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 1ux2_1_D DATA FIRST_RESID -1 DATA SEQUENCE VEFDRADILY NIRQTSRPDV IPTQRDRPVA VSVSLKFINI LEVNEITNEV DATA SEQUENCE DVVFWQQTTW SDRTLAWNSS HSPDQVSVPI SSLWVPDLAA YNAISKPEVL DATA SEQUENCE TPQLARVVSD GEVLYMPSIR QRFScDVSGV DTESGATcRI KIGSWTHHSR DATA SEQUENCE EISVDPTTEN SDDSEYFSQY SRFEILDVTQ KKNSVTYSCC PEAYEDVEVS DATA SEQUENCE LNFRKKG 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 -1 V HA 0.000 nan 4.120 nan 0.000 0.244 -1 V C 0.000 176.065 176.094 -0.048 0.000 1.182 -1 V CA 0.000 62.310 62.300 0.016 0.000 1.235 -1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 0 E N 3.531 123.680 120.200 -0.084 0.000 2.001 0 E HA -0.031 4.318 4.350 -0.000 0.000 0.195 0 E C -0.256 176.101 176.600 -0.404 0.000 1.002 0 E CA 1.605 57.808 56.400 -0.328 0.000 0.819 0 E CB 0.180 29.607 29.700 -0.455 0.000 0.769 0 E HN 0.540 nan 8.360 nan 0.000 0.454 1 F N 1.808 121.792 119.950 0.056 0.000 2.402 1 F HA 0.202 4.729 4.527 -0.000 0.000 0.355 1 F C -0.050 175.736 175.800 -0.023 0.000 1.123 1 F CA -1.406 56.593 58.000 -0.001 0.000 1.021 1 F CB 1.041 40.020 39.000 -0.035 0.000 1.160 1 F HN 0.009 nan 8.300 nan 0.000 0.451 2 D N 1.586 122.059 120.400 0.122 0.000 2.433 2 D HA 0.210 4.849 4.640 -0.000 0.000 0.255 2 D C 1.097 177.399 176.300 0.003 0.000 1.226 2 D CA -0.559 53.474 54.000 0.054 0.000 1.015 2 D CB 0.659 41.474 40.800 0.024 0.000 1.091 2 D HN 0.443 nan 8.370 nan 0.000 0.527 3 R N -0.397 120.089 120.500 -0.023 0.000 2.127 3 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 3 R C 2.103 178.355 176.300 -0.079 0.000 1.134 3 R CA 1.506 57.563 56.100 -0.073 0.000 0.975 3 R CB -0.548 29.726 30.300 -0.043 0.000 0.865 3 R HN 0.590 nan 8.270 nan 0.000 0.447 4 A N 1.446 124.242 122.820 -0.040 0.000 1.902 4 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 4 A C 1.482 179.058 177.584 -0.013 0.000 1.181 4 A CA 1.808 53.828 52.037 -0.029 0.000 0.623 4 A CB -0.315 18.667 19.000 -0.030 0.000 0.818 4 A HN 0.174 nan 8.150 nan 0.000 0.443 5 D N 0.037 120.431 120.400 -0.010 0.000 2.117 5 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 5 D C 1.888 178.138 176.300 -0.083 0.000 0.982 5 D CA 1.165 55.181 54.000 0.027 0.000 0.828 5 D CB -0.383 40.500 40.800 0.139 0.000 0.967 5 D HN 0.526 nan 8.370 nan 0.000 0.464 6 I N 0.581 120.998 120.570 -0.255 0.000 2.127 6 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 6 I C 2.455 178.360 176.117 -0.353 0.000 1.075 6 I CA 0.840 61.818 61.300 -0.537 0.000 1.334 6 I CB -0.208 37.255 38.000 -0.896 0.000 1.040 6 I HN -0.051 nan 8.210 nan 0.000 0.405 7 L N -0.762 120.331 121.223 -0.216 0.000 2.046 7 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 7 L C 2.638 179.478 176.870 -0.051 0.000 1.077 7 L CA 1.401 56.167 54.840 -0.122 0.000 0.747 7 L CB -0.699 41.315 42.059 -0.075 0.000 0.896 7 L HN 0.238 nan 8.230 nan 0.000 0.432 8 Y N 1.231 121.457 120.300 -0.123 0.000 2.097 8 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 8 Y C 2.501 178.344 175.900 -0.094 0.000 1.152 8 Y CA 1.866 59.913 58.100 -0.088 0.000 1.136 8 Y CB -0.290 38.129 38.460 -0.069 0.000 0.975 8 Y HN 0.225 nan 8.280 nan 0.000 0.498 9 N N 0.569 119.188 118.700 -0.135 0.000 2.120 9 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 9 N C 2.007 177.394 175.510 -0.205 0.000 1.024 9 N CA 1.981 54.901 53.050 -0.217 0.000 0.852 9 N CB -0.564 37.809 38.487 -0.189 0.000 1.003 9 N HN 0.467 nan 8.380 nan 0.000 0.424 10 I N 0.834 121.304 120.570 -0.167 0.000 2.179 10 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 10 I C 2.627 178.680 176.117 -0.106 0.000 1.088 10 I CA 0.966 62.202 61.300 -0.106 0.000 1.357 10 I CB -0.147 37.804 38.000 -0.083 0.000 1.051 10 I HN 0.129 nan 8.210 nan 0.000 0.409 11 R N 0.527 120.945 120.500 -0.137 0.000 2.115 11 R HA -0.148 4.192 4.340 -0.000 0.000 0.226 11 R C 2.132 178.335 176.300 -0.162 0.000 1.100 11 R CA 1.083 57.111 56.100 -0.120 0.000 0.980 11 R CB 0.026 30.267 30.300 -0.098 0.000 0.875 11 R HN 0.356 nan 8.270 nan 0.000 0.445 12 Q N -0.344 119.289 119.800 -0.277 0.000 2.230 12 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 12 Q C 1.534 177.439 176.000 -0.159 0.000 0.963 12 Q CA 1.934 57.571 55.803 -0.276 0.000 0.866 12 Q CB 0.451 28.899 28.738 -0.484 0.000 0.931 12 Q HN 0.548 nan 8.270 nan 0.000 0.452 13 T N -4.833 109.645 114.554 -0.127 0.000 2.986 13 T HA 0.167 4.517 4.350 -0.000 0.000 0.264 13 T C 0.781 175.460 174.700 -0.035 0.000 0.964 13 T CA -0.090 61.966 62.100 -0.074 0.000 0.895 13 T CB 0.321 69.147 68.868 -0.070 0.000 1.163 13 T HN -0.022 nan 8.240 nan 0.000 0.517 14 S N 1.547 117.231 115.700 -0.027 0.000 2.531 14 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 14 S C -0.135 174.480 174.600 0.026 0.000 1.305 14 S CA -0.586 57.625 58.200 0.017 0.000 1.058 14 S CB 0.138 63.357 63.200 0.032 0.000 0.899 14 S HN 0.439 nan 8.310 nan 0.000 0.493 15 R N 5.165 125.693 120.500 0.048 0.000 2.332 15 R HA 0.311 4.651 4.340 -0.000 0.000 0.306 15 R C -1.992 174.378 176.300 0.116 0.000 1.117 15 R CA -1.844 54.289 56.100 0.054 0.000 1.108 15 R CB 1.007 31.325 30.300 0.030 0.000 1.126 15 R HN 0.469 nan 8.270 nan 0.000 0.548 16 P HA -0.146 nan 4.420 nan 0.000 0.230 16 P C 0.154 177.609 177.300 0.258 0.000 1.158 16 P CA 0.986 64.197 63.100 0.184 0.000 0.769 16 P CB 0.277 32.030 31.700 0.088 0.000 0.807 17 D N -1.250 119.268 120.400 0.198 0.000 2.348 17 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 17 D C 0.200 176.650 176.300 0.250 0.000 0.998 17 D CA 0.335 54.461 54.000 0.211 0.000 0.873 17 D CB -0.024 40.845 40.800 0.115 0.000 0.925 17 D HN 0.019 nan 8.370 nan 0.000 0.524 18 V N 2.460 122.474 119.914 0.167 0.000 2.328 18 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 18 V C 0.508 176.349 176.094 -0.422 0.000 1.021 18 V CA -1.073 61.203 62.300 -0.040 0.000 0.838 18 V CB 1.616 33.410 31.823 -0.048 0.000 0.999 18 V HN 0.113 nan 8.190 nan 0.000 0.447 19 I N 8.261 128.457 120.570 -0.623 0.000 2.741 19 I HA 0.147 4.316 4.170 -0.000 0.000 0.288 19 I C -1.385 174.224 176.117 -0.845 0.000 1.192 19 I CA -1.169 59.359 61.300 -1.287 0.000 1.426 19 I CB 1.347 38.846 38.000 -0.834 0.000 1.367 19 I HN 0.489 nan 8.210 nan 0.000 0.563 20 P HA 0.081 nan 4.420 nan 0.000 0.218 20 P C -0.492 176.618 177.300 -0.316 0.000 1.793 20 P CA -0.334 62.508 63.100 -0.430 0.000 0.941 20 P CB -0.982 30.555 31.700 -0.272 0.000 1.919 21 T N -0.954 113.417 114.554 -0.304 0.000 2.884 21 T HA 0.307 4.657 4.350 -0.000 0.000 0.298 21 T C 0.123 174.748 174.700 -0.126 0.000 0.998 21 T CA -0.547 61.433 62.100 -0.200 0.000 1.124 21 T CB 1.014 69.773 68.868 -0.182 0.000 0.931 21 T HN 0.081 nan 8.240 nan 0.000 0.531 22 Q N 1.222 120.970 119.800 -0.086 0.000 2.377 22 Q HA 0.438 4.778 4.340 -0.000 0.000 0.271 22 Q C 0.468 176.443 176.000 -0.043 0.000 1.077 22 Q CA -0.848 54.921 55.803 -0.057 0.000 0.820 22 Q CB 1.877 30.589 28.738 -0.043 0.000 1.347 22 Q HN 0.761 nan 8.270 nan 0.000 0.444 23 R N 1.143 121.623 120.500 -0.033 0.000 4.000 23 R HA -0.234 4.106 4.340 -0.000 0.000 0.362 23 R C -0.632 175.654 176.300 -0.022 0.000 1.183 23 R CA 1.095 57.181 56.100 -0.024 0.000 1.011 23 R CB -1.125 29.164 30.300 -0.018 0.000 1.501 23 R HN 0.961 nan 8.270 nan 0.000 0.553 24 D N -0.683 119.699 120.400 -0.030 0.000 3.012 24 D HA -0.183 4.457 4.640 -0.000 0.000 0.222 24 D C -0.229 176.059 176.300 -0.020 0.000 1.167 24 D CA 1.686 55.670 54.000 -0.025 0.000 0.854 24 D CB -0.204 40.588 40.800 -0.013 0.000 1.107 24 D HN 0.468 nan 8.370 nan 0.000 0.421 25 R N 0.400 120.884 120.500 -0.026 0.000 2.500 25 R HA 0.523 4.863 4.340 -0.000 0.000 0.277 25 R C -2.143 174.137 176.300 -0.033 0.000 1.026 25 R CA -1.535 54.554 56.100 -0.019 0.000 1.058 25 R CB 0.506 30.797 30.300 -0.014 0.000 1.078 25 R HN 0.084 nan 8.270 nan 0.000 0.509 26 P HA 0.012 nan 4.420 nan 0.000 0.272 26 P C -0.252 177.028 177.300 -0.034 0.000 1.223 26 P CA -0.245 62.835 63.100 -0.033 0.000 0.784 26 P CB 0.577 32.276 31.700 -0.001 0.000 0.923 27 V N 2.160 122.035 119.914 -0.065 0.000 2.446 27 V HA 0.154 4.274 4.120 -0.000 0.000 0.276 27 V C 1.138 177.267 176.094 0.058 0.000 1.030 27 V CA -0.091 62.196 62.300 -0.022 0.000 1.033 27 V CB -0.254 31.512 31.823 -0.095 0.000 0.993 27 V HN 0.680 nan 8.190 nan 0.000 0.477 28 A N 6.200 129.075 122.820 0.092 0.000 2.410 28 A HA 0.539 4.859 4.320 -0.000 0.000 0.292 28 A C -0.221 177.474 177.584 0.185 0.000 1.232 28 A CA -0.230 51.875 52.037 0.114 0.000 0.893 28 A CB 0.019 19.074 19.000 0.090 0.000 1.131 28 A HN 0.672 nan 8.150 nan 0.000 0.530 29 V N 3.323 123.346 119.914 0.182 0.000 2.370 29 V HA 0.308 4.428 4.120 -0.000 0.000 0.283 29 V C 0.438 176.643 176.094 0.185 0.000 1.023 29 V CA -0.312 62.130 62.300 0.236 0.000 0.857 29 V CB 1.476 33.409 31.823 0.183 0.000 0.985 29 V HN 0.831 nan 8.190 nan 0.000 0.443 30 S N 3.955 119.778 115.700 0.205 0.000 2.480 30 S HA 0.665 5.135 4.470 -0.000 0.000 0.286 30 S C -0.311 174.377 174.600 0.147 0.000 1.180 30 S CA -0.454 57.834 58.200 0.147 0.000 1.075 30 S CB 1.438 64.713 63.200 0.126 0.000 0.996 30 S HN 0.492 nan 8.310 nan 0.000 0.487 31 V N 2.721 122.697 119.914 0.104 0.000 2.588 31 V HA 0.707 4.827 4.120 -0.000 0.000 0.304 31 V C -0.277 175.850 176.094 0.055 0.000 1.042 31 V CA -0.556 61.796 62.300 0.086 0.000 0.877 31 V CB 1.950 33.811 31.823 0.063 0.000 0.996 31 V HN 0.764 nan 8.190 nan 0.000 0.425 32 S N 4.757 120.488 115.700 0.052 0.000 2.619 32 S HA 0.704 5.174 4.470 -0.000 0.000 0.280 32 S C -1.139 173.463 174.600 0.004 0.000 1.150 32 S CA -0.532 57.686 58.200 0.029 0.000 0.978 32 S CB 0.944 64.180 63.200 0.060 0.000 1.041 32 S HN 0.594 nan 8.310 nan 0.000 0.485 33 L N 4.574 125.739 121.223 -0.097 0.000 2.289 33 L HA 0.597 4.937 4.340 -0.000 0.000 0.285 33 L C -0.202 176.512 176.870 -0.261 0.000 1.049 33 L CA -0.837 53.852 54.840 -0.253 0.000 0.804 33 L CB 1.020 42.678 42.059 -0.668 0.000 1.195 33 L HN 0.400 nan 8.230 nan 0.000 0.428 34 K N 4.153 124.454 120.400 -0.166 0.000 2.367 34 K HA 0.423 4.743 4.320 -0.000 0.000 0.263 34 K C -0.755 175.716 176.600 -0.216 0.000 1.000 34 K CA -0.436 55.792 56.287 -0.098 0.000 0.891 34 K CB 1.251 33.771 32.500 0.033 0.000 1.117 34 K HN 0.203 nan 8.250 nan 0.000 0.443 35 F N 2.981 122.953 119.950 0.036 0.000 2.443 35 F HA 0.094 4.620 4.527 -0.000 0.000 0.353 35 F C 1.722 177.622 175.800 0.167 0.000 1.101 35 F CA -0.262 57.805 58.000 0.112 0.000 1.226 35 F CB 0.518 39.548 39.000 0.051 0.000 1.140 35 F HN 0.343 nan 8.300 nan 0.000 0.557 36 I N 0.934 121.662 120.570 0.264 0.000 3.565 36 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 36 I C 0.359 176.411 176.117 -0.110 0.000 1.193 36 I CA 0.677 61.985 61.300 0.013 0.000 1.402 36 I CB -0.453 37.462 38.000 -0.140 0.000 1.284 36 I HN 0.484 nan 8.210 nan 0.000 0.454 37 N N 0.161 118.909 118.700 0.080 0.000 2.598 37 N HA 0.451 5.191 4.740 -0.000 0.000 0.263 37 N C -1.501 174.151 175.510 0.236 0.000 1.254 37 N CA -0.340 52.674 53.050 -0.059 0.000 0.863 37 N CB 2.910 41.353 38.487 -0.073 0.000 1.586 37 N HN -0.156 nan 8.380 nan 0.000 0.491 38 I N 3.171 123.887 120.570 0.244 0.000 2.382 38 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 38 I C 1.207 177.404 176.117 0.134 0.000 1.007 38 I CA -0.310 61.036 61.300 0.077 0.000 1.142 38 I CB 1.576 39.470 38.000 -0.178 0.000 1.289 38 I HN 0.436 nan 8.210 nan 0.000 0.453 39 L N 4.280 125.558 121.223 0.092 0.000 2.253 39 L HA 0.310 4.650 4.340 -0.000 0.000 0.205 39 L C 0.669 177.649 176.870 0.183 0.000 1.078 39 L CA 0.722 55.648 54.840 0.145 0.000 0.805 39 L CB 0.219 42.337 42.059 0.098 0.000 0.963 39 L HN 0.572 nan 8.230 nan 0.000 0.459 40 E N -0.429 119.835 120.200 0.106 0.000 2.335 40 E HA 0.476 4.826 4.350 -0.000 0.000 0.280 40 E C -1.769 174.860 176.600 0.048 0.000 0.918 40 E CA -0.296 56.180 56.400 0.128 0.000 0.765 40 E CB 2.978 32.737 29.700 0.099 0.000 1.218 40 E HN -0.275 nan 8.360 nan 0.000 0.425 41 V N 3.734 123.714 119.914 0.110 0.000 2.760 41 V HA 0.493 4.613 4.120 -0.000 0.000 0.309 41 V C -0.929 175.245 176.094 0.133 0.000 1.077 41 V CA -0.847 61.500 62.300 0.079 0.000 0.910 41 V CB 2.183 34.020 31.823 0.023 0.000 1.008 41 V HN 0.619 nan 8.190 nan 0.000 0.424 42 N N 2.778 121.540 118.700 0.102 0.000 2.549 42 N HA 0.271 5.011 4.740 -0.000 0.000 0.281 42 N C 0.412 175.968 175.510 0.077 0.000 1.084 42 N CA -0.309 52.794 53.050 0.089 0.000 0.862 42 N CB 2.285 40.814 38.487 0.071 0.000 1.333 42 N HN 0.817 nan 8.380 nan 0.000 0.523 43 E N 3.279 123.523 120.200 0.073 0.000 2.285 43 E HA -0.017 4.332 4.350 -0.000 0.000 0.194 43 E C 1.322 177.947 176.600 0.041 0.000 0.997 43 E CA 0.540 56.971 56.400 0.052 0.000 0.845 43 E CB 0.375 30.101 29.700 0.043 0.000 0.782 43 E HN 0.577 nan 8.360 nan 0.000 0.491 44 I N 0.787 121.382 120.570 0.042 0.000 2.233 44 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 44 I C 2.627 178.765 176.117 0.034 0.000 1.093 44 I CA 1.593 62.914 61.300 0.034 0.000 1.380 44 I CB -1.582 36.437 38.000 0.032 0.000 1.067 44 I HN 0.187 nan 8.210 nan 0.000 0.413 45 T N -2.495 112.083 114.554 0.040 0.000 3.081 45 T HA 0.057 4.407 4.350 -0.000 0.000 0.255 45 T C 0.805 175.532 174.700 0.045 0.000 1.113 45 T CA -0.031 62.093 62.100 0.039 0.000 1.082 45 T CB -0.262 68.629 68.868 0.038 0.000 0.939 45 T HN 0.238 nan 8.240 nan 0.000 0.506 46 N N 2.049 120.779 118.700 0.051 0.000 2.756 46 N HA -0.122 4.618 4.740 -0.000 0.000 0.248 46 N C -1.069 174.486 175.510 0.074 0.000 1.062 46 N CA 0.781 53.867 53.050 0.060 0.000 0.696 46 N CB -1.208 37.310 38.487 0.052 0.000 0.946 46 N HN 0.765 nan 8.380 nan 0.000 0.548 47 E N -0.544 119.701 120.200 0.075 0.000 2.266 47 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 47 E C -0.106 176.544 176.600 0.084 0.000 0.879 47 E CA -1.014 55.435 56.400 0.081 0.000 0.762 47 E CB 2.387 32.122 29.700 0.058 0.000 1.199 47 E HN 0.138 nan 8.360 nan 0.000 0.422 48 V N -0.909 119.068 119.914 0.104 0.000 2.823 48 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 48 V C -0.947 175.210 176.094 0.104 0.000 1.072 48 V CA -0.863 61.477 62.300 0.067 0.000 0.937 48 V CB 2.096 33.917 31.823 -0.004 0.000 1.013 48 V HN 0.602 nan 8.190 nan 0.000 0.430 49 D N 2.259 122.695 120.400 0.061 0.000 2.381 49 D HA 0.695 5.335 4.640 -0.000 0.000 0.235 49 D C -0.944 175.425 176.300 0.114 0.000 1.068 49 D CA -0.026 54.027 54.000 0.087 0.000 0.832 49 D CB 1.798 42.632 40.800 0.057 0.000 1.101 49 D HN 0.596 nan 8.370 nan 0.000 0.515 50 V N 3.025 123.081 119.914 0.237 0.000 2.962 50 V HA 0.493 4.613 4.120 -0.000 0.000 0.313 50 V C -0.301 176.014 176.094 0.368 0.000 1.099 50 V CA -0.887 61.596 62.300 0.305 0.000 0.971 50 V CB 2.412 34.449 31.823 0.356 0.000 1.028 50 V HN 0.350 nan 8.190 nan 0.000 0.430 51 V N 4.226 124.334 119.914 0.322 0.000 2.448 51 V HA 0.688 4.808 4.120 -0.000 0.000 0.295 51 V C -0.728 175.537 176.094 0.285 0.000 1.025 51 V CA -0.435 61.982 62.300 0.196 0.000 0.859 51 V CB 1.093 32.973 31.823 0.096 0.000 0.988 51 V HN 0.787 nan 8.190 nan 0.000 0.431 52 F N 1.768 121.764 119.950 0.077 0.000 2.631 52 F HA 0.781 5.308 4.527 -0.000 0.000 0.308 52 F C -1.514 174.341 175.800 0.092 0.000 1.097 52 F CA -1.434 56.524 58.000 -0.069 0.000 0.952 52 F CB 1.244 40.036 39.000 -0.347 0.000 1.307 52 F HN 0.311 nan 8.300 nan 0.000 0.450 53 W N 2.516 123.797 121.300 -0.032 0.000 2.335 53 W HA 0.402 5.061 4.660 -0.000 0.000 0.306 53 W C -0.064 176.457 176.519 0.004 0.000 1.216 53 W CA -0.869 56.411 57.345 -0.108 0.000 1.237 53 W CB 1.020 30.398 29.460 -0.136 0.000 1.243 53 W HN 0.697 nan 8.180 nan 0.000 0.493 54 Q N 2.836 122.740 119.800 0.173 0.000 2.681 54 Q HA 0.052 4.392 4.340 -0.000 0.000 0.222 54 Q C 0.215 176.240 176.000 0.040 0.000 1.258 54 Q CA -0.148 55.755 55.803 0.167 0.000 1.014 54 Q CB 0.331 29.168 28.738 0.166 0.000 1.384 54 Q HN 0.407 nan 8.270 nan 0.000 0.570 55 Q N 2.246 122.095 119.800 0.081 0.000 2.286 55 Q HA 0.093 4.433 4.340 -0.000 0.000 0.265 55 Q C -1.096 174.961 176.000 0.095 0.000 1.080 55 Q CA 0.505 56.344 55.803 0.060 0.000 0.906 55 Q CB 0.583 29.379 28.738 0.096 0.000 1.227 55 Q HN 0.406 nan 8.270 nan 0.000 0.409 56 T N 3.478 118.111 114.554 0.132 0.000 2.840 56 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 56 T C -0.557 174.338 174.700 0.326 0.000 0.991 56 T CA -0.724 61.542 62.100 0.276 0.000 0.964 56 T CB 1.480 70.578 68.868 0.383 0.000 0.954 56 T HN 0.651 nan 8.240 nan 0.000 0.438 57 T N 0.497 115.239 114.554 0.313 0.000 2.893 57 T HA 0.865 5.215 4.350 -0.000 0.000 0.291 57 T C -1.166 173.782 174.700 0.413 0.000 1.028 57 T CA -0.993 61.218 62.100 0.186 0.000 0.995 57 T CB 1.605 70.506 68.868 0.055 0.000 1.051 57 T HN 0.903 nan 8.240 nan 0.000 0.470 58 W N 0.149 121.515 121.300 0.110 0.000 2.989 58 W HA 0.725 5.385 4.660 -0.000 0.000 0.344 58 W C -1.381 175.196 176.519 0.096 0.000 1.233 58 W CA -1.008 56.408 57.345 0.119 0.000 1.187 58 W CB 0.850 30.432 29.460 0.203 0.000 1.443 58 W HN 0.742 nan 8.180 nan 0.000 0.573 59 S N 1.318 117.158 115.700 0.234 0.000 2.462 59 S HA 0.418 4.888 4.470 -0.000 0.000 0.294 59 S C -1.402 173.322 174.600 0.208 0.000 1.144 59 S CA -0.319 57.935 58.200 0.091 0.000 1.088 59 S CB 0.847 64.081 63.200 0.058 0.000 1.009 59 S HN 0.499 nan 8.310 nan 0.000 0.484 60 D N 3.135 123.603 120.400 0.115 0.000 2.389 60 D HA 0.343 4.983 4.640 -0.000 0.000 0.256 60 D C 0.800 177.131 176.300 0.052 0.000 1.239 60 D CA -0.537 53.544 54.000 0.135 0.000 0.925 60 D CB 0.722 41.683 40.800 0.269 0.000 1.145 60 D HN 0.380 nan 8.370 nan 0.000 0.542 61 R N 0.772 121.283 120.500 0.018 0.000 2.241 61 R HA -0.052 4.287 4.340 -0.000 0.000 0.224 61 R C 1.742 178.048 176.300 0.010 0.000 1.101 61 R CA 1.150 57.249 56.100 -0.001 0.000 0.995 61 R CB -0.997 29.295 30.300 -0.013 0.000 0.870 61 R HN 0.544 nan 8.270 nan 0.000 0.463 62 T N -2.449 112.117 114.554 0.020 0.000 3.118 62 T HA 0.073 4.423 4.350 -0.000 0.000 0.260 62 T C 1.765 176.494 174.700 0.048 0.000 1.139 62 T CA 0.453 62.567 62.100 0.023 0.000 1.085 62 T CB -0.084 68.791 68.868 0.011 0.000 0.934 62 T HN 0.133 nan 8.240 nan 0.000 0.518 63 L N 0.367 121.633 121.223 0.072 0.000 2.477 63 L HA 0.441 4.781 4.340 -0.000 0.000 0.220 63 L C 1.777 178.769 176.870 0.203 0.000 1.106 63 L CA -0.264 54.651 54.840 0.126 0.000 0.851 63 L CB -0.506 41.633 42.059 0.133 0.000 0.994 63 L HN 0.293 nan 8.230 nan 0.000 0.462 64 A N 0.719 123.595 122.820 0.093 0.000 2.483 64 A HA 0.206 4.526 4.320 -0.000 0.000 0.238 64 A C -0.776 176.900 177.584 0.153 0.000 1.070 64 A CA 0.063 52.108 52.037 0.013 0.000 0.770 64 A CB -0.191 18.771 19.000 -0.065 0.000 1.008 64 A HN 0.411 nan 8.150 nan 0.000 0.497 65 W N 1.365 122.631 121.300 -0.057 0.000 3.062 65 W HA 0.556 5.216 4.660 -0.000 0.000 0.336 65 W C -0.666 175.861 176.519 0.013 0.000 1.224 65 W CA -1.149 56.150 57.345 -0.077 0.000 1.159 65 W CB 0.965 30.314 29.460 -0.185 0.000 1.454 65 W HN 0.520 nan 8.180 nan 0.000 0.569 66 N N 1.592 120.457 118.700 0.275 0.000 2.416 66 N HA 0.064 4.804 4.740 -0.000 0.000 0.265 66 N C 0.314 176.043 175.510 0.366 0.000 1.195 66 N CA 0.657 53.854 53.050 0.245 0.000 0.943 66 N CB 0.999 39.687 38.487 0.336 0.000 1.115 66 N HN 0.579 nan 8.380 nan 0.000 0.481 67 S N 0.812 116.568 115.700 0.092 0.000 2.574 67 S HA 0.013 4.483 4.470 -0.000 0.000 0.242 67 S C 1.517 176.150 174.600 0.055 0.000 0.982 67 S CA -0.114 58.183 58.200 0.162 0.000 0.977 67 S CB -0.287 62.912 63.200 -0.001 0.000 0.814 67 S HN 0.462 nan 8.310 nan 0.000 0.464 68 S N 1.643 117.341 115.700 -0.003 0.000 2.383 68 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 68 S C 0.963 175.294 174.600 -0.449 0.000 1.030 68 S CA 0.847 58.916 58.200 -0.218 0.000 1.002 68 S CB -0.766 62.297 63.200 -0.230 0.000 0.829 68 S HN 0.799 nan 8.310 nan 0.000 0.467 69 H N 0.376 119.489 119.070 0.071 0.000 2.549 69 H HA 0.565 5.121 4.556 -0.000 0.000 0.253 69 H C -0.587 174.789 175.328 0.080 0.000 1.170 69 H CA -0.232 55.845 56.048 0.048 0.000 0.943 69 H CB 0.416 30.178 29.762 0.000 0.000 1.849 69 H HN 0.287 nan 8.280 nan 0.000 0.603 70 S N 1.086 116.918 115.700 0.220 0.000 2.588 70 S HA 0.395 4.865 4.470 -0.000 0.000 0.275 70 S C -2.680 172.087 174.600 0.278 0.000 1.130 70 S CA -1.262 57.104 58.200 0.277 0.000 0.855 70 S CB 2.665 66.140 63.200 0.458 0.000 1.116 70 S HN -0.002 nan 8.310 nan 0.000 0.472 71 P HA 0.063 nan 4.420 nan 0.000 0.265 71 P C -0.047 177.505 177.300 0.421 0.000 1.187 71 P CA 0.234 63.481 63.100 0.244 0.000 0.766 71 P CB 0.303 32.108 31.700 0.175 0.000 0.820 72 D N 1.587 122.156 120.400 0.282 0.000 2.363 72 D HA 0.007 4.647 4.640 -0.000 0.000 0.214 72 D C -0.066 176.375 176.300 0.234 0.000 1.093 72 D CA 0.395 54.517 54.000 0.203 0.000 0.837 72 D CB 0.393 41.194 40.800 0.002 0.000 0.948 72 D HN 0.400 nan 8.370 nan 0.000 0.507 73 Q N -0.120 119.893 119.800 0.355 0.000 2.377 73 Q HA 0.527 4.867 4.340 -0.000 0.000 0.279 73 Q C -1.281 174.866 176.000 0.245 0.000 1.049 73 Q CA -1.032 54.944 55.803 0.289 0.000 0.825 73 Q CB 3.326 32.136 28.738 0.120 0.000 1.401 73 Q HN 0.094 nan 8.270 nan 0.000 0.404 74 V N -1.940 118.093 119.914 0.199 0.000 3.114 74 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 74 V C -0.746 175.372 176.094 0.040 0.000 1.168 74 V CA -0.812 61.525 62.300 0.061 0.000 1.015 74 V CB 2.181 33.972 31.823 -0.053 0.000 1.050 74 V HN 0.679 nan 8.190 nan 0.000 0.433 75 S N 1.412 117.117 115.700 0.007 0.000 2.480 75 S HA 0.817 5.287 4.470 -0.000 0.000 0.286 75 S C -0.409 174.182 174.600 -0.016 0.000 1.180 75 S CA -0.540 57.659 58.200 -0.003 0.000 1.075 75 S CB 1.360 64.556 63.200 -0.008 0.000 0.996 75 S HN 0.862 nan 8.310 nan 0.000 0.487 76 V N 4.733 124.637 119.914 -0.018 0.000 2.638 76 V HA 0.413 4.533 4.120 -0.000 0.000 0.306 76 V C -2.551 173.520 176.094 -0.039 0.000 1.052 76 V CA -2.392 59.891 62.300 -0.027 0.000 0.885 76 V CB 1.782 33.594 31.823 -0.018 0.000 0.999 76 V HN 0.589 nan 8.190 nan 0.000 0.424 77 P HA 0.164 nan 4.420 nan 0.000 0.265 77 P C 1.177 178.428 177.300 -0.081 0.000 1.193 77 P CA 0.004 63.072 63.100 -0.054 0.000 0.765 77 P CB 0.420 32.096 31.700 -0.040 0.000 0.823 78 I N 0.986 121.468 120.570 -0.145 0.000 2.567 78 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 78 I C 1.714 177.761 176.117 -0.116 0.000 1.184 78 I CA 1.755 62.935 61.300 -0.201 0.000 1.451 78 I CB -0.819 36.920 38.000 -0.434 0.000 1.089 78 I HN 0.256 nan 8.210 nan 0.000 0.441 79 S N 0.659 116.308 115.700 -0.084 0.000 2.442 79 S HA -0.081 4.389 4.470 -0.000 0.000 0.236 79 S C 1.792 176.374 174.600 -0.029 0.000 1.007 79 S CA 1.285 59.453 58.200 -0.053 0.000 0.965 79 S CB -0.607 62.567 63.200 -0.043 0.000 0.773 79 S HN 0.535 nan 8.310 nan 0.000 0.504 80 S N 0.879 116.564 115.700 -0.025 0.000 2.605 80 S HA 0.459 4.929 4.470 -0.000 0.000 0.217 80 S C 0.127 174.744 174.600 0.028 0.000 0.958 80 S CA -0.272 57.925 58.200 -0.006 0.000 0.919 80 S CB -0.239 62.950 63.200 -0.018 0.000 0.780 80 S HN 0.445 nan 8.310 nan 0.000 0.507 81 L N -0.247 121.003 121.223 0.044 0.000 2.354 81 L HA 0.536 4.876 4.340 -0.000 0.000 0.264 81 L C -0.703 176.269 176.870 0.170 0.000 1.008 81 L CA -1.049 53.872 54.840 0.134 0.000 0.819 81 L CB 1.323 43.481 42.059 0.165 0.000 1.339 81 L HN 0.307 nan 8.230 nan 0.000 0.420 82 W N 2.568 123.915 121.300 0.078 0.000 2.253 82 W HA 0.458 5.118 4.660 -0.000 0.000 0.322 82 W C -0.859 175.669 176.519 0.014 0.000 1.342 82 W CA 0.047 57.409 57.345 0.028 0.000 1.218 82 W CB 0.817 30.284 29.460 0.012 0.000 1.205 82 W HN 0.180 nan 8.180 nan 0.000 0.551 83 V N 9.527 128.889 119.914 -0.921 0.000 2.735 83 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 83 V C -1.850 173.080 176.094 -1.940 0.000 1.061 83 V CA -2.729 58.850 62.300 -1.202 0.000 0.913 83 V CB 2.102 33.605 31.823 -0.534 0.000 1.005 83 V HN 0.521 nan 8.190 nan 0.000 0.428 84 P HA 0.139 nan 4.420 nan 0.000 0.268 84 P C -0.730 176.264 177.300 -0.510 0.000 1.204 84 P CA 0.079 62.508 63.100 -1.119 0.000 0.768 84 P CB 0.425 31.740 31.700 -0.642 0.000 0.842 85 D N 3.565 123.840 120.400 -0.208 0.000 2.934 85 D HA 0.057 4.697 4.640 -0.000 0.000 0.237 85 D C 0.142 176.490 176.300 0.081 0.000 1.158 85 D CA -0.089 53.889 54.000 -0.036 0.000 0.971 85 D CB -0.679 40.173 40.800 0.087 0.000 1.123 85 D HN 0.277 nan 8.370 nan 0.000 0.467 86 L N 0.444 121.685 121.223 0.030 0.000 2.397 86 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 86 L C 0.504 177.442 176.870 0.114 0.000 1.148 86 L CA -0.452 54.448 54.840 0.100 0.000 0.825 86 L CB 1.003 43.098 42.059 0.060 0.000 1.117 86 L HN 0.275 nan 8.230 nan 0.000 0.456 87 A N 2.591 125.523 122.820 0.186 0.000 2.455 87 A HA 0.760 5.080 4.320 -0.000 0.000 0.300 87 A C -0.508 177.195 177.584 0.198 0.000 1.040 87 A CA -0.572 51.555 52.037 0.150 0.000 0.697 87 A CB 1.559 20.600 19.000 0.068 0.000 1.265 87 A HN 0.739 nan 8.150 nan 0.000 0.407 88 A N 1.378 124.303 122.820 0.175 0.000 2.451 88 A HA 0.494 4.814 4.320 -0.000 0.000 0.266 88 A C 0.283 178.062 177.584 0.326 0.000 1.119 88 A CA -0.215 51.950 52.037 0.213 0.000 0.786 88 A CB -0.324 18.925 19.000 0.415 0.000 1.061 88 A HN 0.809 nan 8.150 nan 0.000 0.503 89 Y N 2.036 122.456 120.300 0.199 0.000 2.293 89 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 89 Y C 1.810 177.807 175.900 0.162 0.000 1.137 89 Y CA 1.697 59.917 58.100 0.199 0.000 1.202 89 Y CB -0.312 38.253 38.460 0.175 0.000 0.990 89 Y HN 0.842 nan 8.280 nan 0.000 0.537 90 N N 0.011 118.922 118.700 0.352 0.000 2.273 90 N HA 0.245 4.985 4.740 -0.000 0.000 0.231 90 N C 0.077 175.765 175.510 0.296 0.000 1.134 90 N CA 0.221 53.441 53.050 0.282 0.000 0.856 90 N CB -0.260 38.379 38.487 0.253 0.000 1.068 90 N HN 0.015 nan 8.380 nan 0.000 0.510 91 A N 1.148 124.100 122.820 0.219 0.000 2.462 91 A HA 0.413 4.733 4.320 -0.000 0.000 0.243 91 A C 1.090 178.614 177.584 -0.099 0.000 1.076 91 A CA -0.515 51.463 52.037 -0.099 0.000 0.773 91 A CB -0.104 18.803 19.000 -0.155 0.000 1.010 91 A HN 0.516 nan 8.150 nan 0.000 0.493 92 I N -0.045 120.420 120.570 -0.174 0.000 4.147 92 I HA 0.309 4.479 4.170 -0.000 0.000 0.329 92 I C 0.311 176.354 176.117 -0.123 0.000 1.424 92 I CA 0.210 61.449 61.300 -0.102 0.000 1.127 92 I CB -0.002 37.970 38.000 -0.048 0.000 1.128 92 I HN 0.442 nan 8.210 nan 0.000 0.417 93 S N -0.113 115.479 115.700 -0.179 0.000 2.588 93 S HA 0.490 4.960 4.470 -0.000 0.000 0.275 93 S C -0.618 173.890 174.600 -0.153 0.000 1.130 93 S CA -0.903 57.210 58.200 -0.146 0.000 0.855 93 S CB 1.905 65.023 63.200 -0.135 0.000 1.116 93 S HN 0.155 nan 8.310 nan 0.000 0.472 94 K N 2.050 122.380 120.400 -0.117 0.000 2.489 94 K HA 0.182 4.502 4.320 -0.000 0.000 0.278 94 K C -2.306 174.234 176.600 -0.100 0.000 1.000 94 K CA -1.164 55.059 56.287 -0.107 0.000 1.012 94 K CB 0.025 32.473 32.500 -0.086 0.000 0.903 94 K HN 0.484 nan 8.250 nan 0.000 0.485 95 P HA -0.034 nan 4.420 nan 0.000 0.266 95 P C -0.859 176.396 177.300 -0.074 0.000 1.215 95 P CA 0.297 63.356 63.100 -0.069 0.000 0.763 95 P CB 0.406 32.087 31.700 -0.032 0.000 0.806 96 E N 3.303 123.453 120.200 -0.084 0.000 2.001 96 E HA 0.226 4.575 4.350 -0.000 0.000 0.279 96 E C -0.716 175.831 176.600 -0.087 0.000 1.045 96 E CA -0.719 55.638 56.400 -0.072 0.000 0.833 96 E CB 0.461 30.125 29.700 -0.061 0.000 1.077 96 E HN 0.146 nan 8.360 nan 0.000 0.397 97 V N 7.058 126.929 119.914 -0.070 0.000 2.470 97 V HA 0.005 4.125 4.120 -0.000 0.000 0.276 97 V C 1.220 177.278 176.094 -0.060 0.000 1.040 97 V CA 0.174 62.430 62.300 -0.073 0.000 1.008 97 V CB 0.900 32.704 31.823 -0.032 0.000 0.990 97 V HN 0.806 nan 8.190 nan 0.000 0.477 98 L N 3.881 125.061 121.223 -0.073 0.000 2.477 98 L HA 0.126 4.466 4.340 -0.000 0.000 0.220 98 L C 1.170 178.011 176.870 -0.049 0.000 1.106 98 L CA 0.382 55.192 54.840 -0.051 0.000 0.851 98 L CB -0.119 41.916 42.059 -0.041 0.000 0.994 98 L HN 0.820 nan 8.230 nan 0.000 0.462 99 T N -3.258 111.257 114.554 -0.065 0.000 2.950 99 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 99 T C -2.593 172.087 174.700 -0.034 0.000 1.035 99 T CA -2.154 59.905 62.100 -0.068 0.000 1.028 99 T CB 1.195 69.985 68.868 -0.129 0.000 1.109 99 T HN -0.272 nan 8.240 nan 0.000 0.514 100 P HA 0.078 nan 4.420 nan 0.000 0.262 100 P C -0.138 177.184 177.300 0.036 0.000 1.182 100 P CA -0.021 63.075 63.100 -0.006 0.000 0.761 100 P CB 0.213 31.903 31.700 -0.018 0.000 0.795 101 Q N 2.806 122.633 119.800 0.045 0.000 3.181 101 Q HA 0.211 4.551 4.340 -0.000 0.000 0.293 101 Q C -0.335 175.677 176.000 0.021 0.000 1.406 101 Q CA 0.180 56.033 55.803 0.084 0.000 1.026 101 Q CB -0.220 28.536 28.738 0.029 0.000 1.630 101 Q HN 0.479 nan 8.270 nan 0.000 0.553 102 L N 0.071 121.334 121.223 0.068 0.000 2.354 102 L HA 0.796 5.136 4.340 -0.000 0.000 0.269 102 L C -0.322 176.591 176.870 0.071 0.000 1.005 102 L CA -0.973 53.875 54.840 0.013 0.000 0.819 102 L CB 1.883 43.945 42.059 0.007 0.000 1.311 102 L HN 0.192 nan 8.230 nan 0.000 0.423 103 A N 1.960 124.779 122.820 -0.001 0.000 2.350 103 A HA 0.854 5.174 4.320 -0.000 0.000 0.318 103 A C -0.938 176.647 177.584 0.001 0.000 1.132 103 A CA -0.640 51.425 52.037 0.046 0.000 0.811 103 A CB 1.722 20.701 19.000 -0.035 0.000 1.313 103 A HN 0.668 nan 8.150 nan 0.000 0.454 104 R N 0.320 120.812 120.500 -0.013 0.000 2.294 104 R HA 0.582 4.922 4.340 -0.000 0.000 0.319 104 R C -1.543 174.731 176.300 -0.043 0.000 0.984 104 R CA -0.090 55.999 56.100 -0.018 0.000 0.861 104 R CB 1.031 31.317 30.300 -0.023 0.000 1.104 104 R HN 0.450 nan 8.270 nan 0.000 0.451 105 V N 5.466 125.391 119.914 0.018 0.000 2.459 105 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 105 V C -0.285 175.884 176.094 0.124 0.000 1.029 105 V CA -0.864 61.464 62.300 0.047 0.000 0.874 105 V CB 1.817 33.716 31.823 0.127 0.000 0.985 105 V HN 0.520 nan 8.190 nan 0.000 0.438 106 V N 3.593 123.494 119.914 -0.021 0.000 2.716 106 V HA 0.245 4.365 4.120 -0.000 0.000 0.304 106 V C 1.464 177.279 176.094 -0.465 0.000 1.053 106 V CA 0.299 62.518 62.300 -0.135 0.000 0.984 106 V CB 1.810 33.545 31.823 -0.147 0.000 1.021 106 V HN 1.055 nan 8.190 nan 0.000 0.467 107 S N 1.160 116.304 115.700 -0.927 0.000 2.469 107 S HA -0.170 4.300 4.470 -0.000 0.000 0.238 107 S C 1.086 175.175 174.600 -0.851 0.000 0.998 107 S CA 1.239 58.375 58.200 -1.773 0.000 0.957 107 S CB -0.477 61.691 63.200 -1.720 0.000 0.764 107 S HN 0.966 nan 8.310 nan 0.000 0.514 108 D N 0.102 120.220 120.400 -0.470 0.000 2.340 108 D HA 0.264 4.904 4.640 -0.000 0.000 0.220 108 D C 1.379 177.568 176.300 -0.186 0.000 1.039 108 D CA 0.545 54.382 54.000 -0.271 0.000 0.866 108 D CB -0.546 40.139 40.800 -0.191 0.000 0.913 108 D HN 0.570 nan 8.370 nan 0.000 0.523 109 G N -0.097 108.587 108.800 -0.192 0.000 2.176 109 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.232 109 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.232 109 G C 0.005 174.837 174.900 -0.113 0.000 0.986 109 G CA -0.042 45.001 45.100 -0.095 0.000 0.643 109 G HN 0.415 nan 8.290 nan 0.000 0.522 110 E N 0.178 120.289 120.200 -0.148 0.000 2.360 110 E HA 0.517 4.866 4.350 -0.000 0.000 0.269 110 E C 0.245 176.683 176.600 -0.271 0.000 1.022 110 E CA 0.043 56.331 56.400 -0.187 0.000 0.887 110 E CB 1.242 30.857 29.700 -0.142 0.000 0.990 110 E HN 0.324 nan 8.360 nan 0.000 0.426 111 V N 5.290 124.905 119.914 -0.499 0.000 2.495 111 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 111 V C -0.642 175.073 176.094 -0.632 0.000 1.031 111 V CA -0.842 61.038 62.300 -0.700 0.000 0.871 111 V CB 1.240 32.281 31.823 -1.304 0.000 0.988 111 V HN 0.467 nan 8.190 nan 0.000 0.432 112 L N 5.100 126.112 121.223 -0.352 0.000 2.372 112 L HA 0.568 4.907 4.340 -0.000 0.000 0.273 112 L C -1.261 175.595 176.870 -0.024 0.000 0.989 112 L CA -0.556 54.184 54.840 -0.167 0.000 0.841 112 L CB 1.238 43.239 42.059 -0.098 0.000 1.225 112 L HN 0.588 nan 8.230 nan 0.000 0.414 113 Y N 4.776 125.023 120.300 -0.087 0.000 2.326 113 Y HA 0.619 5.169 4.550 -0.000 0.000 0.331 113 Y C -0.677 175.237 175.900 0.025 0.000 0.962 113 Y CA -1.541 56.570 58.100 0.018 0.000 1.167 113 Y CB 1.983 40.559 38.460 0.193 0.000 1.148 113 Y HN 0.659 nan 8.280 nan 0.000 0.463 114 M N 10.445 129.850 119.600 -0.325 0.000 2.126 114 M HA 0.381 4.861 4.480 -0.000 0.000 0.217 114 M C -2.857 173.115 176.300 -0.546 0.000 0.873 114 M CA -1.805 53.253 55.300 -0.403 0.000 0.707 114 M CB 0.708 33.132 32.600 -0.293 0.000 1.515 114 M HN 0.361 nan 8.290 nan 0.000 0.369 115 P HA 0.103 nan 4.420 nan 0.000 0.275 115 P C -0.713 176.386 177.300 -0.334 0.000 1.228 115 P CA -0.037 62.765 63.100 -0.498 0.000 0.786 115 P CB 1.274 32.669 31.700 -0.508 0.000 0.927 116 S N 2.475 118.019 115.700 -0.260 0.000 2.452 116 S HA 0.448 4.918 4.470 -0.000 0.000 0.284 116 S C -0.158 174.320 174.600 -0.203 0.000 1.171 116 S CA -0.668 57.466 58.200 -0.111 0.000 1.064 116 S CB -0.711 62.504 63.200 0.025 0.000 0.967 116 S HN 0.241 nan 8.310 nan 0.000 0.484 117 I N 4.743 125.070 120.570 -0.405 0.000 2.474 117 I HA 0.496 4.665 4.170 -0.000 0.000 0.294 117 I C 0.256 176.092 176.117 -0.467 0.000 1.005 117 I CA -0.754 60.244 61.300 -0.503 0.000 1.113 117 I CB 1.820 39.369 38.000 -0.752 0.000 1.289 117 I HN 0.493 nan 8.210 nan 0.000 0.436 118 R N 5.518 125.889 120.500 -0.215 0.000 2.393 118 R HA 0.572 4.912 4.340 -0.000 0.000 0.310 118 R C -1.089 175.182 176.300 -0.047 0.000 0.968 118 R CA -0.347 55.704 56.100 -0.081 0.000 0.867 118 R CB 1.452 31.733 30.300 -0.032 0.000 1.124 118 R HN 0.716 nan 8.270 nan 0.000 0.450 119 Q N 2.861 122.694 119.800 0.056 0.000 2.472 119 Q HA 0.343 4.683 4.340 -0.000 0.000 0.281 119 Q C -1.437 174.453 176.000 -0.183 0.000 0.997 119 Q CA -0.867 54.885 55.803 -0.086 0.000 0.828 119 Q CB 2.049 30.748 28.738 -0.066 0.000 1.443 119 Q HN 0.586 nan 8.270 nan 0.000 0.390 120 R N 1.510 121.791 120.500 -0.364 0.000 2.474 120 R HA 0.618 4.958 4.340 -0.000 0.000 0.295 120 R C -1.110 174.843 176.300 -0.578 0.000 0.980 120 R CA -0.297 55.633 56.100 -0.284 0.000 0.934 120 R CB 1.074 31.299 30.300 -0.124 0.000 1.101 120 R HN 0.331 nan 8.270 nan 0.000 0.469 121 F N -0.394 119.581 119.950 0.041 0.000 2.565 121 F HA 0.274 4.801 4.527 -0.000 0.000 0.313 121 F C 0.325 176.143 175.800 0.030 0.000 1.091 121 F CA -0.843 57.178 58.000 0.036 0.000 0.915 121 F CB 2.321 41.336 39.000 0.024 0.000 1.208 121 F HN 0.322 nan 8.300 nan 0.000 0.453 122 S N 2.858 118.691 115.700 0.223 0.000 2.411 122 S HA 0.731 5.201 4.470 -0.000 0.000 0.294 122 S C -0.590 174.101 174.600 0.152 0.000 1.115 122 S CA -0.293 57.995 58.200 0.148 0.000 1.071 122 S CB -0.407 62.856 63.200 0.106 0.000 0.967 122 S HN 0.860 nan 8.310 nan 0.000 0.488 123 c N 2.466 121.139 118.600 0.121 0.000 3.314 123 c HA 0.594 5.164 4.570 -0.000 0.000 0.344 123 c C -0.689 173.445 174.090 0.073 0.000 1.461 123 c CA -1.048 55.334 56.329 0.089 0.000 1.249 123 c CB 0.484 43.035 42.510 0.068 0.000 1.632 123 c HN 0.633 nan 8.230 nan 0.000 0.452 124 D N 0.713 121.145 120.400 0.053 0.000 2.363 124 D HA 0.326 4.966 4.640 -0.000 0.000 0.263 124 D C 0.820 177.143 176.300 0.039 0.000 1.258 124 D CA 0.268 54.290 54.000 0.036 0.000 0.907 124 D CB 1.033 41.842 40.800 0.016 0.000 1.107 124 D HN 0.471 nan 8.370 nan 0.000 0.495 125 V N 2.586 122.521 119.914 0.035 0.000 3.621 125 V HA -0.011 4.109 4.120 -0.000 0.000 0.285 125 V C 0.999 177.067 176.094 -0.043 0.000 1.346 125 V CA 0.134 62.448 62.300 0.023 0.000 1.104 125 V CB -0.436 31.431 31.823 0.075 0.000 0.913 125 V HN 0.615 nan 8.190 nan 0.000 0.432 126 S N 1.389 117.069 115.700 -0.032 0.000 2.552 126 S HA 0.388 4.858 4.470 -0.000 0.000 0.289 126 S C 1.338 175.890 174.600 -0.080 0.000 1.304 126 S CA 0.568 58.743 58.200 -0.041 0.000 1.063 126 S CB 0.704 63.890 63.200 -0.024 0.000 0.848 126 S HN 1.379 nan 8.310 nan 0.000 0.499 127 G N 1.324 110.079 108.800 -0.074 0.000 2.159 127 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.256 127 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.256 127 G C 0.620 175.435 174.900 -0.142 0.000 0.977 127 G CA 0.210 45.255 45.100 -0.093 0.000 0.652 127 G HN 1.448 nan 8.290 nan 0.000 0.531 128 V N 0.475 120.285 119.914 -0.174 0.000 2.453 128 V HA -0.065 4.055 4.120 -0.000 0.000 0.252 128 V C 1.806 177.840 176.094 -0.099 0.000 1.068 128 V CA 3.019 65.173 62.300 -0.244 0.000 1.070 128 V CB -0.011 31.701 31.823 -0.185 0.000 0.664 128 V HN 0.433 nan 8.190 nan 0.000 0.461 129 D N 0.007 120.381 120.400 -0.042 0.000 2.587 129 D HA 0.161 4.801 4.640 -0.000 0.000 0.233 129 D C 0.464 176.745 176.300 -0.032 0.000 1.213 129 D CA 0.539 54.530 54.000 -0.016 0.000 0.827 129 D CB -0.194 40.609 40.800 0.005 0.000 1.006 129 D HN 0.728 nan 8.370 nan 0.000 0.490 130 T N -4.270 110.252 114.554 -0.053 0.000 2.927 130 T HA 0.342 4.691 4.350 -0.000 0.000 0.286 130 T C 1.149 175.818 174.700 -0.053 0.000 1.040 130 T CA -0.672 61.399 62.100 -0.048 0.000 1.010 130 T CB 1.751 70.588 68.868 -0.051 0.000 1.177 130 T HN -0.162 nan 8.240 nan 0.000 0.546 131 E N 0.262 120.436 120.200 -0.043 0.000 2.150 131 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 131 E C 2.083 178.653 176.600 -0.051 0.000 0.985 131 E CA 0.986 57.362 56.400 -0.040 0.000 0.814 131 E CB -0.096 29.585 29.700 -0.031 0.000 0.752 131 E HN 0.632 nan 8.360 nan 0.000 0.466 132 S N -0.512 115.153 115.700 -0.057 0.000 2.406 132 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 132 S C 0.902 175.444 174.600 -0.096 0.000 1.020 132 S CA 0.622 58.783 58.200 -0.065 0.000 0.965 132 S CB 0.037 63.202 63.200 -0.058 0.000 0.798 132 S HN 0.551 nan 8.310 nan 0.000 0.488 133 G N 0.677 109.403 108.800 -0.123 0.000 2.760 133 G HA2 0.123 4.083 3.960 -0.000 0.000 0.246 133 G HA3 0.123 4.083 3.960 -0.000 0.000 0.246 133 G C -0.337 174.409 174.900 -0.257 0.000 1.359 133 G CA -0.692 44.283 45.100 -0.208 0.000 0.861 133 G HN 0.824 nan 8.290 nan 0.000 0.541 134 A N -0.896 121.648 122.820 -0.460 0.000 2.295 134 A HA 0.874 5.194 4.320 -0.000 0.000 0.318 134 A C 0.406 177.829 177.584 -0.268 0.000 1.134 134 A CA 0.590 52.387 52.037 -0.400 0.000 0.827 134 A CB 1.291 19.941 19.000 -0.583 0.000 1.136 134 A HN 1.572 nan 8.150 nan 0.000 0.493 135 T N 1.374 115.863 114.554 -0.109 0.000 2.912 135 T HA 0.318 4.668 4.350 -0.000 0.000 0.326 135 T C -0.697 174.013 174.700 0.016 0.000 1.080 135 T CA -0.158 61.924 62.100 -0.030 0.000 1.000 135 T CB 0.220 69.064 68.868 -0.040 0.000 1.008 135 T HN 0.756 nan 8.240 nan 0.000 0.473 136 c N 5.676 124.320 118.600 0.072 0.000 2.325 136 c HA 0.549 5.119 4.570 -0.000 0.000 0.347 136 c C 0.368 174.417 174.090 -0.068 0.000 1.263 136 c CA -0.773 55.572 56.329 0.026 0.000 1.806 136 c CB -0.847 41.691 42.510 0.046 0.000 2.405 136 c HN 0.819 nan 8.230 nan 0.000 0.537 137 R N 5.406 125.874 120.500 -0.054 0.000 2.294 137 R HA 0.644 4.984 4.340 -0.000 0.000 0.319 137 R C -0.925 175.305 176.300 -0.115 0.000 0.984 137 R CA -0.241 55.816 56.100 -0.071 0.000 0.861 137 R CB 1.178 31.464 30.300 -0.023 0.000 1.104 137 R HN 0.700 nan 8.270 nan 0.000 0.451 138 I N 3.006 123.464 120.570 -0.188 0.000 2.406 138 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 138 I C -0.199 175.813 176.117 -0.174 0.000 0.999 138 I CA -0.625 60.512 61.300 -0.271 0.000 1.124 138 I CB 1.765 39.399 38.000 -0.610 0.000 1.289 138 I HN 0.304 nan 8.210 nan 0.000 0.441 139 K N 7.207 127.535 120.400 -0.121 0.000 2.265 139 K HA 0.656 4.976 4.320 -0.000 0.000 0.267 139 K C -1.002 175.358 176.600 -0.401 0.000 0.994 139 K CA -0.470 55.688 56.287 -0.214 0.000 0.860 139 K CB 1.919 34.341 32.500 -0.130 0.000 1.099 139 K HN 0.472 nan 8.250 nan 0.000 0.448 140 I N 1.953 122.304 120.570 -0.365 0.000 2.418 140 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 140 I C 0.220 176.175 176.117 -0.270 0.000 1.008 140 I CA -0.492 60.634 61.300 -0.290 0.000 1.104 140 I CB 2.079 40.017 38.000 -0.103 0.000 1.264 140 I HN 0.699 nan 8.210 nan 0.000 0.438 141 G N 2.763 111.438 108.800 -0.209 0.000 2.682 141 G HA2 0.414 4.374 3.960 -0.000 0.000 0.290 141 G HA3 0.414 4.374 3.960 -0.000 0.000 0.290 141 G C -1.320 173.769 174.900 0.315 0.000 1.425 141 G CA -0.583 44.582 45.100 0.108 0.000 0.807 141 G HN 0.437 nan 8.290 nan 0.000 0.482 142 S N -0.304 115.594 115.700 0.330 0.000 2.537 142 S HA 0.035 4.504 4.470 -0.000 0.000 0.286 142 S C 1.003 175.851 174.600 0.413 0.000 1.299 142 S CA -0.278 58.133 58.200 0.352 0.000 1.067 142 S CB 0.177 63.589 63.200 0.352 0.000 0.864 142 S HN 0.566 nan 8.310 nan 0.000 0.494 143 W N 3.795 125.180 121.300 0.142 0.000 2.436 143 W HA -0.086 4.574 4.660 -0.000 0.000 0.284 143 W C 1.641 178.148 176.519 -0.019 0.000 1.225 143 W CA 1.545 58.911 57.345 0.036 0.000 1.271 143 W CB -0.144 29.316 29.460 0.001 0.000 1.114 143 W HN 0.925 nan 8.180 nan 0.000 0.559 144 T N -4.335 110.260 114.554 0.069 0.000 3.016 144 T HA 0.163 4.513 4.350 -0.000 0.000 0.271 144 T C 0.054 174.731 174.700 -0.038 0.000 0.968 144 T CA -0.128 61.932 62.100 -0.066 0.000 0.891 144 T CB -0.308 68.483 68.868 -0.129 0.000 1.149 144 T HN -0.112 nan 8.240 nan 0.000 0.524 145 H N 2.941 122.148 119.070 0.228 0.000 2.519 145 H HA 0.403 4.958 4.556 -0.000 0.000 0.316 145 H C 0.282 175.613 175.328 0.006 0.000 1.065 145 H CA -0.576 55.506 56.048 0.057 0.000 1.264 145 H CB 0.976 30.765 29.762 0.045 0.000 1.413 145 H HN 0.627 nan 8.280 nan 0.000 0.465 146 H N -0.158 118.879 119.070 -0.056 0.000 2.408 146 H HA 0.066 4.622 4.556 -0.000 0.000 0.352 146 H C 1.319 176.541 175.328 -0.178 0.000 1.607 146 H CA -0.119 55.621 56.048 -0.514 0.000 1.445 146 H CB 0.363 29.702 29.762 -0.704 0.000 1.664 146 H HN 0.428 nan 8.280 nan 0.000 0.605 147 S N -0.917 114.816 115.700 0.055 0.000 2.447 147 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 147 S C 1.606 176.263 174.600 0.095 0.000 1.006 147 S CA 0.680 58.918 58.200 0.063 0.000 0.957 147 S CB -0.308 62.907 63.200 0.026 0.000 0.773 147 S HN 0.635 nan 8.310 nan 0.000 0.507 148 R N 0.763 121.395 120.500 0.221 0.000 2.275 148 R HA 0.188 4.528 4.340 -0.000 0.000 0.199 148 R C 1.686 178.001 176.300 0.025 0.000 0.989 148 R CA 0.999 57.180 56.100 0.136 0.000 1.016 148 R CB -0.020 30.405 30.300 0.209 0.000 0.918 148 R HN 0.631 nan 8.270 nan 0.000 0.473 149 E N -0.246 119.914 120.200 -0.066 0.000 2.306 149 E HA 0.216 4.566 4.350 -0.000 0.000 0.201 149 E C 0.165 176.690 176.600 -0.125 0.000 0.874 149 E CA 0.322 56.632 56.400 -0.150 0.000 0.972 149 E CB 0.862 30.425 29.700 -0.228 0.000 0.957 149 E HN 0.058 nan 8.360 nan 0.000 0.492 150 I N 1.770 122.320 120.570 -0.034 0.000 2.478 150 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 150 I C -0.618 175.540 176.117 0.068 0.000 1.042 150 I CA -0.731 60.588 61.300 0.031 0.000 1.067 150 I CB 2.043 40.106 38.000 0.105 0.000 1.233 150 I HN -0.025 nan 8.210 nan 0.000 0.431 151 S N 5.848 121.588 115.700 0.067 0.000 2.525 151 S HA 0.773 5.243 4.470 -0.000 0.000 0.290 151 S C -0.702 173.955 174.600 0.095 0.000 1.152 151 S CA -0.627 57.620 58.200 0.077 0.000 1.072 151 S CB 2.123 65.359 63.200 0.060 0.000 1.027 151 S HN 0.293 nan 8.310 nan 0.000 0.500 152 V N 2.421 122.392 119.914 0.096 0.000 2.540 152 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 152 V C -1.164 174.977 176.094 0.078 0.000 1.035 152 V CA -0.565 61.793 62.300 0.096 0.000 0.873 152 V CB 1.745 33.628 31.823 0.101 0.000 0.992 152 V HN 1.027 nan 8.190 nan 0.000 0.428 153 D N 5.174 125.620 120.400 0.077 0.000 2.819 153 D HA 0.485 5.125 4.640 -0.000 0.000 0.232 153 D C -2.863 173.472 176.300 0.058 0.000 1.160 153 D CA -1.066 52.971 54.000 0.062 0.000 0.858 153 D CB 2.842 43.679 40.800 0.062 0.000 1.610 153 D HN 0.307 nan 8.370 nan 0.000 0.481 154 P HA 0.088 nan 4.420 nan 0.000 0.276 154 P C -0.282 177.045 177.300 0.045 0.000 1.235 154 P CA -0.289 62.834 63.100 0.039 0.000 0.772 154 P CB 0.473 32.190 31.700 0.028 0.000 0.871 155 T N 2.152 116.737 114.554 0.051 0.000 2.855 155 T HA 0.080 4.430 4.350 -0.000 0.000 0.322 155 T C 0.541 175.267 174.700 0.044 0.000 1.088 155 T CA 0.071 62.203 62.100 0.053 0.000 1.104 155 T CB -0.566 68.339 68.868 0.062 0.000 0.996 155 T HN 0.410 nan 8.240 nan 0.000 0.549 156 T N 1.831 116.409 114.554 0.041 0.000 2.888 156 T HA 0.159 4.509 4.350 -0.000 0.000 0.301 156 T C 0.164 174.887 174.700 0.038 0.000 1.001 156 T CA -0.482 61.638 62.100 0.034 0.000 1.147 156 T CB 0.417 69.303 68.868 0.029 0.000 0.931 156 T HN 0.598 nan 8.240 nan 0.000 0.541 157 E N 2.202 122.421 120.200 0.032 0.000 2.046 157 E HA 0.162 4.511 4.350 -0.000 0.000 0.279 157 E C 0.490 177.106 176.600 0.027 0.000 0.989 157 E CA -0.389 56.031 56.400 0.033 0.000 0.798 157 E CB 0.307 30.023 29.700 0.027 0.000 1.086 157 E HN 0.551 nan 8.360 nan 0.000 0.399 158 N N 1.381 120.101 118.700 0.034 0.000 2.499 158 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 158 N C 0.296 175.814 175.510 0.013 0.000 1.034 158 N CA 0.278 53.343 53.050 0.025 0.000 0.882 158 N CB 0.459 38.966 38.487 0.033 0.000 1.125 158 N HN 0.394 nan 8.380 nan 0.000 0.436 159 S N 0.556 116.265 115.700 0.015 0.000 2.610 159 S HA 0.189 4.659 4.470 -0.000 0.000 0.273 159 S C -0.264 174.311 174.600 -0.043 0.000 1.274 159 S CA -0.805 57.379 58.200 -0.027 0.000 1.023 159 S CB 1.915 65.080 63.200 -0.059 0.000 0.962 159 S HN 0.130 nan 8.310 nan 0.000 0.523 160 D N 0.166 120.523 120.400 -0.072 0.000 2.449 160 D HA 0.039 4.679 4.640 -0.000 0.000 0.236 160 D C 0.526 176.779 176.300 -0.078 0.000 1.149 160 D CA -0.019 53.940 54.000 -0.068 0.000 0.878 160 D CB 0.472 41.227 40.800 -0.076 0.000 1.198 160 D HN 0.493 nan 8.370 nan 0.000 0.446 161 D N 1.547 121.917 120.400 -0.050 0.000 2.351 161 D HA -0.094 4.545 4.640 -0.000 0.000 0.216 161 D C 0.747 177.022 176.300 -0.040 0.000 0.968 161 D CA 0.809 54.791 54.000 -0.029 0.000 0.899 161 D CB 0.109 40.889 40.800 -0.034 0.000 0.907 161 D HN 0.189 nan 8.370 nan 0.000 0.514 162 S N -0.118 115.542 115.700 -0.066 0.000 2.578 162 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 162 S C 1.455 176.012 174.600 -0.071 0.000 0.994 162 S CA -0.469 57.721 58.200 -0.016 0.000 0.956 162 S CB 1.051 64.246 63.200 -0.008 0.000 0.870 162 S HN 0.178 nan 8.310 nan 0.000 0.494 163 E N 0.867 120.920 120.200 -0.246 0.000 2.147 163 E HA -0.202 4.148 4.350 -0.000 0.000 0.199 163 E C 0.129 176.414 176.600 -0.524 0.000 1.005 163 E CA 1.426 57.534 56.400 -0.487 0.000 0.810 163 E CB -0.003 29.205 29.700 -0.819 0.000 0.736 163 E HN 0.669 nan 8.360 nan 0.000 0.460 164 Y N -2.082 118.172 120.300 -0.077 0.000 2.612 164 Y HA 0.205 4.755 4.550 -0.000 0.000 0.250 164 Y C -0.037 175.791 175.900 -0.120 0.000 1.175 164 Y CA -0.729 57.256 58.100 -0.192 0.000 1.205 164 Y CB 0.012 38.121 38.460 -0.585 0.000 1.201 164 Y HN -0.092 nan 8.280 nan 0.000 0.532 165 F N 1.247 121.162 119.950 -0.059 0.000 2.456 165 F HA 0.367 4.893 4.527 -0.000 0.000 0.358 165 F C 0.943 176.726 175.800 -0.028 0.000 1.095 165 F CA -0.759 57.224 58.000 -0.028 0.000 1.216 165 F CB 0.785 39.779 39.000 -0.010 0.000 1.125 165 F HN -0.176 nan 8.300 nan 0.000 0.549 166 S N 4.664 119.949 115.700 -0.693 0.000 2.544 166 S HA -0.028 4.442 4.470 -0.000 0.000 0.290 166 S C 1.123 175.478 174.600 -0.408 0.000 1.276 166 S CA -0.103 57.814 58.200 -0.471 0.000 1.075 166 S CB 0.308 63.265 63.200 -0.404 0.000 0.849 166 S HN 0.826 nan 8.310 nan 0.000 0.494 167 Q N 3.962 123.543 119.800 -0.366 0.000 2.436 167 Q HA -0.089 4.251 4.340 -0.000 0.000 0.209 167 Q C 0.223 175.990 176.000 -0.387 0.000 0.965 167 Q CA 1.382 56.959 55.803 -0.377 0.000 0.910 167 Q CB -0.233 28.192 28.738 -0.523 0.000 0.980 167 Q HN 0.890 nan 8.270 nan 0.000 0.491 168 Y N 0.658 120.923 120.300 -0.059 0.000 2.462 168 Y HA 0.274 4.824 4.550 -0.000 0.000 0.261 168 Y C 0.997 176.877 175.900 -0.033 0.000 1.146 168 Y CA -0.558 57.519 58.100 -0.037 0.000 1.283 168 Y CB 0.410 38.848 38.460 -0.036 0.000 1.090 168 Y HN 0.030 nan 8.280 nan 0.000 0.526 169 S N 0.716 116.438 115.700 0.037 0.000 2.563 169 S HA -0.003 4.467 4.470 -0.000 0.000 0.284 169 S C 1.536 176.201 174.600 0.109 0.000 1.331 169 S CA -0.339 57.915 58.200 0.090 0.000 1.047 169 S CB 0.669 63.909 63.200 0.068 0.000 0.859 169 S HN 0.456 nan 8.310 nan 0.000 0.514 170 R N 1.690 122.216 120.500 0.043 0.000 2.237 170 R HA 0.031 4.370 4.340 -0.000 0.000 0.219 170 R C -0.297 175.754 176.300 -0.414 0.000 1.080 170 R CA 0.896 56.840 56.100 -0.259 0.000 0.995 170 R CB -0.038 29.952 30.300 -0.517 0.000 0.875 170 R HN 0.551 nan 8.270 nan 0.000 0.462 171 F N 0.008 120.088 119.950 0.217 0.000 2.541 171 F HA 0.283 4.810 4.527 -0.000 0.000 0.331 171 F C 0.206 176.190 175.800 0.306 0.000 1.057 171 F CA -1.181 56.978 58.000 0.265 0.000 0.975 171 F CB 1.202 40.413 39.000 0.352 0.000 1.246 171 F HN -0.099 nan 8.300 nan 0.000 0.484 172 E N 0.484 120.906 120.200 0.369 0.000 2.317 172 E HA 0.608 4.958 4.350 -0.000 0.000 0.270 172 E C -1.582 174.995 176.600 -0.038 0.000 0.885 172 E CA -0.802 55.692 56.400 0.157 0.000 0.760 172 E CB 2.478 32.242 29.700 0.107 0.000 1.227 172 E HN 0.518 nan 8.360 nan 0.000 0.434 173 I N 3.200 123.594 120.570 -0.294 0.000 2.342 173 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 173 I C 0.783 176.809 176.117 -0.151 0.000 1.010 173 I CA -0.420 60.694 61.300 -0.310 0.000 1.308 173 I CB 0.934 38.609 38.000 -0.541 0.000 1.400 173 I HN 0.585 nan 8.210 nan 0.000 0.488 174 L N 3.938 125.101 121.223 -0.100 0.000 2.286 174 L HA 0.278 4.618 4.340 -0.000 0.000 0.203 174 L C 0.103 176.930 176.870 -0.072 0.000 1.068 174 L CA 0.695 55.492 54.840 -0.072 0.000 0.811 174 L CB 0.057 42.081 42.059 -0.058 0.000 0.989 174 L HN 0.591 nan 8.230 nan 0.000 0.467 175 D N -1.730 118.621 120.400 -0.081 0.000 2.706 175 D HA 0.431 5.071 4.640 -0.000 0.000 0.225 175 D C -1.506 174.749 176.300 -0.074 0.000 1.241 175 D CA -0.149 53.811 54.000 -0.066 0.000 0.784 175 D CB 2.618 43.389 40.800 -0.048 0.000 1.521 175 D HN -0.323 nan 8.370 nan 0.000 0.461 176 V N 2.160 122.047 119.914 -0.045 0.000 2.531 176 V HA 0.706 4.826 4.120 -0.000 0.000 0.301 176 V C -0.193 175.903 176.094 0.004 0.000 1.034 176 V CA -0.569 61.722 62.300 -0.015 0.000 0.865 176 V CB 1.797 33.655 31.823 0.059 0.000 0.995 176 V HN 0.756 nan 8.190 nan 0.000 0.424 177 T N 2.193 116.748 114.554 0.002 0.000 2.887 177 T HA 0.760 5.110 4.350 -0.000 0.000 0.288 177 T C -0.881 173.824 174.700 0.009 0.000 1.021 177 T CA -0.897 61.205 62.100 0.005 0.000 1.000 177 T CB 2.052 70.917 68.868 -0.005 0.000 1.034 177 T HN 0.580 nan 8.240 nan 0.000 0.467 178 Q N 1.423 121.229 119.800 0.010 0.000 2.340 178 Q HA 0.599 4.938 4.340 -0.000 0.000 0.268 178 Q C -0.905 175.100 176.000 0.008 0.000 1.031 178 Q CA -1.055 54.753 55.803 0.007 0.000 0.804 178 Q CB 2.789 31.532 28.738 0.010 0.000 1.286 178 Q HN 0.849 nan 8.270 nan 0.000 0.448 179 K N 0.615 121.019 120.400 0.007 0.000 2.532 179 K HA 0.534 4.854 4.320 -0.000 0.000 0.265 179 K C -1.441 175.169 176.600 0.017 0.000 0.948 179 K CA -1.075 55.219 56.287 0.012 0.000 0.842 179 K CB 2.365 34.872 32.500 0.011 0.000 1.392 179 K HN 0.458 nan 8.250 nan 0.000 0.436 180 K N 1.950 122.365 120.400 0.025 0.000 2.118 180 K HA 0.363 4.683 4.320 -0.000 0.000 0.254 180 K C -0.995 175.629 176.600 0.041 0.000 0.961 180 K CA -0.660 55.648 56.287 0.035 0.000 0.876 180 K CB 1.161 33.685 32.500 0.040 0.000 1.077 180 K HN 0.683 nan 8.250 nan 0.000 0.440 181 N N 0.619 119.355 118.700 0.060 0.000 2.321 181 N HA 0.208 4.948 4.740 -0.000 0.000 0.290 181 N C -1.582 173.979 175.510 0.084 0.000 1.212 181 N CA -0.740 52.349 53.050 0.066 0.000 0.767 181 N CB 2.212 40.748 38.487 0.082 0.000 1.494 181 N HN 0.514 nan 8.380 nan 0.000 0.479 182 S N 0.675 116.409 115.700 0.057 0.000 2.640 182 S HA 0.509 4.979 4.470 -0.000 0.000 0.320 182 S C -0.797 173.804 174.600 0.002 0.000 1.097 182 S CA -0.555 57.678 58.200 0.054 0.000 1.092 182 S CB 0.400 63.617 63.200 0.028 0.000 0.988 182 S HN 0.252 nan 8.310 nan 0.000 0.470 183 V N 4.119 124.026 119.914 -0.012 0.000 2.448 183 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 183 V C 0.278 176.159 176.094 -0.354 0.000 1.025 183 V CA -0.843 61.295 62.300 -0.270 0.000 0.859 183 V CB 1.749 33.242 31.823 -0.551 0.000 0.988 183 V HN 0.755 nan 8.190 nan 0.000 0.431 184 T N 5.048 119.418 114.554 -0.305 0.000 2.794 184 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 184 T C -0.492 173.949 174.700 -0.432 0.000 0.949 184 T CA 0.273 62.244 62.100 -0.216 0.000 1.101 184 T CB 0.091 68.899 68.868 -0.100 0.000 0.905 184 T HN 0.446 nan 8.240 nan 0.000 0.516 185 Y N 0.480 120.808 120.300 0.046 0.000 2.545 185 Y HA 0.353 4.902 4.550 -0.000 0.000 0.324 185 Y C 1.857 177.747 175.900 -0.017 0.000 1.220 185 Y CA -1.002 57.088 58.100 -0.017 0.000 1.290 185 Y CB 0.917 39.319 38.460 -0.096 0.000 1.355 185 Y HN 0.541 nan 8.280 nan 0.000 0.516 186 S N -0.364 115.414 115.700 0.130 0.000 2.470 186 S HA -0.131 4.338 4.470 -0.000 0.000 0.225 186 S C 1.973 176.598 174.600 0.042 0.000 1.006 186 S CA 0.890 59.125 58.200 0.059 0.000 0.934 186 S CB -0.560 62.663 63.200 0.038 0.000 0.778 186 S HN 0.911 nan 8.310 nan 0.000 0.517 187 C N 0.992 120.313 119.300 0.034 0.000 2.413 187 C HA 0.037 4.496 4.460 -0.000 0.000 0.276 187 C C 1.133 176.124 174.990 0.001 0.000 1.248 187 C CA -0.878 58.127 59.018 -0.020 0.000 1.742 187 C CB -1.707 25.965 27.740 -0.113 0.000 2.017 187 C HN 0.546 nan 8.230 nan 0.000 0.481 188 C N -0.202 119.129 119.300 0.051 0.000 2.898 188 C HA 0.565 5.025 4.460 -0.000 0.000 0.304 188 C C -1.278 173.778 174.990 0.110 0.000 1.237 188 C CA -0.649 58.422 59.018 0.089 0.000 1.529 188 C CB 1.263 29.088 27.740 0.142 0.000 2.021 188 C HN 0.344 nan 8.230 nan 0.000 0.474 189 P HA 0.036 nan 4.420 nan 0.000 0.230 189 P C 0.326 177.616 177.300 -0.016 0.000 1.168 189 P CA 1.232 64.343 63.100 0.018 0.000 0.793 189 P CB 0.468 32.161 31.700 -0.012 0.000 0.851 190 E N 0.370 120.550 120.200 -0.032 0.000 2.602 190 E HA 0.487 4.836 4.350 -0.000 0.000 0.255 190 E C 0.042 176.586 176.600 -0.095 0.000 1.268 190 E CA -0.612 55.678 56.400 -0.183 0.000 1.007 190 E CB 0.560 29.964 29.700 -0.495 0.000 1.208 190 E HN -0.017 nan 8.360 nan 0.000 0.584 191 A N 0.627 123.337 122.820 -0.185 0.000 2.317 191 A HA 0.547 4.867 4.320 -0.000 0.000 0.327 191 A C -1.397 176.086 177.584 -0.168 0.000 1.178 191 A CA -0.461 51.530 52.037 -0.076 0.000 0.817 191 A CB 0.293 19.261 19.000 -0.053 0.000 1.189 191 A HN 0.470 nan 8.150 nan 0.000 0.489 192 Y N 0.994 121.402 120.300 0.181 0.000 2.352 192 Y HA 0.375 4.925 4.550 -0.000 0.000 0.339 192 Y C 0.571 176.621 175.900 0.250 0.000 0.992 192 Y CA -0.301 57.955 58.100 0.260 0.000 1.100 192 Y CB 1.625 40.289 38.460 0.340 0.000 1.192 192 Y HN 0.674 nan 8.280 nan 0.000 0.458 193 E N 2.630 123.016 120.200 0.309 0.000 2.266 193 E HA 0.285 4.635 4.350 -0.000 0.000 0.277 193 E C -1.233 175.518 176.600 0.253 0.000 1.018 193 E CA -0.582 55.954 56.400 0.228 0.000 0.840 193 E CB 1.170 30.957 29.700 0.145 0.000 1.082 193 E HN 0.693 nan 8.360 nan 0.000 0.395 194 D N -0.837 119.670 120.400 0.179 0.000 2.596 194 D HA 0.366 5.006 4.640 -0.000 0.000 0.234 194 D C -1.273 175.044 176.300 0.028 0.000 1.181 194 D CA -0.781 53.263 54.000 0.072 0.000 0.856 194 D CB 1.155 41.946 40.800 -0.016 0.000 1.498 194 D HN 0.094 nan 8.370 nan 0.000 0.446 195 V N 0.649 120.550 119.914 -0.023 0.000 2.394 195 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 195 V C -0.093 175.965 176.094 -0.060 0.000 1.031 195 V CA -0.623 61.664 62.300 -0.022 0.000 0.881 195 V CB 1.187 33.001 31.823 -0.015 0.000 0.982 195 V HN 0.638 nan 8.190 nan 0.000 0.451 196 E N 4.186 124.366 120.200 -0.033 0.000 2.081 196 E HA 0.418 4.768 4.350 -0.000 0.000 0.281 196 E C -1.258 175.318 176.600 -0.040 0.000 0.986 196 E CA -0.453 55.923 56.400 -0.040 0.000 0.796 196 E CB 1.473 31.169 29.700 -0.007 0.000 1.085 196 E HN 0.515 nan 8.360 nan 0.000 0.398 197 V N 3.976 123.850 119.914 -0.067 0.000 2.383 197 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 197 V C -0.120 175.947 176.094 -0.044 0.000 1.036 197 V CA -0.587 61.689 62.300 -0.040 0.000 0.889 197 V CB 1.410 33.206 31.823 -0.046 0.000 0.985 197 V HN 0.596 nan 8.190 nan 0.000 0.459 198 S N 6.002 121.684 115.700 -0.029 0.000 2.423 198 S HA 0.459 4.929 4.470 -0.000 0.000 0.317 198 S C -0.400 174.154 174.600 -0.077 0.000 1.065 198 S CA -0.366 57.805 58.200 -0.049 0.000 1.111 198 S CB 0.842 64.023 63.200 -0.032 0.000 0.968 198 S HN 0.584 nan 8.310 nan 0.000 0.474 199 L N 4.708 125.839 121.223 -0.154 0.000 2.270 199 L HA 0.459 4.799 4.340 -0.000 0.000 0.286 199 L C -0.285 176.546 176.870 -0.066 0.000 1.059 199 L CA -0.246 54.424 54.840 -0.283 0.000 0.839 199 L CB 0.141 41.767 42.059 -0.723 0.000 1.221 199 L HN 0.434 nan 8.230 nan 0.000 0.431 200 N N 5.389 124.055 118.700 -0.057 0.000 2.408 200 N HA 0.458 5.198 4.740 -0.000 0.000 0.257 200 N C -1.156 174.371 175.510 0.028 0.000 1.064 200 N CA -0.151 52.888 53.050 -0.019 0.000 0.952 200 N CB 0.242 38.694 38.487 -0.057 0.000 1.093 200 N HN 0.469 nan 8.380 nan 0.000 0.490 201 F N 1.198 121.038 119.950 -0.182 0.000 2.662 201 F HA 0.724 5.251 4.527 -0.000 0.000 0.312 201 F C -0.843 174.928 175.800 -0.049 0.000 1.113 201 F CA -1.277 56.628 58.000 -0.159 0.000 0.951 201 F CB 1.367 40.221 39.000 -0.245 0.000 1.344 201 F HN 0.398 nan 8.300 nan 0.000 0.462 202 R N 1.415 121.910 120.500 -0.009 0.000 2.739 202 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 202 R C -1.686 174.767 176.300 0.254 0.000 1.010 202 R CA -1.220 54.864 56.100 -0.027 0.000 0.897 202 R CB 1.939 32.204 30.300 -0.060 0.000 1.236 202 R HN 0.785 nan 8.270 nan 0.000 0.466 203 K N 2.054 122.578 120.400 0.207 0.000 2.401 203 K HA 0.069 4.388 4.320 -0.000 0.000 0.278 203 K C -0.549 176.038 176.600 -0.021 0.000 1.018 203 K CA 0.075 56.376 56.287 0.023 0.000 0.981 203 K CB 0.662 33.133 32.500 -0.048 0.000 0.933 203 K HN 0.464 nan 8.250 nan 0.000 0.477 204 K N 1.298 121.656 120.400 -0.069 0.000 2.382 204 K HA 0.051 4.371 4.320 -0.000 0.000 0.275 204 K C 0.545 177.119 176.600 -0.043 0.000 1.009 204 K CA -0.208 56.059 56.287 -0.033 0.000 0.970 204 K CB 0.773 33.255 32.500 -0.029 0.000 0.934 204 K HN 0.714 nan 8.250 nan 0.000 0.479 205 G N 0.000 108.786 108.800 -0.024 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925