113 R N 4.062 124.297 120.500 -0.442 0.000 2.115 113 R HA 0.079 4.421 4.340 0.004 0.000 0.230 113 R C 0.698 176.668 176.300 -0.550 0.000 1.111 113 R CA 1.072 56.844 56.100 -0.547 0.000 0.976 113 R CB 0.338 30.163 30.300 -0.792 0.000 0.870 113 R HN 0.925 nan 8.270 nan 0.000 0.445 114 G N -1.299 107.115 108.800 -0.643 0.000 2.349 114 G HA2 0.155 4.117 3.960 0.004 0.000 0.294 114 G HA3 0.155 4.117 3.960 0.004 0.000 0.294 114 G C -1.925 172.946 174.900 -0.048 0.000 1.380 114 G CA -0.633 44.332 45.100 -0.225 0.000 0.811 114 G HN 0.340 nan 8.290 nan 0.000 0.519 115 H N -1.101 117.894 119.070 -0.125 0.000 2.679 115 H HA 0.817 5.376 4.556 0.005 0.000 0.367 115 H C -1.402 173.870 175.328 -0.093 0.000 1.162 115 H CA -1.000 54.909 56.048 -0.232 0.000 1.181 115 H CB 1.998 31.247 29.762 -0.856 0.000 1.693 115 H HN 0.459 nan 8.280 nan 0.000 0.538 116 L N 2.676 123.897 121.223 -0.002 0.000 2.386 116 L HA 0.342 4.684 4.340 0.004 0.000 0.271 116 L C -0.429 176.465 176.870 0.040 0.000 0.993 116 L CA -1.125 53.688 54.840 -0.045 0.000 0.819 116 L CB 2.277 44.296 42.059 -0.068 0.000 1.294 116 L HN 0.477 nan 8.230 nan 0.000 0.414 117 I N 2.456 123.045 120.570 0.032 0.000 2.331 117 I HA 0.273 4.445 4.170 0.004 0.000 0.292 117 I C 0.390 176.530 176.117 0.039 0.000 0.998 117 I CA -0.622 60.722 61.300 0.074 0.000 1.267 117 I CB 1.306 39.357 38.000 0.084 0.000 1.386 117 I HN 0.567 nan 8.210 nan 0.000 0.476 118 K N 6.905 127.338 120.400 0.056 0.000 2.414 118 K HA 0.193 4.515 4.320 0.004 0.000 0.272 118 K C -2.027 174.590 176.600 0.029 0.000 0.993 118 K CA -0.942 55.369 56.287 0.040 0.000 0.964 118 K CB 0.126 32.661 32.500 0.059 0.000 0.925 118 K HN 0.446 nan 8.250 nan 0.000 0.487 119 P HA 0.091 nan 4.420 nan 0.000 0.281 119 P C -0.784 176.499 177.300 -0.028 0.000 1.249 119 P CA -0.472 62.631 63.100 0.004 0.000 0.810 119 P CB 0.712 32.414 31.700 0.003 0.000 1.008 120 L N 3.171 124.366 121.223 -0.046 0.000 2.454 120 L HA 0.098 4.440 4.340 0.004 0.000 0.284 120 L C 0.214 176.996 176.870 -0.146 0.000 1.139 120 L CA -0.203 54.570 54.840 -0.112 0.000 0.911 120 L CB -0.577 41.402 42.059 -0.132 0.000 1.262 120 L HN 0.440 nan 8.230 nan 0.000 0.453 121 D N 1.885 122.203 120.400 -0.136 0.000 2.539 121 D HA -0.016 4.626 4.640 0.004 0.000 0.276 121 D C 0.858 177.052 176.300 -0.176 0.000 1.206 121 D CA -0.386 53.546 54.000 -0.113 0.000 1.081 121 D CB 0.184 40.959 40.800 -0.042 0.000 1.142 121 D HN 0.366 nan 8.370 nan 0.000 0.595 122 Y N 0.174 120.361 120.300 -0.188 0.000 2.114 122 Y HA -0.136 4.416 4.550 0.003 0.000 0.282 122 Y C 2.344 178.137 175.900 -0.178 0.000 1.165 122 Y CA 2.655 60.633 58.100 -0.204 0.000 1.148 122 Y CB -0.772 37.604 38.460 -0.140 0.000 0.972 122 Y HN 0.436 nan 8.280 nan 0.000 0.504 123 G N -0.344 108.313 108.800 -0.238 0.000 2.476 123 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 123 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 123 G C 1.496 176.208 174.900 -0.314 0.000 1.164 123 G CA 1.183 46.125 45.100 -0.263 0.000 0.768 123 G HN 0.554 nan 8.290 nan 0.000 0.560 124 E N 0.354 120.385 120.200 -0.282 0.000 2.072 124 E HA 0.068 4.420 4.350 0.004 0.000 0.190 124 E C 2.947 179.328 176.600 -0.365 0.000 0.982 124 E CA 0.627 56.857 56.400 -0.284 0.000 0.803 124 E CB -0.151 29.404 29.700 -0.242 0.000 0.755 124 E HN 0.405 nan 8.360 nan 0.000 0.453 125 A N 1.177 123.680 122.820 -0.527 0.000 1.902 125 A HA -0.171 4.152 4.320 0.004 0.000 0.217 125 A C 2.176 179.499 177.584 -0.435 0.000 1.181 125 A CA 1.009 52.598 52.037 -0.747 0.000 0.623 125 A CB -0.423 17.793 19.000 -1.306 0.000 0.818 125 A HN 0.218 nan 8.150 nan 0.000 0.443 126 I N -0.197 120.037 120.570 -0.559 0.000 2.394 126 I HA -0.170 4.002 4.170 0.004 0.000 0.251 126 I C 2.207 178.262 176.117 -0.103 0.000 1.136 126 I CA 1.758 62.818 61.300 -0.399 0.000 1.425 126 I CB -0.237 37.387 38.000 -0.627 0.000 1.079 126 I HN 0.388 nan 8.210 nan 0.000 0.425 127 K N 0.174 120.509 120.400 -0.110 0.000 2.057 127 K HA -0.147 4.175 4.320 0.004 0.000 0.207 127 K C 2.065 178.661 176.600 -0.008 0.000 1.049 127 K CA 1.506 57.797 56.287 0.006 0.000 0.931 127 K CB -0.162 32.282 32.500 -0.094 0.000 0.714 127 K HN 0.364 nan 8.250 nan 0.000 0.440 128 L N 0.211 121.378 121.223 -0.092 0.000 2.093 128 L HA -0.124 4.218 4.340 0.004 0.000 0.208 128 L C 2.394 179.280 176.870 0.027 0.000 1.085 128 L CA 0.788 55.584 54.840 -0.073 0.000 0.755 128 L CB -0.474 41.568 42.059 -0.029 0.000 0.904 128 L HN 0.206 nan 8.230 nan 0.000 0.435 129 F N 0.054 119.943 119.950 -0.102 0.000 2.126 129 F HA -0.234 4.295 4.527 0.003 0.000 0.299 129 F C 1.988 177.643 175.800 -0.241 0.000 1.096 129 F CA 1.433 59.298 58.000 -0.224 0.000 1.255 129 F CB -0.471 38.271 39.000 -0.429 0.000 0.997 129 F HN -0.012 nan 8.300 nan 0.000 0.479 130 W N 0.326 121.541 121.300 -0.141 0.000 2.425 130 W HA -0.056 4.606 4.660 0.003 0.000 0.277 130 W C 2.330 178.734 176.519 -0.193 0.000 1.231 130 W CA 0.650 57.855 57.345 -0.234 0.000 1.248 130 W CB -0.286 29.142 29.460 -0.053 0.000 1.117 130 W HN 0.003 nan 8.180 nan 0.000 0.568 131 I N -0.028 120.591 120.570 0.082 0.000 2.315 131 I HA -0.304 3.869 4.170 0.004 0.000 0.248 131 I C 2.192 178.303 176.117 -0.009 0.000 1.117 131 I CA 1.155 62.493 61.300 0.064 0.000 1.404 131 I CB -0.594 37.470 38.000 0.107 0.000 1.071 131 I HN -0.017 nan 8.210 nan 0.000 0.419 132 L N 0.009 121.174 121.223 -0.095 0.000 2.042 132 L HA -0.249 4.093 4.340 0.004 0.000 0.210 132 L C 2.798 179.573 176.870 -0.158 0.000 1.076 132 L CA 1.282 56.044 54.840 -0.131 0.000 0.749 132 L CB -0.618 41.330 42.059 -0.185 0.000 0.893 132 L HN 0.315 nan 8.230 nan 0.000 0.432 133 Q N 0.098 119.740 119.800 -0.263 0.000 2.020 133 Q HA -0.077 4.265 4.340 0.004 0.000 0.202 133 Q C 1.601 177.575 176.000 -0.043 0.000 0.982 133 Q CA 1.265 56.962 55.803 -0.178 0.000 0.838 133 Q CB -0.613 28.022 28.738 -0.173 0.000 0.899 133 Q HN 0.626 nan 8.270 nan 0.000 0.423 134 S N 0.000 115.702 115.700 0.003 0.000 2.498 134 S HA 0.000 4.472 4.470 0.004 0.000 0.327 134 S CA 0.000 58.210 58.200 0.017 0.000 1.107 134 S CB 0.000 63.219 63.200 0.031 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517