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 2biu_1_X DATA FIRST_RESID 2 DATA SEQUENCE GNPLVYLDVD ANGKPLGRVV LELKADVVPK TAENFRALCT GEKGFGYKGS DATA SEQUENCE TFHRVIPSFM CQAGDFTNHN GTGGKSIYGS RFPDENFTLK HVGPGVLSMA DATA SEQUENCE NAGPNTNGSQ FFICTIKTDW LDGKHVVFGH VIEGMDVVKK IESFGSKSGR DATA SEQUENCE TSKKIVITDC GQLS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.910 174.900 0.016 0.000 0.946 2 G CA 0.000 45.108 45.100 0.013 0.000 0.502 3 N N 1.200 119.912 118.700 0.019 0.000 2.530 3 N HA 0.454 5.197 4.740 0.005 0.000 0.273 3 N C -2.345 173.177 175.510 0.021 0.000 1.173 3 N CA -0.958 52.106 53.050 0.023 0.000 0.967 3 N CB 1.166 39.667 38.487 0.024 0.000 1.109 3 N HN 0.202 nan 8.380 nan 0.000 0.453 4 P HA 0.060 nan 4.420 nan 0.000 0.268 4 P C -0.856 176.462 177.300 0.029 0.000 1.205 4 P CA 0.250 63.372 63.100 0.035 0.000 0.771 4 P CB 0.666 32.398 31.700 0.052 0.000 0.858 5 L N 2.895 124.139 121.223 0.035 0.000 2.313 5 L HA 0.541 4.884 4.340 0.005 0.000 0.283 5 L C 0.308 177.231 176.870 0.088 0.000 1.013 5 L CA -0.961 53.902 54.840 0.039 0.000 0.816 5 L CB 1.577 43.655 42.059 0.031 0.000 1.236 5 L HN 0.202 nan 8.230 nan 0.000 0.419 6 V N 0.822 120.800 119.914 0.106 0.000 3.046 6 V HA 0.675 4.798 4.120 0.005 0.000 0.316 6 V C -1.138 175.069 176.094 0.188 0.000 1.104 6 V CA -0.810 61.570 62.300 0.132 0.000 1.006 6 V CB 1.842 33.742 31.823 0.128 0.000 1.058 6 V HN 0.653 nan 8.190 nan 0.000 0.440 7 Y N 0.463 120.805 120.300 0.070 0.000 2.545 7 Y HA 0.884 5.437 4.550 0.005 0.000 0.348 7 Y C -1.400 174.556 175.900 0.094 0.000 1.002 7 Y CA -1.662 56.481 58.100 0.070 0.000 1.039 7 Y CB 1.923 40.410 38.460 0.045 0.000 1.271 7 Y HN 0.652 nan 8.280 nan 0.000 0.467 8 L N 3.934 125.279 121.223 0.205 0.000 2.376 8 L HA 0.439 4.782 4.340 0.005 0.000 0.275 8 L C -1.334 175.698 176.870 0.270 0.000 0.987 8 L CA -0.871 54.079 54.840 0.183 0.000 0.828 8 L CB 1.795 44.001 42.059 0.244 0.000 1.249 8 L HN 0.653 nan 8.230 nan 0.000 0.409 9 D N 3.067 123.632 120.400 0.276 0.000 2.232 9 D HA 0.436 5.079 4.640 0.005 0.000 0.242 9 D C -0.504 175.907 176.300 0.184 0.000 1.093 9 D CA -0.079 54.055 54.000 0.224 0.000 0.845 9 D CB 2.673 43.606 40.800 0.222 0.000 1.124 9 D HN 0.036 nan 8.370 nan 0.000 0.467 10 V N 2.689 122.695 119.914 0.153 0.000 2.495 10 V HA 0.273 4.396 4.120 0.005 0.000 0.298 10 V C -0.059 176.100 176.094 0.108 0.000 1.031 10 V CA -0.887 61.501 62.300 0.146 0.000 0.871 10 V CB 2.201 34.092 31.823 0.114 0.000 0.988 10 V HN 0.341 nan 8.190 nan 0.000 0.432 11 D N 2.619 123.084 120.400 0.107 0.000 2.217 11 D HA 0.777 5.421 4.640 0.005 0.000 0.248 11 D C -0.190 176.152 176.300 0.069 0.000 1.008 11 D CA 0.001 54.047 54.000 0.077 0.000 0.914 11 D CB 2.048 42.887 40.800 0.065 0.000 1.182 11 D HN 0.815 nan 8.370 nan 0.000 0.451 12 A N 1.510 124.351 122.820 0.035 0.000 2.335 12 A HA 0.469 4.792 4.320 0.005 0.000 0.304 12 A C 0.033 177.560 177.584 -0.095 0.000 1.118 12 A CA -0.654 51.358 52.037 -0.042 0.000 0.757 12 A CB 0.045 18.991 19.000 -0.089 0.000 1.188 12 A HN 0.779 nan 8.150 nan 0.000 0.460 13 N N 1.471 120.116 118.700 -0.093 0.000 2.727 13 N HA -0.247 4.496 4.740 0.005 0.000 0.249 13 N C 0.955 176.441 175.510 -0.041 0.000 1.048 13 N CA 1.166 54.168 53.050 -0.079 0.000 0.714 13 N CB -0.674 37.739 38.487 -0.125 0.000 0.959 13 N HN 2.039 nan 8.380 nan 0.000 0.544 14 G N -1.349 107.442 108.800 -0.015 0.000 2.184 14 G HA2 -0.337 3.626 3.960 0.005 0.000 0.264 14 G HA3 -0.337 3.626 3.960 0.005 0.000 0.264 14 G C -0.106 174.798 174.900 0.007 0.000 0.975 14 G CA 0.672 45.773 45.100 0.001 0.000 0.642 14 G HN 0.278 nan 8.290 nan 0.000 0.536 15 K N 0.825 121.227 120.400 0.003 0.000 2.221 15 K HA 0.543 4.866 4.320 0.005 0.000 0.258 15 K C -2.565 174.055 176.600 0.032 0.000 0.944 15 K CA -2.434 53.861 56.287 0.014 0.000 0.823 15 K CB 2.294 34.797 32.500 0.006 0.000 1.113 15 K HN 0.071 nan 8.250 nan 0.000 0.431 16 P HA 0.169 nan 4.420 nan 0.000 0.271 16 P C 0.334 177.668 177.300 0.057 0.000 1.220 16 P CA -0.123 63.007 63.100 0.050 0.000 0.768 16 P CB 0.736 32.463 31.700 0.044 0.000 0.848 17 L N 1.599 122.863 121.223 0.068 0.000 2.354 17 L HA 0.294 4.637 4.340 0.005 0.000 0.212 17 L C 1.430 178.330 176.870 0.049 0.000 1.091 17 L CA 0.924 55.805 54.840 0.069 0.000 0.828 17 L CB -0.441 41.667 42.059 0.080 0.000 0.973 17 L HN 0.700 nan 8.230 nan 0.000 0.461 18 G N 0.381 109.213 108.800 0.053 0.000 2.280 18 G HA2 -0.088 3.875 3.960 0.005 0.000 0.277 18 G HA3 -0.088 3.875 3.960 0.005 0.000 0.277 18 G C -1.211 173.729 174.900 0.067 0.000 1.288 18 G CA -0.718 44.410 45.100 0.047 0.000 1.075 18 G HN 0.090 nan 8.290 nan 0.000 0.480 19 R N -0.563 119.974 120.500 0.062 0.000 2.534 19 R HA 0.662 5.005 4.340 0.005 0.000 0.301 19 R C -0.866 175.488 176.300 0.090 0.000 0.961 19 R CA -0.641 55.517 56.100 0.096 0.000 0.871 19 R CB 1.872 32.215 30.300 0.071 0.000 1.170 19 R HN 0.563 nan 8.270 nan 0.000 0.446 20 V N 5.286 125.275 119.914 0.126 0.000 2.383 20 V HA 0.310 4.433 4.120 0.005 0.000 0.275 20 V C -0.203 175.968 176.094 0.129 0.000 1.036 20 V CA -0.676 61.689 62.300 0.108 0.000 0.889 20 V CB 1.484 33.383 31.823 0.128 0.000 0.985 20 V HN 0.503 nan 8.190 nan 0.000 0.459 21 V N 6.931 126.891 119.914 0.078 0.000 2.435 21 V HA 0.520 4.643 4.120 0.005 0.000 0.290 21 V C -0.176 175.912 176.094 -0.009 0.000 1.030 21 V CA -0.474 61.867 62.300 0.069 0.000 0.881 21 V CB 1.581 33.429 31.823 0.042 0.000 0.983 21 V HN 0.643 nan 8.190 nan 0.000 0.445 22 L N 3.847 125.059 121.223 -0.019 0.000 2.362 22 L HA 0.572 4.915 4.340 0.005 0.000 0.275 22 L C -0.019 176.755 176.870 -0.161 0.000 0.998 22 L CA -0.423 54.335 54.840 -0.136 0.000 0.820 22 L CB 2.129 44.106 42.059 -0.137 0.000 1.270 22 L HN 0.656 nan 8.230 nan 0.000 0.415 23 E N 3.806 123.818 120.200 -0.314 0.000 2.229 23 E HA 0.404 4.757 4.350 0.005 0.000 0.283 23 E C -1.307 175.177 176.600 -0.194 0.000 1.030 23 E CA -0.582 55.672 56.400 -0.244 0.000 0.836 23 E CB 0.941 30.444 29.700 -0.329 0.000 1.068 23 E HN 0.475 nan 8.360 nan 0.000 0.401 24 L N 5.121 126.305 121.223 -0.066 0.000 2.264 24 L HA 0.319 4.662 4.340 0.005 0.000 0.289 24 L C 0.394 177.290 176.870 0.044 0.000 1.044 24 L CA -0.854 53.992 54.840 0.009 0.000 0.807 24 L CB 1.073 43.203 42.059 0.118 0.000 1.192 24 L HN 0.353 nan 8.230 nan 0.000 0.425 25 K N 3.143 123.580 120.400 0.060 0.000 2.480 25 K HA 0.173 4.496 4.320 0.005 0.000 0.241 25 K C 1.032 177.677 176.600 0.076 0.000 1.261 25 K CA -0.114 56.211 56.287 0.063 0.000 1.193 25 K CB 0.694 33.227 32.500 0.055 0.000 1.598 25 K HN 0.755 nan 8.250 nan 0.000 0.278 26 A N 1.717 124.578 122.820 0.068 0.000 2.019 26 A HA -0.196 4.127 4.320 0.005 0.000 0.219 26 A C 1.675 179.284 177.584 0.041 0.000 1.164 26 A CA 1.696 53.768 52.037 0.058 0.000 0.644 26 A CB -0.145 18.884 19.000 0.048 0.000 0.805 26 A HN 0.589 nan 8.150 nan 0.000 0.449 27 D N -0.211 120.210 120.400 0.036 0.000 2.219 27 D HA -0.097 4.547 4.640 0.005 0.000 0.205 27 D C 1.560 177.875 176.300 0.024 0.000 0.970 27 D CA 1.662 55.677 54.000 0.026 0.000 0.851 27 D CB -0.520 40.294 40.800 0.023 0.000 0.943 27 D HN 0.306 nan 8.370 nan 0.000 0.488 28 V N 0.208 120.141 119.914 0.031 0.000 2.788 28 V HA 0.021 4.144 4.120 0.005 0.000 0.241 28 V C 1.268 177.380 176.094 0.030 0.000 1.083 28 V CA 0.871 63.187 62.300 0.027 0.000 1.103 28 V CB 0.815 32.655 31.823 0.029 0.000 0.800 28 V HN 0.261 nan 8.190 nan 0.000 0.476 29 V N -1.590 118.354 119.914 0.050 0.000 2.384 29 V HA 0.422 4.545 4.120 0.005 0.000 0.257 29 V C -1.658 174.474 176.094 0.064 0.000 0.969 29 V CA -1.335 61.000 62.300 0.058 0.000 0.910 29 V CB 0.615 32.493 31.823 0.090 0.000 1.150 29 V HN 0.195 nan 8.190 nan 0.000 0.481 30 P HA -0.119 nan 4.420 nan 0.000 0.217 30 P C 1.310 178.635 177.300 0.041 0.000 1.150 30 P CA 1.484 64.607 63.100 0.038 0.000 0.832 30 P CB 0.492 32.203 31.700 0.019 0.000 0.787 31 K N -0.707 119.709 120.400 0.028 0.000 2.103 31 K HA -0.019 4.304 4.320 0.005 0.000 0.204 31 K C 2.204 178.840 176.600 0.059 0.000 1.052 31 K CA 1.543 57.839 56.287 0.016 0.000 0.945 31 K CB -0.664 31.775 32.500 -0.101 0.000 0.722 31 K HN 0.116 nan 8.250 nan 0.000 0.443 32 T N 1.018 115.634 114.554 0.104 0.000 2.812 32 T HA -0.063 4.290 4.350 0.005 0.000 0.264 32 T C 2.051 176.713 174.700 -0.064 0.000 1.042 32 T CA 1.179 63.332 62.100 0.089 0.000 1.140 32 T CB -0.200 68.707 68.868 0.066 0.000 0.870 32 T HN 0.281 nan 8.240 nan 0.000 0.445 33 A N 1.663 124.510 122.820 0.046 0.000 1.902 33 A HA -0.143 4.180 4.320 0.005 0.000 0.217 33 A C 2.217 179.857 177.584 0.094 0.000 1.181 33 A CA 2.028 54.142 52.037 0.129 0.000 0.623 33 A CB -0.615 18.469 19.000 0.140 0.000 0.818 33 A HN 0.463 nan 8.150 nan 0.000 0.443 34 E N 0.649 120.875 120.200 0.043 0.000 2.077 34 E HA -0.213 4.140 4.350 0.005 0.000 0.193 34 E C 1.801 178.342 176.600 -0.098 0.000 0.989 34 E CA 1.716 58.113 56.400 -0.005 0.000 0.800 34 E CB -0.464 29.247 29.700 0.018 0.000 0.746 34 E HN 0.627 nan 8.360 nan 0.000 0.452 35 N N -0.760 117.847 118.700 -0.154 0.000 2.043 35 N HA -0.200 4.543 4.740 0.005 0.000 0.193 35 N C 1.652 177.091 175.510 -0.119 0.000 1.037 35 N CA 1.723 54.602 53.050 -0.285 0.000 0.851 35 N CB -0.594 37.690 38.487 -0.338 0.000 1.027 35 N HN 0.265 nan 8.380 nan 0.000 0.422 36 F N 1.310 121.181 119.950 -0.131 0.000 2.134 36 F HA -0.014 4.516 4.527 0.005 0.000 0.299 36 F C 2.624 178.404 175.800 -0.033 0.000 1.097 36 F CA 1.291 59.287 58.000 -0.006 0.000 1.264 36 F CB -0.318 38.742 39.000 0.100 0.000 1.001 36 F HN 0.028 nan 8.300 nan 0.000 0.479 37 R N 0.374 120.947 120.500 0.123 0.000 2.083 37 R HA -0.195 4.148 4.340 0.005 0.000 0.237 37 R C 2.257 178.462 176.300 -0.158 0.000 1.137 37 R CA 1.568 57.676 56.100 0.013 0.000 0.951 37 R CB -0.721 29.597 30.300 0.029 0.000 0.851 37 R HN 0.359 nan 8.270 nan 0.000 0.434 38 A N 0.791 123.482 122.820 -0.215 0.000 1.969 38 A HA -0.050 4.273 4.320 0.005 0.000 0.218 38 A C 2.186 179.506 177.584 -0.441 0.000 1.169 38 A CA 0.853 52.706 52.037 -0.307 0.000 0.635 38 A CB -0.301 18.501 19.000 -0.330 0.000 0.810 38 A HN 0.344 nan 8.150 nan 0.000 0.445 39 L N -1.133 119.773 121.223 -0.528 0.000 2.217 39 L HA -0.175 4.168 4.340 0.005 0.000 0.211 39 L C 2.499 178.932 176.870 -0.729 0.000 1.107 39 L CA 0.654 55.014 54.840 -0.800 0.000 0.783 39 L CB -0.529 40.839 42.059 -1.152 0.000 0.919 39 L HN 0.463 nan 8.230 nan 0.000 0.442 40 C N -0.433 118.563 119.300 -0.506 0.000 2.446 40 C HA -0.134 4.330 4.460 0.005 0.000 0.277 40 C C 3.067 177.876 174.990 -0.303 0.000 1.275 40 C CA 1.544 60.359 59.018 -0.337 0.000 1.727 40 C CB -0.841 26.726 27.740 -0.288 0.000 2.010 40 C HN 0.655 nan 8.230 nan 0.000 0.486 41 T N -2.314 112.073 114.554 -0.279 0.000 2.985 41 T HA 0.212 4.566 4.350 0.005 0.000 0.266 41 T C 1.622 176.176 174.700 -0.244 0.000 1.076 41 T CA 1.554 63.522 62.100 -0.220 0.000 1.135 41 T CB -0.386 68.376 68.868 -0.176 0.000 0.890 41 T HN 0.987 nan 8.240 nan 0.000 0.480 42 G N 2.251 110.847 108.800 -0.340 0.000 2.148 42 G HA2 -0.344 3.620 3.960 0.005 0.000 0.254 42 G HA3 -0.344 3.620 3.960 0.005 0.000 0.254 42 G C 0.653 175.338 174.900 -0.359 0.000 0.981 42 G CA 0.644 45.517 45.100 -0.378 0.000 0.670 42 G HN 0.808 nan 8.290 nan 0.000 0.528 43 E N -0.092 119.911 120.200 -0.327 0.000 2.265 43 E HA -0.099 4.254 4.350 0.005 0.000 0.196 43 E C 1.724 178.138 176.600 -0.309 0.000 0.996 43 E CA 1.027 57.269 56.400 -0.264 0.000 0.832 43 E CB -0.129 29.446 29.700 -0.209 0.000 0.756 43 E HN 0.365 nan 8.360 nan 0.000 0.491 44 K N 0.047 120.155 120.400 -0.486 0.000 2.426 44 K HA 0.096 4.419 4.320 0.005 0.000 0.193 44 K C 1.250 177.554 176.600 -0.492 0.000 1.028 44 K CA 0.758 56.718 56.287 -0.546 0.000 1.047 44 K CB 0.821 32.833 32.500 -0.814 0.000 0.821 44 K HN 0.397 nan 8.250 nan 0.000 0.513 45 G N 1.491 110.037 108.800 -0.423 0.000 2.163 45 G HA2 -0.216 3.747 3.960 0.005 0.000 0.213 45 G HA3 -0.216 3.747 3.960 0.005 0.000 0.213 45 G C -0.057 174.803 174.900 -0.067 0.000 0.991 45 G CA 0.103 45.098 45.100 -0.174 0.000 0.653 45 G HN 0.323 nan 8.290 nan 0.000 0.518 46 F N -2.387 117.415 119.950 -0.246 0.000 2.713 46 F HA 0.857 5.387 4.527 0.005 0.000 0.311 46 F C 0.413 175.810 175.800 -0.672 0.000 1.141 46 F CA -0.598 57.170 58.000 -0.387 0.000 0.939 46 F CB 0.972 39.804 39.000 -0.280 0.000 1.325 46 F HN 1.271 nan 8.300 nan 0.000 0.453 47 G N 0.034 108.305 108.800 -0.883 0.000 2.368 47 G HA2 0.134 4.097 3.960 0.005 0.000 0.269 47 G HA3 0.134 4.097 3.960 0.005 0.000 0.269 47 G C -1.350 173.067 174.900 -0.805 0.000 1.291 47 G CA -0.442 43.981 45.100 -1.127 0.000 0.903 47 G HN 0.673 nan 8.290 nan 0.000 0.483 48 Y N 0.865 120.959 120.300 -0.343 0.000 2.519 48 Y HA 0.269 4.821 4.550 0.004 0.000 0.287 48 Y C 1.925 177.806 175.900 -0.032 0.000 1.128 48 Y CA 0.649 58.693 58.100 -0.094 0.000 1.282 48 Y CB 0.061 38.473 38.460 -0.080 0.000 1.027 48 Y HN 0.389 nan 8.280 nan 0.000 0.551 49 K N 0.532 120.953 120.400 0.036 0.000 2.472 49 K HA 0.183 4.506 4.320 0.005 0.000 0.280 49 K C 1.184 177.838 176.600 0.091 0.000 1.028 49 K CA 1.083 57.398 56.287 0.047 0.000 1.045 49 K CB -0.153 32.339 32.500 -0.014 0.000 0.902 49 K HN 0.525 nan 8.250 nan 0.000 0.478 50 G N 2.327 111.196 108.800 0.115 0.000 2.199 50 G HA2 -0.319 3.644 3.960 0.005 0.000 0.254 50 G HA3 -0.319 3.644 3.960 0.005 0.000 0.254 50 G C 0.111 175.109 174.900 0.164 0.000 0.982 50 G CA 0.472 45.643 45.100 0.118 0.000 0.632 50 G HN 0.855 nan 8.290 nan 0.000 0.529 51 S N -0.321 115.523 115.700 0.241 0.000 2.671 51 S HA 0.818 5.291 4.470 0.005 0.000 0.272 51 S C 0.278 175.029 174.600 0.251 0.000 1.174 51 S CA 0.716 59.115 58.200 0.331 0.000 1.004 51 S CB 1.816 65.284 63.200 0.446 0.000 1.077 51 S HN 1.694 nan 8.310 nan 0.000 0.553 52 T N -2.209 112.501 114.554 0.260 0.000 2.916 52 T HA 0.661 5.014 4.350 0.005 0.000 0.292 52 T C -1.030 173.755 174.700 0.140 0.000 1.064 52 T CA -0.795 61.442 62.100 0.228 0.000 1.011 52 T CB 0.560 69.560 68.868 0.220 0.000 1.152 52 T HN 0.396 nan 8.240 nan 0.000 0.510 53 F N 3.188 123.190 119.950 0.087 0.000 2.404 53 F HA 0.273 4.802 4.527 0.003 0.000 0.359 53 F C 1.942 177.751 175.800 0.015 0.000 1.134 53 F CA -0.537 57.461 58.000 -0.004 0.000 1.160 53 F CB 0.513 39.500 39.000 -0.022 0.000 1.186 53 F HN 0.790 nan 8.300 nan 0.000 0.526 54 H N 2.274 121.398 119.070 0.090 0.000 2.595 54 H HA 0.234 4.793 4.556 0.004 0.000 0.265 54 H C 0.294 175.662 175.328 0.067 0.000 0.953 54 H CA -0.028 56.067 56.048 0.079 0.000 1.197 54 H CB 0.495 30.287 29.762 0.050 0.000 1.438 54 H HN 0.505 nan 8.280 nan 0.000 0.531 55 R N 1.093 121.333 120.500 -0.433 0.000 2.518 55 R HA 0.471 4.814 4.340 0.005 0.000 0.296 55 R C -2.210 173.998 176.300 -0.153 0.000 1.080 55 R CA -0.438 55.507 56.100 -0.258 0.000 0.922 55 R CB 1.914 32.000 30.300 -0.357 0.000 1.184 55 R HN 0.022 nan 8.270 nan 0.000 0.445 56 V N 6.627 126.516 119.914 -0.042 0.000 2.569 56 V HA 0.490 4.613 4.120 0.005 0.000 0.301 56 V C -0.428 175.673 176.094 0.012 0.000 1.044 56 V CA -0.624 61.667 62.300 -0.015 0.000 0.874 56 V CB 2.002 33.839 31.823 0.023 0.000 1.002 56 V HN 0.676 nan 8.190 nan 0.000 0.424 57 I N 6.431 127.011 120.570 0.017 0.000 2.411 57 I HA 0.399 4.572 4.170 0.005 0.000 0.284 57 I C -2.562 173.626 176.117 0.118 0.000 1.012 57 I CA -2.094 59.266 61.300 0.100 0.000 1.119 57 I CB 2.536 40.672 38.000 0.228 0.000 1.261 57 I HN 0.390 nan 8.210 nan 0.000 0.448 58 P HA 0.042 nan 4.420 nan 0.000 0.266 58 P C 0.184 177.553 177.300 0.115 0.000 1.195 58 P CA 0.436 63.578 63.100 0.069 0.000 0.768 58 P CB 0.555 32.279 31.700 0.040 0.000 0.838 59 S N -0.323 115.444 115.700 0.110 0.000 3.561 59 S HA -0.211 4.262 4.470 0.005 0.000 0.318 59 S C 0.166 174.927 174.600 0.268 0.000 1.181 59 S CA 1.057 59.342 58.200 0.140 0.000 0.916 59 S CB -1.743 61.513 63.200 0.092 0.000 0.966 59 S HN 0.600 nan 8.310 nan 0.000 0.550 60 F N -0.271 119.726 119.950 0.078 0.000 1.855 60 F HA 0.692 5.221 4.527 0.005 0.000 0.228 60 F C -0.215 175.646 175.800 0.102 0.000 1.236 60 F CA 0.956 59.026 58.000 0.117 0.000 1.308 60 F CB 0.050 39.118 39.000 0.114 0.000 1.877 60 F HN 0.276 nan 8.300 nan 0.000 0.272 61 M N 0.137 119.648 119.600 -0.148 0.000 2.790 61 M HA 0.524 5.008 4.480 0.005 0.000 0.272 61 M C -2.056 174.154 176.300 -0.150 0.000 1.168 61 M CA -0.988 54.176 55.300 -0.227 0.000 0.829 61 M CB 1.861 34.187 32.600 -0.458 0.000 1.675 61 M HN 0.010 nan 8.290 nan 0.000 0.505 62 C N 1.388 120.682 119.300 -0.011 0.000 2.319 62 C HA 0.803 5.266 4.460 0.005 0.000 0.323 62 C C -0.567 174.523 174.990 0.166 0.000 1.277 62 C CA -0.380 58.688 59.018 0.083 0.000 1.517 62 C CB 0.994 28.782 27.740 0.079 0.000 2.206 62 C HN 0.871 nan 8.230 nan 0.000 0.486 63 Q N 1.965 121.767 119.800 0.002 0.000 2.312 63 Q HA 0.778 5.121 4.340 0.005 0.000 0.263 63 Q C -0.578 175.088 176.000 -0.556 0.000 0.995 63 Q CA -0.134 55.512 55.803 -0.261 0.000 0.853 63 Q CB 1.743 30.282 28.738 -0.332 0.000 1.300 63 Q HN 0.953 nan 8.270 nan 0.000 0.448 64 A N 1.339 123.588 122.820 -0.953 0.000 2.535 64 A HA 0.840 5.163 4.320 0.005 0.000 0.296 64 A C 0.215 177.377 177.584 -0.703 0.000 1.248 64 A CA -0.034 51.380 52.037 -1.038 0.000 0.686 64 A CB 0.908 18.712 19.000 -1.994 0.000 1.315 64 A HN 1.203 nan 8.150 nan 0.000 0.460 65 G N -0.654 107.978 108.800 -0.281 0.000 2.195 65 G HA2 -0.141 3.822 3.960 0.005 0.000 0.224 65 G HA3 -0.141 3.822 3.960 0.005 0.000 0.224 65 G C -0.109 174.967 174.900 0.293 0.000 0.990 65 G CA 0.594 45.850 45.100 0.261 0.000 0.639 65 G HN 1.090 nan 8.290 nan 0.000 0.514 66 D N 1.125 121.562 120.400 0.061 0.000 2.517 66 D HA 0.418 5.062 4.640 0.005 0.000 0.220 66 D C 1.470 177.635 176.300 -0.224 0.000 1.158 66 D CA -0.871 53.021 54.000 -0.180 0.000 0.992 66 D CB -0.786 39.813 40.800 -0.335 0.000 1.058 66 D HN 0.364 nan 8.370 nan 0.000 0.516 67 F N 0.797 120.709 119.950 -0.064 0.000 2.797 67 F HA 0.142 4.672 4.527 0.004 0.000 0.302 67 F C 1.741 177.341 175.800 -0.334 0.000 1.130 67 F CA 0.348 58.283 58.000 -0.109 0.000 1.387 67 F CB -0.604 38.456 39.000 0.099 0.000 1.107 67 F HN 0.149 nan 8.300 nan 0.000 0.577 68 T N -3.160 111.054 114.554 -0.566 0.000 3.021 68 T HA 0.140 4.493 4.350 0.005 0.000 0.245 68 T C 1.328 175.777 174.700 -0.417 0.000 1.028 68 T CA 0.585 62.453 62.100 -0.388 0.000 1.139 68 T CB -0.280 68.376 68.868 -0.354 0.000 0.884 68 T HN 0.194 nan 8.240 nan 0.000 0.457 69 N N 0.297 118.716 118.700 -0.468 0.000 2.210 69 N HA 0.169 4.912 4.740 0.005 0.000 0.203 69 N C -0.408 174.998 175.510 -0.174 0.000 1.175 69 N CA 0.219 53.115 53.050 -0.256 0.000 0.894 69 N CB 0.026 38.402 38.487 -0.185 0.000 1.041 69 N HN 0.635 nan 8.380 nan 0.000 0.506 70 H N -0.246 118.754 119.070 -0.118 0.000 2.861 70 H HA -0.166 4.393 4.556 0.005 0.000 0.289 70 H C 0.086 175.305 175.328 -0.183 0.000 1.176 70 H CA 1.170 57.159 56.048 -0.099 0.000 1.146 70 H CB -1.843 27.916 29.762 -0.004 0.000 1.330 70 H HN 0.452 nan 8.280 nan 0.000 0.379 71 N N -2.106 116.412 118.700 -0.303 0.000 1.986 71 N HA 0.210 4.953 4.740 0.005 0.000 0.227 71 N C 1.341 176.592 175.510 -0.432 0.000 1.387 71 N CA 0.655 53.535 53.050 -0.282 0.000 0.810 71 N CB 0.754 39.196 38.487 -0.075 0.000 1.140 71 N HN 0.449 nan 8.380 nan 0.000 0.504 72 G N -0.076 108.301 108.800 -0.704 0.000 2.213 72 G HA2 -0.317 3.646 3.960 0.005 0.000 0.226 72 G HA3 -0.317 3.646 3.960 0.005 0.000 0.226 72 G C 0.941 175.756 174.900 -0.142 0.000 0.992 72 G CA 0.733 45.644 45.100 -0.315 0.000 0.632 72 G HN 0.750 nan 8.290 nan 0.000 0.511 73 T N -1.381 113.077 114.554 -0.160 0.000 3.065 73 T HA 0.552 4.905 4.350 0.005 0.000 0.252 73 T C 1.430 176.052 174.700 -0.130 0.000 1.099 73 T CA 1.362 63.399 62.100 -0.106 0.000 1.063 73 T CB 0.797 69.616 68.868 -0.083 0.000 0.948 73 T HN 1.367 nan 8.240 nan 0.000 0.506 74 G N -0.214 108.470 108.800 -0.193 0.000 3.122 74 G HA2 0.646 4.609 3.960 0.005 0.000 0.180 74 G HA3 0.646 4.609 3.960 0.005 0.000 0.180 74 G C 0.226 174.954 174.900 -0.286 0.000 1.279 74 G CA -0.430 44.527 45.100 -0.238 0.000 0.987 74 G HN 1.086 nan 8.290 nan 0.000 0.589 75 G N -1.124 107.393 108.800 -0.471 0.000 2.746 75 G HA2 0.421 4.384 3.960 0.005 0.000 0.685 75 G HA3 0.421 4.384 3.960 0.005 0.000 0.685 75 G C -0.532 174.119 174.900 -0.415 0.000 1.350 75 G CA 0.231 44.941 45.100 -0.650 0.000 0.837 75 G HN 1.490 nan 8.290 nan 0.000 0.564 76 K N -1.669 118.529 120.400 -0.337 0.000 2.597 76 K HA 0.777 5.100 4.320 0.005 0.000 0.282 76 K C -0.040 176.662 176.600 0.169 0.000 0.975 76 K CA -0.326 55.922 56.287 -0.064 0.000 0.867 76 K CB 1.338 33.743 32.500 -0.159 0.000 1.465 76 K HN 1.689 nan 8.250 nan 0.000 0.417 77 S N 0.283 116.105 115.700 0.203 0.000 2.730 77 S HA 0.319 4.792 4.470 0.005 0.000 0.284 77 S C 1.454 176.116 174.600 0.103 0.000 1.153 77 S CA -0.677 57.640 58.200 0.197 0.000 0.995 77 S CB 0.346 63.730 63.200 0.307 0.000 1.058 77 S HN 0.817 nan 8.310 nan 0.000 0.552 78 I N -1.878 118.568 120.570 -0.207 0.000 2.756 78 I HA 0.006 4.179 4.170 0.005 0.000 0.262 78 I C 1.066 177.008 176.117 -0.293 0.000 1.225 78 I CA 0.945 62.078 61.300 -0.278 0.000 1.472 78 I CB -0.538 37.120 38.000 -0.570 0.000 1.094 78 I HN 0.598 nan 8.210 nan 0.000 0.454 79 Y N 2.240 122.526 120.300 -0.023 0.000 2.503 79 Y HA 0.546 5.099 4.550 0.005 0.000 0.278 79 Y C 1.463 177.384 175.900 0.035 0.000 1.111 79 Y CA 0.008 58.091 58.100 -0.028 0.000 1.270 79 Y CB -0.191 38.209 38.460 -0.101 0.000 1.063 79 Y HN 0.370 nan 8.280 nan 0.000 0.548 80 G N -1.008 107.902 108.800 0.182 0.000 2.352 80 G HA2 0.072 4.035 3.960 0.005 0.000 0.283 80 G HA3 0.072 4.035 3.960 0.005 0.000 0.283 80 G C 0.452 175.428 174.900 0.126 0.000 1.308 80 G CA -0.205 44.973 45.100 0.131 0.000 0.892 80 G HN 0.074 nan 8.290 nan 0.000 0.504 81 S N -0.880 114.868 115.700 0.081 0.000 2.383 81 S HA 0.164 4.637 4.470 0.005 0.000 0.227 81 S C 1.057 175.723 174.600 0.110 0.000 1.026 81 S CA 1.443 59.674 58.200 0.052 0.000 0.981 81 S CB -0.008 63.197 63.200 0.009 0.000 0.818 81 S HN 0.694 nan 8.310 nan 0.000 0.472 82 R N -0.153 120.441 120.500 0.157 0.000 2.740 82 R HA 0.645 4.988 4.340 0.005 0.000 0.273 82 R C -1.578 174.900 176.300 0.296 0.000 0.998 82 R CA -0.824 55.381 56.100 0.175 0.000 0.900 82 R CB 1.835 32.173 30.300 0.062 0.000 1.223 82 R HN 0.410 nan 8.270 nan 0.000 0.466 83 F N -1.046 118.956 119.950 0.086 0.000 2.613 83 F HA 0.741 5.271 4.527 0.005 0.000 0.314 83 F C -2.899 172.913 175.800 0.019 0.000 1.075 83 F CA -3.314 54.720 58.000 0.057 0.000 0.945 83 F CB 0.829 39.895 39.000 0.110 0.000 1.310 83 F HN 0.250 nan 8.300 nan 0.000 0.467 84 P HA 0.078 nan 4.420 nan 0.000 0.270 84 P C -0.950 176.243 177.300 -0.178 0.000 1.223 84 P CA -0.064 62.992 63.100 -0.074 0.000 0.785 84 P CB 0.499 32.192 31.700 -0.012 0.000 0.923 85 D N 1.514 121.806 120.400 -0.181 0.000 2.412 85 D HA -0.053 4.590 4.640 0.005 0.000 0.257 85 D C 1.161 177.293 176.300 -0.281 0.000 1.217 85 D CA 0.457 54.293 54.000 -0.273 0.000 0.897 85 D CB 0.468 41.083 40.800 -0.308 0.000 1.132 85 D HN 0.506 nan 8.370 nan 0.000 0.493 86 E N 2.555 122.625 120.200 -0.217 0.000 2.028 86 E HA -0.191 4.162 4.350 0.005 0.000 0.191 86 E C 0.078 176.546 176.600 -0.219 0.000 0.988 86 E CA 0.947 57.266 56.400 -0.135 0.000 0.799 86 E CB 0.331 30.015 29.700 -0.026 0.000 0.755 86 E HN 0.656 nan 8.360 nan 0.000 0.447 87 N N -2.948 115.541 118.700 -0.351 0.000 3.227 87 N HA 0.093 4.836 4.740 0.005 0.000 0.241 87 N C -1.376 173.827 175.510 -0.513 0.000 1.480 87 N CA -0.658 52.163 53.050 -0.382 0.000 0.886 87 N CB -0.030 38.381 38.487 -0.126 0.000 1.406 87 N HN -0.081 nan 8.380 nan 0.000 0.514 88 F N -0.466 119.511 119.950 0.045 0.000 2.908 88 F HA 0.421 4.951 4.527 0.005 0.000 0.328 88 F C 1.427 177.249 175.800 0.037 0.000 1.211 88 F CA -0.555 57.476 58.000 0.053 0.000 1.291 88 F CB 0.238 39.276 39.000 0.064 0.000 0.962 88 F HN 0.562 nan 8.300 nan 0.000 0.505 89 T N 0.169 114.796 114.554 0.123 0.000 2.737 89 T HA -0.027 4.326 4.350 0.005 0.000 0.265 89 T C 1.067 175.804 174.700 0.062 0.000 1.038 89 T CA 0.968 63.117 62.100 0.082 0.000 1.144 89 T CB -0.100 68.793 68.868 0.041 0.000 0.866 89 T HN 0.037 nan 8.240 nan 0.000 0.434 90 L N 1.908 123.155 121.223 0.040 0.000 2.397 90 L HA 0.250 4.593 4.340 0.005 0.000 0.271 90 L C 0.349 177.204 176.870 -0.025 0.000 1.148 90 L CA -0.357 54.477 54.840 -0.009 0.000 0.825 90 L CB 0.528 42.563 42.059 -0.041 0.000 1.117 90 L HN -0.013 nan 8.230 nan 0.000 0.456 91 K N 0.965 121.335 120.400 -0.051 0.000 2.238 91 K HA 0.363 4.686 4.320 0.005 0.000 0.239 91 K C -0.709 175.813 176.600 -0.130 0.000 0.987 91 K CA -0.920 55.348 56.287 -0.032 0.000 0.857 91 K CB 1.014 33.535 32.500 0.035 0.000 1.154 91 K HN 0.376 nan 8.250 nan 0.000 0.439 92 H N 0.732 119.794 119.070 -0.012 0.000 2.923 92 H HA 0.048 4.607 4.556 0.005 0.000 0.251 92 H C 1.285 176.589 175.328 -0.039 0.000 1.741 92 H CA -0.208 55.814 56.048 -0.043 0.000 1.387 92 H CB -0.326 29.395 29.762 -0.068 0.000 1.740 92 H HN 0.326 nan 8.280 nan 0.000 0.544 93 V N -0.164 119.759 119.914 0.014 0.000 3.129 93 V HA 0.372 4.495 4.120 0.005 0.000 0.259 93 V C 1.128 177.231 176.094 0.015 0.000 1.116 93 V CA 1.001 63.305 62.300 0.008 0.000 1.127 93 V CB -0.304 31.500 31.823 -0.032 0.000 0.742 93 V HN 0.699 nan 8.190 nan 0.000 0.474 94 G N -0.760 108.051 108.800 0.018 0.000 2.317 94 G HA2 0.384 4.347 3.960 0.005 0.000 0.293 94 G HA3 0.384 4.347 3.960 0.005 0.000 0.293 94 G C -3.522 171.394 174.900 0.026 0.000 1.287 94 G CA -0.565 44.551 45.100 0.026 0.000 0.850 94 G HN 0.097 nan 8.290 nan 0.000 0.515 95 P HA 0.361 nan 4.420 nan 0.000 0.266 95 P C 1.001 178.308 177.300 0.011 0.000 1.195 95 P CA 2.048 65.165 63.100 0.029 0.000 0.768 95 P CB 0.947 32.663 31.700 0.026 0.000 0.838 96 G N 0.888 109.691 108.800 0.005 0.000 2.213 96 G HA2 -0.217 3.747 3.960 0.005 0.000 0.236 96 G HA3 -0.217 3.747 3.960 0.005 0.000 0.236 96 G C 0.098 174.978 174.900 -0.033 0.000 0.991 96 G CA -0.219 44.880 45.100 -0.001 0.000 0.629 96 G HN 0.543 nan 8.290 nan 0.000 0.517 97 V N 1.712 121.587 119.914 -0.065 0.000 2.599 97 V HA 0.411 4.535 4.120 0.005 0.000 0.300 97 V C 0.693 176.616 176.094 -0.285 0.000 1.034 97 V CA 0.357 62.563 62.300 -0.157 0.000 1.115 97 V CB 1.408 33.137 31.823 -0.156 0.000 0.934 97 V HN 0.523 nan 8.190 nan 0.000 0.485 98 L N 5.925 126.889 121.223 -0.431 0.000 2.282 98 L HA 0.719 5.063 4.340 0.005 0.000 0.288 98 L C -0.092 176.263 176.870 -0.858 0.000 1.033 98 L CA 0.903 55.341 54.840 -0.671 0.000 0.807 98 L CB 1.547 43.066 42.059 -0.900 0.000 1.209 98 L HN 0.712 nan 8.230 nan 0.000 0.423 99 S N 4.981 120.225 115.700 -0.760 0.000 2.579 99 S HA 0.688 5.161 4.470 0.005 0.000 0.272 99 S C -0.890 173.779 174.600 0.114 0.000 1.141 99 S CA -0.855 57.095 58.200 -0.416 0.000 0.843 99 S CB 1.142 63.948 63.200 -0.656 0.000 1.122 99 S HN 0.553 nan 8.310 nan 0.000 0.468 100 M N 3.261 123.182 119.600 0.536 0.000 2.162 100 M HA 0.404 4.887 4.480 0.005 0.000 0.356 100 M C 0.563 177.328 176.300 0.774 0.000 1.303 100 M CA -0.314 55.340 55.300 0.589 0.000 1.116 100 M CB 0.297 33.101 32.600 0.340 0.000 1.632 100 M HN 0.804 nan 8.290 nan 0.000 0.469 101 A N 5.339 128.574 122.820 0.692 0.000 2.366 101 A HA 0.596 4.919 4.320 0.005 0.000 0.249 101 A C 0.292 178.102 177.584 0.377 0.000 1.084 101 A CA -0.370 51.987 52.037 0.532 0.000 0.794 101 A CB 0.434 19.621 19.000 0.313 0.000 1.034 101 A HN 1.025 nan 8.150 nan 0.000 0.491 102 N N -1.598 117.283 118.700 0.302 0.000 3.364 102 N HA 0.550 5.293 4.740 0.005 0.000 0.294 102 N C -0.739 174.829 175.510 0.096 0.000 1.562 102 N CA -0.244 52.886 53.050 0.133 0.000 0.862 102 N CB 1.483 39.990 38.487 0.033 0.000 1.691 102 N HN 0.694 nan 8.380 nan 0.000 0.572 103 A N -0.432 122.412 122.820 0.040 0.000 2.855 103 A HA 0.698 5.021 4.320 0.005 0.000 0.301 103 A C 0.639 178.230 177.584 0.013 0.000 1.076 103 A CA 0.228 52.285 52.037 0.032 0.000 1.004 103 A CB -0.804 18.209 19.000 0.022 0.000 1.152 103 A HN 1.411 nan 8.150 nan 0.000 0.531 104 G N -0.110 108.687 108.800 -0.005 0.000 2.434 104 G HA2 0.089 4.052 3.960 0.005 0.000 0.671 104 G HA3 0.089 4.052 3.960 0.005 0.000 0.671 104 G C -3.375 171.510 174.900 -0.024 0.000 1.280 104 G CA -0.819 44.272 45.100 -0.017 0.000 0.975 104 G HN 0.140 nan 8.290 nan 0.000 0.510 105 P HA 0.189 nan 4.420 nan 0.000 0.264 105 P C 0.185 177.488 177.300 0.005 0.000 1.183 105 P CA 0.619 63.735 63.100 0.026 0.000 0.763 105 P CB 0.144 31.870 31.700 0.042 0.000 0.807 106 N N 0.469 119.163 118.700 -0.010 0.000 2.738 106 N HA -0.135 4.608 4.740 0.005 0.000 0.249 106 N C -0.128 175.339 175.510 -0.071 0.000 1.047 106 N CA 1.541 54.558 53.050 -0.055 0.000 0.707 106 N CB -1.936 36.538 38.487 -0.022 0.000 0.937 106 N HN 0.596 nan 8.380 nan 0.000 0.545 107 T N -4.059 110.440 114.554 -0.093 0.000 3.442 107 T HA 0.139 4.493 4.350 0.005 0.000 0.295 107 T C 0.167 174.802 174.700 -0.110 0.000 1.007 107 T CA -0.621 61.436 62.100 -0.072 0.000 0.962 107 T CB 0.358 69.210 68.868 -0.027 0.000 1.187 107 T HN 0.055 nan 8.240 nan 0.000 0.490 108 N N 1.406 119.936 118.700 -0.284 0.000 2.458 108 N HA 0.342 5.085 4.740 0.005 0.000 0.258 108 N C 0.804 176.221 175.510 -0.155 0.000 1.219 108 N CA 0.660 53.485 53.050 -0.375 0.000 0.902 108 N CB 1.555 39.424 38.487 -1.030 0.000 1.076 108 N HN 0.583 nan 8.380 nan 0.000 0.455 109 G N 0.346 109.200 108.800 0.089 0.000 2.665 109 G HA2 0.051 4.014 3.960 0.005 0.000 0.204 109 G HA3 0.051 4.014 3.960 0.005 0.000 0.204 109 G C 0.549 175.659 174.900 0.349 0.000 1.883 109 G CA 0.055 45.287 45.100 0.221 0.000 0.734 109 G HN 0.542 nan 8.290 nan 0.000 0.811 110 S N -0.753 115.127 115.700 0.300 0.000 2.687 110 S HA 0.302 4.776 4.470 0.005 0.000 0.247 110 S C 0.474 175.449 174.600 0.625 0.000 1.050 110 S CA -0.206 58.288 58.200 0.489 0.000 1.063 110 S CB 0.323 63.828 63.200 0.510 0.000 1.039 110 S HN 0.378 nan 8.310 nan 0.000 0.580 111 Q N 1.339 121.383 119.800 0.406 0.000 2.314 111 Q HA 0.566 4.909 4.340 0.005 0.000 0.258 111 Q C -0.824 175.479 176.000 0.505 0.000 0.954 111 Q CA -0.233 55.786 55.803 0.360 0.000 0.890 111 Q CB 0.732 29.595 28.738 0.208 0.000 1.210 111 Q HN 0.663 nan 8.270 nan 0.000 0.410 112 F N 0.078 120.215 119.950 0.312 0.000 2.664 112 F HA 0.800 5.331 4.527 0.007 0.000 0.317 112 F C -1.357 174.635 175.800 0.321 0.000 1.108 112 F CA -1.616 56.603 58.000 0.365 0.000 0.957 112 F CB 1.167 40.424 39.000 0.428 0.000 1.365 112 F HN 0.408 nan 8.300 nan 0.000 0.475 113 F N -0.006 120.054 119.950 0.184 0.000 2.613 113 F HA 0.833 5.363 4.527 0.005 0.000 0.310 113 F C -1.875 173.989 175.800 0.106 0.000 1.085 113 F CA -2.045 55.954 58.000 -0.002 0.000 0.945 113 F CB 1.377 40.290 39.000 -0.145 0.000 1.298 113 F HN 0.485 nan 8.300 nan 0.000 0.455 114 I N 2.755 123.425 120.570 0.167 0.000 2.362 114 I HA 0.367 4.540 4.170 0.005 0.000 0.289 114 I C -0.545 175.615 176.117 0.071 0.000 0.994 114 I CA -0.669 60.662 61.300 0.052 0.000 1.158 114 I CB 1.385 39.465 38.000 0.133 0.000 1.315 114 I HN 0.714 nan 8.210 nan 0.000 0.451 115 C N 3.431 122.749 119.300 0.029 0.000 2.605 115 C HA 0.238 4.701 4.460 0.005 0.000 0.404 115 C C 1.778 176.808 174.990 0.067 0.000 1.284 115 C CA -0.251 58.824 59.018 0.095 0.000 2.199 115 C CB 0.440 28.247 27.740 0.113 0.000 2.647 115 C HN 0.888 nan 8.230 nan 0.000 0.604 116 T N -1.523 113.087 114.554 0.092 0.000 3.044 116 T HA 0.360 4.713 4.350 0.005 0.000 0.260 116 T C 0.041 174.797 174.700 0.094 0.000 1.019 116 T CA 0.063 62.206 62.100 0.072 0.000 0.921 116 T CB -0.366 68.533 68.868 0.052 0.000 1.053 116 T HN 0.750 nan 8.240 nan 0.000 0.533 117 I N -3.083 117.568 120.570 0.136 0.000 3.279 117 I HA 0.609 4.783 4.170 0.005 0.000 0.315 117 I C -0.841 175.351 176.117 0.125 0.000 1.187 117 I CA -1.870 59.511 61.300 0.135 0.000 0.953 117 I CB 1.991 40.102 38.000 0.185 0.000 1.279 117 I HN -0.243 nan 8.210 nan 0.000 0.465 118 K N 1.753 122.218 120.400 0.109 0.000 2.412 118 K HA 0.218 4.541 4.320 0.005 0.000 0.284 118 K C -0.161 176.482 176.600 0.071 0.000 1.046 118 K CA 0.283 56.623 56.287 0.089 0.000 0.999 118 K CB 0.354 32.905 32.500 0.085 0.000 0.941 118 K HN 0.823 nan 8.250 nan 0.000 0.474 119 T N 1.297 115.809 114.554 -0.069 0.000 3.326 119 T HA 0.070 4.423 4.350 0.005 0.000 0.274 119 T C 0.519 174.863 174.700 -0.593 0.000 1.608 119 T CA -0.722 61.018 62.100 -0.600 0.000 1.433 119 T CB 0.245 68.687 68.868 -0.710 0.000 1.034 119 T HN 0.681 nan 8.240 nan 0.000 0.694 120 D N 1.342 121.659 120.400 -0.137 0.000 2.263 120 D HA -0.188 4.455 4.640 0.005 0.000 0.208 120 D C 1.483 177.783 176.300 -0.001 0.000 0.971 120 D CA 0.675 54.675 54.000 0.001 0.000 0.867 120 D CB -0.612 40.252 40.800 0.107 0.000 0.929 120 D HN 0.842 nan 8.370 nan 0.000 0.492 121 W N 0.794 122.078 121.300 -0.027 0.000 2.611 121 W HA 0.168 4.830 4.660 0.004 0.000 0.251 121 W C 1.220 177.710 176.519 -0.049 0.000 1.265 121 W CA -0.041 57.278 57.345 -0.043 0.000 1.295 121 W CB -0.584 28.836 29.460 -0.066 0.000 1.129 121 W HN -0.084 nan 8.180 nan 0.000 0.630 122 L N 0.957 121.836 121.223 -0.574 0.000 2.567 122 L HA 0.099 4.442 4.340 0.005 0.000 0.225 122 L C 0.346 177.128 176.870 -0.147 0.000 1.119 122 L CA -0.085 54.486 54.840 -0.448 0.000 0.871 122 L CB -0.780 40.715 42.059 -0.939 0.000 1.036 122 L HN -0.237 nan 8.230 nan 0.000 0.459 123 D N 1.342 121.730 120.400 -0.020 0.000 2.493 123 D HA 0.193 4.836 4.640 0.005 0.000 0.240 123 D C 1.306 177.569 176.300 -0.062 0.000 1.142 123 D CA 1.388 55.474 54.000 0.144 0.000 0.872 123 D CB 0.982 41.853 40.800 0.120 0.000 1.173 123 D HN 0.285 nan 8.370 nan 0.000 0.467 124 G N 2.361 111.018 108.800 -0.238 0.000 2.184 124 G HA2 -0.375 3.588 3.960 0.005 0.000 0.264 124 G HA3 -0.375 3.588 3.960 0.005 0.000 0.264 124 G C 1.052 175.194 174.900 -1.263 0.000 0.975 124 G CA 0.641 45.198 45.100 -0.906 0.000 0.642 124 G HN 0.542 nan 8.290 nan 0.000 0.536 125 K N -0.958 119.107 120.400 -0.559 0.000 2.424 125 K HA 0.185 4.508 4.320 0.005 0.000 0.198 125 K C 0.303 176.816 176.600 -0.144 0.000 1.190 125 K CA -0.003 56.096 56.287 -0.313 0.000 0.935 125 K CB 0.620 33.063 32.500 -0.095 0.000 1.087 125 K HN 0.507 nan 8.250 nan 0.000 0.524 126 H N 0.614 119.873 119.070 0.315 0.000 2.538 126 H HA 0.236 4.795 4.556 0.005 0.000 0.353 126 H C -0.852 174.840 175.328 0.607 0.000 1.109 126 H CA -0.751 55.600 56.048 0.505 0.000 1.192 126 H CB 2.344 32.449 29.762 0.572 0.000 1.555 126 H HN -0.232 nan 8.280 nan 0.000 0.518 127 V N 4.471 124.700 119.914 0.526 0.000 2.415 127 V HA -0.005 4.118 4.120 0.005 0.000 0.267 127 V C 0.592 176.871 176.094 0.307 0.000 1.042 127 V CA -0.345 62.148 62.300 0.323 0.000 1.000 127 V CB 0.568 32.449 31.823 0.096 0.000 1.015 127 V HN 0.415 nan 8.190 nan 0.000 0.478 128 V N 7.144 127.140 119.914 0.137 0.000 2.555 128 V HA 0.222 4.345 4.120 0.005 0.000 0.286 128 V C 0.522 176.670 176.094 0.090 0.000 1.044 128 V CA 0.191 62.454 62.300 -0.061 0.000 1.026 128 V CB 0.719 32.363 31.823 -0.298 0.000 0.981 128 V HN 0.934 nan 8.190 nan 0.000 0.480 129 F N 1.626 121.497 119.950 -0.131 0.000 2.880 129 F HA 0.805 5.334 4.527 0.004 0.000 0.328 129 F C 0.404 176.128 175.800 -0.125 0.000 1.146 129 F CA 0.005 57.946 58.000 -0.098 0.000 1.135 129 F CB 0.173 39.135 39.000 -0.064 0.000 1.151 129 F HN 0.665 nan 8.300 nan 0.000 0.523 130 G N 0.384 108.898 108.800 -0.477 0.000 2.325 130 G HA2 0.455 4.418 3.960 0.005 0.000 0.295 130 G HA3 0.455 4.418 3.960 0.005 0.000 0.295 130 G C -2.091 172.663 174.900 -0.243 0.000 1.274 130 G CA -0.203 44.696 45.100 -0.334 0.000 0.857 130 G HN 0.839 nan 8.290 nan 0.000 0.499 131 H N -2.221 116.662 119.070 -0.311 0.000 2.967 131 H HA 0.582 5.141 4.556 0.005 0.000 0.318 131 H C -1.479 173.751 175.328 -0.163 0.000 1.375 131 H CA -0.653 55.256 56.048 -0.233 0.000 1.132 131 H CB 0.993 30.656 29.762 -0.165 0.000 1.848 131 H HN 0.653 nan 8.280 nan 0.000 0.524 132 V N 2.718 122.570 119.914 -0.102 0.000 2.470 132 V HA -0.009 4.114 4.120 0.005 0.000 0.276 132 V C 1.522 177.565 176.094 -0.085 0.000 1.040 132 V CA -0.249 61.991 62.300 -0.101 0.000 1.008 132 V CB 0.314 32.125 31.823 -0.021 0.000 0.990 132 V HN 0.597 nan 8.190 nan 0.000 0.477 133 I N 2.771 123.255 120.570 -0.143 0.000 2.585 133 I HA 0.195 4.368 4.170 0.005 0.000 0.254 133 I C 0.997 177.102 176.117 -0.020 0.000 1.129 133 I CA 1.091 62.338 61.300 -0.088 0.000 1.455 133 I CB 0.029 37.961 38.000 -0.114 0.000 1.111 133 I HN 0.744 nan 8.210 nan 0.000 0.433 134 E N -0.810 119.381 120.200 -0.016 0.000 2.363 134 E HA 0.429 4.782 4.350 0.005 0.000 0.281 134 E C -0.254 176.351 176.600 0.008 0.000 0.953 134 E CA 0.261 56.661 56.400 0.001 0.000 0.778 134 E CB 1.906 31.607 29.700 0.002 0.000 1.220 134 E HN 0.196 nan 8.360 nan 0.000 0.431 135 G N 3.842 112.647 108.800 0.008 0.000 2.135 135 G HA2 -0.198 3.765 3.960 0.005 0.000 0.183 135 G HA3 -0.198 3.765 3.960 0.005 0.000 0.183 135 G C 0.751 175.651 174.900 -0.000 0.000 1.004 135 G CA 0.255 45.361 45.100 0.010 0.000 0.677 135 G HN 0.428 nan 8.290 nan 0.000 0.512 136 M N 1.572 121.171 119.600 -0.003 0.000 2.267 136 M HA -0.046 4.437 4.480 0.005 0.000 0.263 136 M C 2.430 178.715 176.300 -0.026 0.000 1.063 136 M CA 2.183 57.476 55.300 -0.011 0.000 1.090 136 M CB -0.926 31.671 32.600 -0.004 0.000 1.392 136 M HN 0.647 nan 8.290 nan 0.000 0.422 137 D N -0.389 119.997 120.400 -0.022 0.000 2.149 137 D HA -0.124 4.519 4.640 0.005 0.000 0.198 137 D C 1.858 178.128 176.300 -0.049 0.000 0.990 137 D CA 1.305 55.285 54.000 -0.033 0.000 0.839 137 D CB -0.889 39.899 40.800 -0.021 0.000 0.948 137 D HN 0.268 nan 8.370 nan 0.000 0.460 138 V N 0.975 120.867 119.914 -0.037 0.000 2.358 138 V HA -0.201 3.922 4.120 0.005 0.000 0.246 138 V C 3.008 179.044 176.094 -0.098 0.000 1.047 138 V CA 1.207 63.479 62.300 -0.047 0.000 1.035 138 V CB -0.431 31.384 31.823 -0.013 0.000 0.658 138 V HN 0.102 nan 8.190 nan 0.000 0.452 139 V N -0.109 119.753 119.914 -0.086 0.000 2.332 139 V HA -0.233 3.890 4.120 0.005 0.000 0.248 139 V C 2.605 178.616 176.094 -0.139 0.000 1.055 139 V CA 1.736 63.966 62.300 -0.116 0.000 1.038 139 V CB -0.728 31.061 31.823 -0.056 0.000 0.651 139 V HN 0.475 nan 8.190 nan 0.000 0.450 140 K N -0.121 120.210 120.400 -0.116 0.000 2.148 140 K HA -0.103 4.220 4.320 0.005 0.000 0.204 140 K C 2.134 178.596 176.600 -0.231 0.000 1.050 140 K CA 0.895 57.101 56.287 -0.135 0.000 0.942 140 K CB -0.344 32.099 32.500 -0.096 0.000 0.724 140 K HN 0.338 nan 8.250 nan 0.000 0.446 141 K N 1.134 121.383 120.400 -0.252 0.000 2.002 141 K HA -0.008 4.315 4.320 0.005 0.000 0.209 141 K C 2.323 178.533 176.600 -0.650 0.000 1.048 141 K CA 0.915 56.942 56.287 -0.434 0.000 0.930 141 K CB -0.541 31.828 32.500 -0.218 0.000 0.714 141 K HN 0.146 nan 8.250 nan 0.000 0.438 142 I N 1.183 121.551 120.570 -0.338 0.000 2.118 142 I HA -0.316 3.857 4.170 0.005 0.000 0.241 142 I C 2.606 178.575 176.117 -0.246 0.000 1.070 142 I CA 1.461 62.610 61.300 -0.251 0.000 1.327 142 I CB -0.342 37.422 38.000 -0.392 0.000 1.034 142 I HN 0.337 nan 8.210 nan 0.000 0.405 143 E N 1.007 121.066 120.200 -0.234 0.000 2.097 143 E HA -0.302 4.051 4.350 0.005 0.000 0.196 143 E C 2.201 178.698 176.600 -0.171 0.000 1.000 143 E CA 2.039 58.348 56.400 -0.152 0.000 0.804 143 E CB -0.049 29.584 29.700 -0.111 0.000 0.740 143 E HN 0.552 nan 8.360 nan 0.000 0.454 144 S N -0.558 114.942 115.700 -0.334 0.000 2.469 144 S HA -0.106 4.367 4.470 0.005 0.000 0.238 144 S C 1.208 175.667 174.600 -0.234 0.000 0.998 144 S CA 0.549 58.545 58.200 -0.340 0.000 0.957 144 S CB -0.297 62.612 63.200 -0.484 0.000 0.764 144 S HN 0.254 nan 8.310 nan 0.000 0.514 145 F N 2.127 122.064 119.950 -0.022 0.000 2.660 145 F HA 0.517 5.049 4.527 0.008 0.000 0.302 145 F C 1.521 177.318 175.800 -0.005 0.000 1.103 145 F CA -1.243 56.748 58.000 -0.014 0.000 1.340 145 F CB -0.682 38.306 39.000 -0.021 0.000 1.048 145 F HN 0.275 nan 8.300 nan 0.000 0.551 146 G N -0.187 108.681 108.800 0.113 0.000 2.532 146 G HA2 0.550 4.513 3.960 0.005 0.000 0.291 146 G HA3 0.550 4.513 3.960 0.005 0.000 0.291 146 G C -0.501 174.443 174.900 0.073 0.000 1.349 146 G CA -0.080 45.068 45.100 0.081 0.000 1.038 146 G HN 0.230 nan 8.290 nan 0.000 0.518 147 S N -2.150 113.587 115.700 0.062 0.000 2.625 147 S HA 0.377 4.850 4.470 0.005 0.000 0.271 147 S C 0.821 175.455 174.600 0.057 0.000 1.161 147 S CA -0.433 57.800 58.200 0.056 0.000 0.820 147 S CB 1.925 65.157 63.200 0.053 0.000 1.137 147 S HN 0.623 nan 8.310 nan 0.000 0.470 148 K N 0.755 121.184 120.400 0.048 0.000 2.113 148 K HA -0.143 4.180 4.320 0.005 0.000 0.208 148 K C 1.954 178.585 176.600 0.052 0.000 1.047 148 K CA 2.160 58.475 56.287 0.047 0.000 0.928 148 K CB -0.629 31.888 32.500 0.028 0.000 0.716 148 K HN 0.748 nan 8.250 nan 0.000 0.446 149 S N -1.408 114.320 115.700 0.046 0.000 2.522 149 S HA 0.062 4.535 4.470 0.005 0.000 0.227 149 S C 1.408 176.040 174.600 0.054 0.000 0.986 149 S CA 0.904 59.132 58.200 0.046 0.000 0.929 149 S CB 0.160 63.383 63.200 0.039 0.000 0.769 149 S HN 0.573 nan 8.310 nan 0.000 0.529 150 G N 1.129 109.963 108.800 0.056 0.000 2.217 150 G HA2 -0.231 3.732 3.960 0.005 0.000 0.246 150 G HA3 -0.231 3.732 3.960 0.005 0.000 0.246 150 G C 0.191 175.118 174.900 0.046 0.000 0.990 150 G CA -0.142 44.985 45.100 0.044 0.000 0.627 150 G HN 0.511 nan 8.290 nan 0.000 0.522 151 R N 2.057 122.589 120.500 0.055 0.000 2.489 151 R HA 0.354 4.697 4.340 0.005 0.000 0.287 151 R C 0.869 177.209 176.300 0.066 0.000 1.053 151 R CA 0.892 57.028 56.100 0.061 0.000 1.036 151 R CB 0.341 30.673 30.300 0.053 0.000 0.966 151 R HN 0.538 nan 8.270 nan 0.000 0.432 152 T N -1.420 113.179 114.554 0.075 0.000 2.909 152 T HA 0.101 4.454 4.350 0.005 0.000 0.289 152 T C 1.308 176.049 174.700 0.069 0.000 1.005 152 T CA -0.692 61.462 62.100 0.089 0.000 1.084 152 T CB 1.494 70.425 68.868 0.105 0.000 0.975 152 T HN 0.551 nan 8.240 nan 0.000 0.509 153 S N 0.757 116.505 115.700 0.079 0.000 2.548 153 S HA 0.236 4.709 4.470 0.005 0.000 0.215 153 S C 0.410 174.983 174.600 -0.046 0.000 0.976 153 S CA -0.337 57.884 58.200 0.035 0.000 0.908 153 S CB -0.260 62.981 63.200 0.068 0.000 0.781 153 S HN 0.731 nan 8.310 nan 0.000 0.519 154 K N 0.694 121.045 120.400 -0.081 0.000 2.435 154 K HA 0.447 4.771 4.320 0.005 0.000 0.251 154 K C -1.434 175.124 176.600 -0.070 0.000 0.954 154 K CA -0.945 55.231 56.287 -0.185 0.000 0.820 154 K CB 1.487 33.668 32.500 -0.532 0.000 1.292 154 K HN -0.095 nan 8.250 nan 0.000 0.436 155 K N 2.777 123.142 120.400 -0.057 0.000 2.338 155 K HA 0.166 4.489 4.320 0.005 0.000 0.290 155 K C -0.648 175.972 176.600 0.033 0.000 1.069 155 K CA -0.128 56.163 56.287 0.005 0.000 0.941 155 K CB 0.120 32.620 32.500 -0.000 0.000 1.023 155 K HN 0.401 nan 8.250 nan 0.000 0.477 156 I N 6.321 126.951 120.570 0.101 0.000 2.307 156 I HA 0.242 4.415 4.170 0.005 0.000 0.289 156 I C -0.536 175.716 176.117 0.225 0.000 1.021 156 I CA -0.832 60.560 61.300 0.154 0.000 1.224 156 I CB 0.852 38.961 38.000 0.182 0.000 1.376 156 I HN 0.243 nan 8.210 nan 0.000 0.470 157 V N 7.339 127.367 119.914 0.189 0.000 2.540 157 V HA 0.426 4.549 4.120 0.005 0.000 0.302 157 V C 0.371 176.598 176.094 0.221 0.000 1.035 157 V CA -0.687 61.727 62.300 0.190 0.000 0.873 157 V CB 2.572 34.464 31.823 0.115 0.000 0.992 157 V HN 0.423 nan 8.190 nan 0.000 0.428 158 I N 3.773 124.492 120.570 0.249 0.000 2.372 158 I HA 0.060 4.233 4.170 0.005 0.000 0.298 158 I C 1.573 177.788 176.117 0.162 0.000 1.137 158 I CA 0.387 61.826 61.300 0.231 0.000 1.314 158 I CB 0.931 39.072 38.000 0.234 0.000 1.444 158 I HN 0.724 nan 8.210 nan 0.000 0.541 159 T N 4.287 118.928 114.554 0.145 0.000 2.942 159 T HA 0.012 4.365 4.350 0.005 0.000 0.265 159 T C 0.474 175.237 174.700 0.105 0.000 1.062 159 T CA 1.050 63.217 62.100 0.112 0.000 1.139 159 T CB 0.045 68.974 68.868 0.102 0.000 0.883 159 T HN 0.569 nan 8.240 nan 0.000 0.468 160 D N -0.335 120.141 120.400 0.125 0.000 2.753 160 D HA 0.484 5.127 4.640 0.005 0.000 0.224 160 D C -1.057 175.281 176.300 0.063 0.000 1.213 160 D CA -0.432 53.642 54.000 0.123 0.000 0.833 160 D CB 2.124 43.047 40.800 0.205 0.000 1.607 160 D HN 0.428 nan 8.370 nan 0.000 0.463 161 C N -0.562 118.658 119.300 -0.133 0.000 3.311 161 C HA 1.012 5.475 4.460 0.005 0.000 0.325 161 C C 0.130 174.660 174.990 -0.767 0.000 1.352 161 C CA -0.397 58.282 59.018 -0.565 0.000 1.308 161 C CB 1.317 28.901 27.740 -0.259 0.000 1.619 161 C HN 0.910 nan 8.230 nan 0.000 0.469 162 G N 0.281 108.393 108.800 -1.146 0.000 2.335 162 G HA2 0.496 4.459 3.960 0.005 0.000 0.291 162 G HA3 0.496 4.459 3.960 0.005 0.000 0.291 162 G C -2.332 172.403 174.900 -0.275 0.000 1.261 162 G CA -0.294 44.491 45.100 -0.525 0.000 0.871 162 G HN 1.116 nan 8.290 nan 0.000 0.491 163 Q N -0.160 119.657 119.800 0.029 0.000 2.322 163 Q HA 0.621 4.964 4.340 0.005 0.000 0.265 163 Q C 0.355 176.469 176.000 0.190 0.000 0.985 163 Q CA -0.712 55.148 55.803 0.094 0.000 0.849 163 Q CB 1.616 30.369 28.738 0.026 0.000 1.274 163 Q HN 0.445 nan 8.270 nan 0.000 0.449 164 L N 1.766 123.108 121.223 0.198 0.000 2.162 164 L HA 0.129 4.472 4.340 0.005 0.000 0.205 164 L C 0.647 177.555 176.870 0.063 0.000 1.086 164 L CA 0.607 55.522 54.840 0.126 0.000 0.778 164 L CB 0.065 42.187 42.059 0.104 0.000 0.928 164 L HN 0.758 nan 8.230 nan 0.000 0.446 165 S N 0.000 115.733 115.700 0.056 0.000 2.498 165 S HA 0.000 4.473 4.470 0.005 0.000 0.327 165 S CA 0.000 58.219 58.200 0.032 0.000 1.107 165 S CB 0.000 63.213 63.200 0.022 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517