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 1m19_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 638 P HA 0.000 nan 4.420 nan 0.000 0.216 638 P C 0.000 177.306 177.300 0.010 0.000 1.155 638 P CA 0.000 63.108 63.100 0.014 0.000 0.800 638 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 639 H N 3.397 122.419 119.070 -0.079 0.000 2.972 639 H HA 0.193 4.749 4.556 -0.000 0.000 0.343 639 H C -0.469 174.765 175.328 -0.157 0.000 1.054 639 H CA 0.653 56.618 56.048 -0.138 0.000 1.412 639 H CB 0.864 30.520 29.762 -0.177 0.000 1.385 639 H HN 0.227 nan 8.280 nan 0.000 0.600 640 R N 4.675 124.750 120.500 -0.708 0.000 2.510 640 R HA 0.089 4.429 4.340 -0.000 0.000 0.287 640 R C -1.211 174.770 176.300 -0.532 0.000 1.084 640 R CA -0.756 55.086 56.100 -0.430 0.000 0.934 640 R CB 0.948 31.121 30.300 -0.211 0.000 1.201 640 R HN 0.507 nan 8.270 nan 0.000 0.431 641 Y N 1.891 122.111 120.300 -0.134 0.000 2.397 641 Y HA 0.202 4.752 4.550 -0.000 0.000 0.335 641 Y C 1.546 177.408 175.900 -0.062 0.000 1.213 641 Y CA 0.269 58.329 58.100 -0.066 0.000 1.391 641 Y CB 0.659 39.130 38.460 0.018 0.000 1.293 641 Y HN 0.112 nan 8.280 nan 0.000 0.557 642 R N 2.879 123.445 120.500 0.109 0.000 2.615 642 R HA 0.207 4.547 4.340 -0.000 0.000 0.270 642 R C -2.454 173.883 176.300 0.061 0.000 1.081 642 R CA -1.737 54.393 56.100 0.050 0.000 1.154 642 R CB -0.170 30.147 30.300 0.030 0.000 1.063 642 R HN 0.371 nan 8.270 nan 0.000 0.519 643 P HA -0.014 nan 4.420 nan 0.000 0.263 643 P C 0.536 177.849 177.300 0.021 0.000 1.195 643 P CA 1.010 64.126 63.100 0.026 0.000 0.762 643 P CB 0.509 32.217 31.700 0.014 0.000 0.799 644 G N 2.337 111.146 108.800 0.016 0.000 2.284 644 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 644 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 644 G C 1.277 176.176 174.900 -0.001 0.000 1.009 644 G CA 0.400 45.504 45.100 0.006 0.000 0.625 644 G HN 0.433 nan 8.290 nan 0.000 0.501 645 T N 1.016 115.577 114.554 0.012 0.000 2.777 645 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 645 T C 2.463 177.108 174.700 -0.092 0.000 1.040 645 T CA 1.943 64.035 62.100 -0.014 0.000 1.141 645 T CB -0.145 68.758 68.868 0.059 0.000 0.868 645 T HN 0.302 nan 8.240 nan 0.000 0.444 646 V N 1.578 121.442 119.914 -0.083 0.000 2.488 646 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 646 V C 2.861 178.915 176.094 -0.067 0.000 1.046 646 V CA 1.284 63.513 62.300 -0.119 0.000 1.053 646 V CB -1.154 30.627 31.823 -0.070 0.000 0.679 646 V HN 0.485 nan 8.190 nan 0.000 0.458 647 A N 0.246 123.045 122.820 -0.034 0.000 1.883 647 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 647 A C 2.224 179.792 177.584 -0.026 0.000 1.186 647 A CA 1.963 53.987 52.037 -0.020 0.000 0.624 647 A CB -0.587 18.404 19.000 -0.016 0.000 0.822 647 A HN 0.496 nan 8.150 nan 0.000 0.444 648 L N -1.192 120.010 121.223 -0.036 0.000 2.046 648 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 648 L C 2.866 179.701 176.870 -0.059 0.000 1.077 648 L CA 1.495 56.312 54.840 -0.038 0.000 0.747 648 L CB -0.471 41.567 42.059 -0.035 0.000 0.896 648 L HN 0.354 nan 8.230 nan 0.000 0.432 649 R N -0.132 120.313 120.500 -0.091 0.000 2.120 649 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 649 R C 2.144 178.369 176.300 -0.126 0.000 1.123 649 R CA 1.290 57.318 56.100 -0.119 0.000 0.975 649 R CB -0.234 29.966 30.300 -0.165 0.000 0.866 649 R HN 0.480 nan 8.270 nan 0.000 0.446 650 E N 0.586 120.732 120.200 -0.090 0.000 2.047 650 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 650 E C 2.034 178.628 176.600 -0.010 0.000 0.987 650 E CA 0.944 57.305 56.400 -0.065 0.000 0.799 650 E CB -0.038 29.704 29.700 0.069 0.000 0.752 650 E HN 0.289 nan 8.360 nan 0.000 0.449 651 I N 0.909 121.490 120.570 0.018 0.000 2.208 651 I HA -0.323 3.846 4.170 -0.000 0.000 0.245 651 I C 2.477 178.591 176.117 -0.005 0.000 1.097 651 I CA 1.263 62.583 61.300 0.034 0.000 1.363 651 I CB -0.276 37.729 38.000 0.008 0.000 1.051 651 I HN 0.077 nan 8.210 nan 0.000 0.413 652 R N 0.263 120.732 120.500 -0.051 0.000 2.075 652 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 652 R C 2.444 178.679 176.300 -0.108 0.000 1.126 652 R CA 1.278 57.338 56.100 -0.066 0.000 0.963 652 R CB -0.445 29.814 30.300 -0.068 0.000 0.858 652 R HN 0.422 nan 8.270 nan 0.000 0.435 653 R N 0.388 120.766 120.500 -0.203 0.000 2.066 653 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 653 R C 1.570 177.676 176.300 -0.323 0.000 1.131 653 R CA 1.524 57.435 56.100 -0.315 0.000 0.955 653 R CB -0.297 29.710 30.300 -0.489 0.000 0.851 653 R HN 0.189 nan 8.270 nan 0.000 0.432 654 Y N 1.217 121.498 120.300 -0.032 0.000 2.314 654 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 654 Y C 2.283 178.170 175.900 -0.022 0.000 1.129 654 Y CA 0.927 59.010 58.100 -0.028 0.000 1.201 654 Y CB -0.239 38.201 38.460 -0.034 0.000 0.999 654 Y HN 0.173 nan 8.280 nan 0.000 0.541 655 Q N 0.005 119.857 119.800 0.087 0.000 2.436 655 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 655 Q C 1.954 177.968 176.000 0.025 0.000 0.965 655 Q CA 0.844 56.678 55.803 0.052 0.000 0.910 655 Q CB 0.039 28.795 28.738 0.030 0.000 0.980 655 Q HN 0.434 nan 8.270 nan 0.000 0.491 656 K N 0.463 120.865 120.400 0.003 0.000 2.284 656 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 656 K C 0.673 177.274 176.600 0.002 0.000 1.048 656 K CA 0.460 56.741 56.287 -0.010 0.000 0.987 656 K CB 0.470 32.946 32.500 -0.040 0.000 0.800 656 K HN 0.100 nan 8.250 nan 0.000 0.486 657 S N -0.971 114.742 115.700 0.022 0.000 2.745 657 S HA 0.174 4.643 4.470 -0.000 0.000 0.292 657 S C 0.697 175.326 174.600 0.049 0.000 1.133 657 S CA -0.234 57.986 58.200 0.034 0.000 0.998 657 S CB 1.511 64.740 63.200 0.049 0.000 1.087 657 S HN 0.213 nan 8.310 nan 0.000 0.551 658 T N -3.043 111.533 114.554 0.037 0.000 3.043 658 T HA 0.249 4.599 4.350 -0.000 0.000 0.272 658 T C -0.005 174.708 174.700 0.021 0.000 0.990 658 T CA -0.348 61.768 62.100 0.027 0.000 0.897 658 T CB -0.699 68.178 68.868 0.015 0.000 1.111 658 T HN 0.806 nan 8.240 nan 0.000 0.529 659 E N 2.276 122.495 120.200 0.031 0.000 2.442 659 E HA 0.299 4.649 4.350 -0.000 0.000 0.262 659 E C -0.287 176.312 176.600 -0.001 0.000 1.004 659 E CA -0.460 55.951 56.400 0.019 0.000 0.928 659 E CB 0.401 30.124 29.700 0.039 0.000 0.937 659 E HN 0.353 nan 8.360 nan 0.000 0.446 660 L N 3.274 124.479 121.223 -0.029 0.000 2.490 660 L HA -0.078 4.262 4.340 -0.000 0.000 0.274 660 L C 0.972 177.803 176.870 -0.064 0.000 1.201 660 L CA 0.109 54.909 54.840 -0.067 0.000 0.869 660 L CB 0.208 42.207 42.059 -0.101 0.000 1.123 660 L HN 0.685 nan 8.230 nan 0.000 0.484 661 L N 4.263 125.432 121.223 -0.091 0.000 2.554 661 L HA 0.241 4.580 4.340 -0.000 0.000 0.225 661 L C 0.517 177.331 176.870 -0.094 0.000 1.104 661 L CA 0.169 54.940 54.840 -0.116 0.000 0.866 661 L CB 0.147 42.090 42.059 -0.192 0.000 1.047 661 L HN 0.503 nan 8.230 nan 0.000 0.468 662 I N 0.288 120.808 120.570 -0.083 0.000 2.428 662 I HA 0.226 4.395 4.170 -0.000 0.000 0.296 662 I C 0.230 176.334 176.117 -0.021 0.000 0.985 662 I CA -0.921 60.357 61.300 -0.037 0.000 1.260 662 I CB 1.072 39.060 38.000 -0.019 0.000 1.389 662 I HN 0.012 nan 8.210 nan 0.000 0.484 663 R N 4.294 124.804 120.500 0.016 0.000 2.756 663 R HA 0.007 4.347 4.340 -0.000 0.000 0.264 663 R C 1.001 177.331 176.300 0.050 0.000 1.026 663 R CA -0.010 56.104 56.100 0.025 0.000 1.121 663 R CB 0.221 30.541 30.300 0.032 0.000 0.999 663 R HN 0.627 nan 8.270 nan 0.000 0.449 664 K N 1.230 121.653 120.400 0.039 0.000 2.007 664 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 664 K C 1.843 178.499 176.600 0.093 0.000 1.047 664 K CA 0.943 57.266 56.287 0.060 0.000 0.937 664 K CB -0.061 32.458 32.500 0.031 0.000 0.718 664 K HN 0.288 nan 8.250 nan 0.000 0.438 665 L N 1.678 122.935 121.223 0.057 0.000 2.017 665 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 665 L C -1.263 175.631 176.870 0.041 0.000 1.073 665 L CA 1.679 56.544 54.840 0.041 0.000 0.745 665 L CB -1.090 40.983 42.059 0.024 0.000 0.894 665 L HN 0.113 nan 8.230 nan 0.000 0.432 666 P HA -0.199 nan 4.420 nan 0.000 0.218 666 P C 1.613 178.944 177.300 0.051 0.000 1.148 666 P CA 1.454 64.579 63.100 0.040 0.000 0.822 666 P CB -0.205 31.526 31.700 0.052 0.000 0.784 667 F N 0.410 120.340 119.950 -0.034 0.000 2.163 667 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 667 F C 2.458 178.214 175.800 -0.074 0.000 1.094 667 F CA 1.369 59.343 58.000 -0.044 0.000 1.290 667 F CB -0.617 38.361 39.000 -0.036 0.000 1.017 667 F HN -0.169 nan 8.300 nan 0.000 0.483 668 Q N 0.259 120.080 119.800 0.034 0.000 2.135 668 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 668 Q C 2.365 178.240 176.000 -0.208 0.000 0.981 668 Q CA 1.778 57.514 55.803 -0.111 0.000 0.856 668 Q CB -0.152 28.568 28.738 -0.029 0.000 0.902 668 Q HN 0.389 nan 8.270 nan 0.000 0.425 669 R N -0.241 120.176 120.500 -0.137 0.000 2.075 669 R HA -0.135 4.204 4.340 -0.000 0.000 0.232 669 R C 2.388 178.585 176.300 -0.172 0.000 1.126 669 R CA 1.181 57.208 56.100 -0.122 0.000 0.963 669 R CB -0.356 29.902 30.300 -0.069 0.000 0.858 669 R HN 0.292 nan 8.270 nan 0.000 0.435 670 L N 0.766 121.852 121.223 -0.229 0.000 2.017 670 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 670 L C 2.069 178.743 176.870 -0.327 0.000 1.073 670 L CA 1.644 56.325 54.840 -0.265 0.000 0.745 670 L CB -0.521 41.352 42.059 -0.310 0.000 0.894 670 L HN -0.105 nan 8.230 nan 0.000 0.432 671 V N 0.599 120.211 119.914 -0.504 0.000 2.287 671 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 671 V C 2.860 178.780 176.094 -0.291 0.000 1.053 671 V CA 2.115 64.142 62.300 -0.456 0.000 1.027 671 V CB -0.835 30.615 31.823 -0.621 0.000 0.646 671 V HN 0.497 nan 8.190 nan 0.000 0.447 672 R N 0.095 120.424 120.500 -0.285 0.000 2.091 672 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 672 R C 2.194 178.483 176.300 -0.018 0.000 1.136 672 R CA 1.788 57.828 56.100 -0.099 0.000 0.959 672 R CB -0.797 29.465 30.300 -0.064 0.000 0.856 672 R HN 0.726 nan 8.270 nan 0.000 0.437 673 E N 0.971 121.129 120.200 -0.070 0.000 2.077 673 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 673 E C 2.080 178.645 176.600 -0.059 0.000 0.989 673 E CA 0.988 57.353 56.400 -0.058 0.000 0.800 673 E CB -0.034 29.619 29.700 -0.078 0.000 0.746 673 E HN 0.292 nan 8.360 nan 0.000 0.452 674 I N 0.897 121.428 120.570 -0.065 0.000 2.252 674 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 674 I C 2.591 178.731 176.117 0.039 0.000 1.102 674 I CA 0.979 62.242 61.300 -0.061 0.000 1.385 674 I CB -0.277 37.712 38.000 -0.018 0.000 1.064 674 I HN 0.190 nan 8.210 nan 0.000 0.414 675 A N 0.011 122.932 122.820 0.168 0.000 1.898 675 A HA -0.278 4.041 4.320 -0.000 0.000 0.216 675 A C 2.305 180.020 177.584 0.219 0.000 1.181 675 A CA 1.747 53.981 52.037 0.328 0.000 0.620 675 A CB -0.699 18.588 19.000 0.478 0.000 0.819 675 A HN 0.504 nan 8.150 nan 0.000 0.442 676 Q N -0.399 119.475 119.800 0.123 0.000 2.124 676 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 676 Q C 0.960 176.968 176.000 0.013 0.000 0.977 676 Q CA 1.764 57.608 55.803 0.068 0.000 0.850 676 Q CB -0.164 28.597 28.738 0.038 0.000 0.901 676 Q HN 0.572 nan 8.270 nan 0.000 0.429 677 D N -0.643 119.716 120.400 -0.067 0.000 2.310 677 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 677 D C 1.098 177.276 176.300 -0.203 0.000 0.965 677 D CA 0.791 54.689 54.000 -0.171 0.000 0.879 677 D CB 0.013 40.645 40.800 -0.280 0.000 0.921 677 D HN 0.295 nan 8.370 nan 0.000 0.510 678 F N 0.200 120.154 119.950 0.007 0.000 2.374 678 F HA 0.161 4.688 4.527 -0.000 0.000 0.291 678 F C 0.904 176.703 175.800 -0.002 0.000 1.084 678 F CA 0.222 58.223 58.000 0.002 0.000 1.413 678 F CB 0.388 39.391 39.000 0.005 0.000 1.099 678 F HN -0.280 nan 8.300 nan 0.000 0.534 679 K N 0.033 120.550 120.400 0.195 0.000 2.571 679 K HA 0.266 4.586 4.320 -0.000 0.000 0.252 679 K C -0.567 176.073 176.600 0.067 0.000 0.956 679 K CA -0.393 55.954 56.287 0.101 0.000 0.822 679 K CB 0.879 33.425 32.500 0.076 0.000 1.286 679 K HN 0.039 nan 8.250 nan 0.000 0.439 680 T N 0.575 115.153 114.554 0.040 0.000 2.882 680 T HA 0.357 4.707 4.350 -0.000 0.000 0.287 680 T C -0.315 174.397 174.700 0.020 0.000 1.014 680 T CA 0.019 62.137 62.100 0.030 0.000 1.049 680 T CB 0.556 69.435 68.868 0.018 0.000 1.001 680 T HN 0.682 nan 8.240 nan 0.000 0.525 681 D N -0.765 119.647 120.400 0.021 0.000 3.068 681 D HA -0.127 4.513 4.640 -0.000 0.000 0.218 681 D C -0.331 175.965 176.300 -0.007 0.000 1.145 681 D CA 0.513 54.519 54.000 0.010 0.000 0.896 681 D CB -1.761 39.040 40.800 0.002 0.000 1.105 681 D HN 0.607 nan 8.370 nan 0.000 0.423 682 L N 0.308 121.526 121.223 -0.008 0.000 2.350 682 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 682 L C 1.262 178.095 176.870 -0.063 0.000 1.099 682 L CA -0.347 54.441 54.840 -0.087 0.000 0.808 682 L CB 0.957 42.924 42.059 -0.154 0.000 1.149 682 L HN -0.211 nan 8.230 nan 0.000 0.442 683 R N 1.960 122.381 120.500 -0.131 0.000 2.856 683 R HA 0.618 4.958 4.340 -0.000 0.000 0.258 683 R C -1.392 174.798 176.300 -0.184 0.000 1.066 683 R CA -0.764 55.318 56.100 -0.029 0.000 1.045 683 R CB 1.781 32.074 30.300 -0.012 0.000 1.178 683 R HN 0.294 nan 8.270 nan 0.000 0.499 684 F N 0.420 120.377 119.950 0.013 0.000 2.557 684 F HA 0.263 4.790 4.527 -0.000 0.000 0.316 684 F C 0.412 176.224 175.800 0.019 0.000 1.141 684 F CA -0.677 57.333 58.000 0.017 0.000 0.922 684 F CB 2.030 41.043 39.000 0.021 0.000 1.194 684 F HN 0.163 nan 8.300 nan 0.000 0.443 685 Q N 1.215 121.125 119.800 0.183 0.000 2.361 685 Q HA 0.079 4.418 4.340 -0.000 0.000 0.276 685 Q C 1.215 177.309 176.000 0.158 0.000 1.022 685 Q CA 0.376 56.254 55.803 0.125 0.000 0.898 685 Q CB 1.173 29.962 28.738 0.085 0.000 1.246 685 Q HN 0.886 nan 8.270 nan 0.000 0.410 686 S N 0.188 115.953 115.700 0.109 0.000 2.419 686 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 686 S C 1.785 176.437 174.600 0.085 0.000 1.016 686 S CA 1.342 59.597 58.200 0.092 0.000 0.974 686 S CB -0.192 63.045 63.200 0.063 0.000 0.786 686 S HN 0.686 nan 8.310 nan 0.000 0.492 687 S N 1.899 117.646 115.700 0.079 0.000 2.481 687 S HA 0.272 4.742 4.470 -0.000 0.000 0.231 687 S C 1.941 176.594 174.600 0.089 0.000 0.996 687 S CA 0.468 58.709 58.200 0.067 0.000 0.942 687 S CB -0.613 62.617 63.200 0.051 0.000 0.768 687 S HN 0.744 nan 8.310 nan 0.000 0.520 688 A N 1.575 124.475 122.820 0.134 0.000 1.929 688 A HA 0.141 4.460 4.320 -0.000 0.000 0.216 688 A C 2.329 180.018 177.584 0.174 0.000 1.176 688 A CA 1.384 53.529 52.037 0.181 0.000 0.628 688 A CB -0.938 18.242 19.000 0.300 0.000 0.816 688 A HN 0.430 nan 8.150 nan 0.000 0.444 689 V N -0.041 119.955 119.914 0.136 0.000 2.427 689 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 689 V C 2.638 178.814 176.094 0.137 0.000 1.051 689 V CA 1.843 64.194 62.300 0.084 0.000 1.048 689 V CB -0.637 31.183 31.823 -0.006 0.000 0.666 689 V HN 0.473 nan 8.190 nan 0.000 0.456 690 M N 0.012 119.660 119.600 0.080 0.000 2.132 690 M HA -0.071 4.408 4.480 -0.000 0.000 0.263 690 M C 2.417 178.728 176.300 0.019 0.000 1.065 690 M CA 2.055 57.372 55.300 0.029 0.000 1.122 690 M CB -1.615 30.996 32.600 0.020 0.000 1.365 690 M HN 0.384 nan 8.290 nan 0.000 0.411 691 A N 0.313 123.164 122.820 0.051 0.000 1.902 691 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 691 A C 2.343 179.963 177.584 0.060 0.000 1.181 691 A CA 1.393 53.458 52.037 0.047 0.000 0.623 691 A CB -0.964 18.072 19.000 0.059 0.000 0.818 691 A HN 0.469 nan 8.150 nan 0.000 0.443 692 L N -1.116 120.179 121.223 0.119 0.000 2.083 692 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 692 L C 2.876 179.835 176.870 0.148 0.000 1.083 692 L CA 1.751 56.704 54.840 0.187 0.000 0.752 692 L CB -0.418 41.805 42.059 0.274 0.000 0.899 692 L HN 0.554 nan 8.230 nan 0.000 0.433 693 Q N -0.347 119.428 119.800 -0.042 0.000 2.123 693 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 693 Q C 2.106 177.920 176.000 -0.310 0.000 0.966 693 Q CA 1.029 56.458 55.803 -0.624 0.000 0.845 693 Q CB 0.236 28.457 28.738 -0.862 0.000 0.907 693 Q HN 0.405 nan 8.270 nan 0.000 0.439 694 E N 0.019 120.135 120.200 -0.141 0.000 2.106 694 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 694 E C 1.811 178.393 176.600 -0.029 0.000 0.984 694 E CA 1.045 57.399 56.400 -0.076 0.000 0.806 694 E CB -0.097 29.581 29.700 -0.036 0.000 0.750 694 E HN 0.422 nan 8.360 nan 0.000 0.458 695 A N 0.920 123.739 122.820 -0.001 0.000 1.930 695 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 695 A C 2.476 180.101 177.584 0.069 0.000 1.175 695 A CA 1.573 53.632 52.037 0.037 0.000 0.627 695 A CB -0.324 18.699 19.000 0.040 0.000 0.815 695 A HN 0.140 nan 8.150 nan 0.000 0.443 696 S N -0.201 115.532 115.700 0.055 0.000 2.368 696 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 696 S C 1.843 176.513 174.600 0.116 0.000 1.029 696 S CA 1.340 59.608 58.200 0.114 0.000 0.988 696 S CB -0.276 63.027 63.200 0.173 0.000 0.838 696 S HN 0.685 nan 8.310 nan 0.000 0.462 697 E N 1.405 121.604 120.200 -0.001 0.000 2.072 697 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 697 E C 2.365 178.989 176.600 0.041 0.000 0.985 697 E CA 0.948 57.350 56.400 0.003 0.000 0.801 697 E CB -0.246 29.410 29.700 -0.072 0.000 0.750 697 E HN 0.495 nan 8.360 nan 0.000 0.452 698 A N 1.007 123.854 122.820 0.045 0.000 1.933 698 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 698 A C 2.038 179.660 177.584 0.064 0.000 1.175 698 A CA 1.364 53.429 52.037 0.048 0.000 0.628 698 A CB -0.723 18.306 19.000 0.047 0.000 0.814 698 A HN 0.424 nan 8.150 nan 0.000 0.444 699 Y N 0.370 120.662 120.300 -0.013 0.000 2.200 699 Y HA -0.083 4.467 4.550 -0.000 0.000 0.290 699 Y C 1.842 177.710 175.900 -0.052 0.000 1.137 699 Y CA 1.759 59.844 58.100 -0.025 0.000 1.163 699 Y CB -0.216 38.233 38.460 -0.017 0.000 0.988 699 Y HN 0.198 nan 8.280 nan 0.000 0.518 700 L N -1.188 119.986 121.223 -0.080 0.000 2.109 700 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 700 L C 2.374 179.145 176.870 -0.165 0.000 1.086 700 L CA 0.772 55.467 54.840 -0.241 0.000 0.760 700 L CB -0.690 41.363 42.059 -0.010 0.000 0.910 700 L HN 0.100 nan 8.230 nan 0.000 0.437 701 V N 0.362 120.285 119.914 0.015 0.000 2.287 701 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 701 V C 2.770 178.874 176.094 0.016 0.000 1.053 701 V CA 1.998 64.356 62.300 0.097 0.000 1.027 701 V CB -0.834 31.025 31.823 0.060 0.000 0.646 701 V HN 0.492 nan 8.190 nan 0.000 0.447 702 A N -0.546 122.227 122.820 -0.079 0.000 1.930 702 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 702 A C 2.133 179.612 177.584 -0.175 0.000 1.175 702 A CA 1.910 53.887 52.037 -0.100 0.000 0.627 702 A CB -0.518 18.424 19.000 -0.097 0.000 0.815 702 A HN 0.455 nan 8.150 nan 0.000 0.443 703 L N -1.536 119.470 121.223 -0.361 0.000 2.056 703 L HA -0.039 4.300 4.340 -0.000 0.000 0.207 703 L C 2.087 178.774 176.870 -0.304 0.000 1.078 703 L CA 1.831 56.411 54.840 -0.434 0.000 0.749 703 L CB -0.755 40.873 42.059 -0.717 0.000 0.901 703 L HN 0.331 nan 8.230 nan 0.000 0.433 704 F N 0.477 120.352 119.950 -0.125 0.000 2.171 704 F HA -0.165 4.361 4.527 -0.000 0.000 0.300 704 F C 2.410 178.176 175.800 -0.056 0.000 1.090 704 F CA 1.483 59.438 58.000 -0.074 0.000 1.293 704 F CB -0.696 38.268 39.000 -0.060 0.000 1.013 704 F HN 0.232 nan 8.300 nan 0.000 0.486 705 E N -0.006 120.262 120.200 0.113 0.000 2.031 705 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 705 E C 1.789 178.405 176.600 0.026 0.000 0.994 705 E CA 1.532 57.966 56.400 0.056 0.000 0.800 705 E CB -0.256 29.458 29.700 0.022 0.000 0.752 705 E HN 0.328 nan 8.360 nan 0.000 0.447 706 D N 0.006 120.397 120.400 -0.014 0.000 2.144 706 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 706 D C 1.958 178.252 176.300 -0.010 0.000 0.978 706 D CA 1.119 55.103 54.000 -0.027 0.000 0.833 706 D CB -0.429 40.335 40.800 -0.060 0.000 0.961 706 D HN 0.085 nan 8.370 nan 0.000 0.470 707 T N 0.709 115.264 114.554 0.001 0.000 2.746 707 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 707 T C 1.741 176.479 174.700 0.063 0.000 1.039 707 T CA 1.184 63.303 62.100 0.032 0.000 1.142 707 T CB -0.247 68.661 68.868 0.066 0.000 0.866 707 T HN 0.052 nan 8.240 nan 0.000 0.444 708 N N 0.932 119.680 118.700 0.080 0.000 2.166 708 N HA 0.017 4.757 4.740 -0.000 0.000 0.186 708 N C 1.706 177.246 175.510 0.049 0.000 1.019 708 N CA 0.964 54.053 53.050 0.066 0.000 0.856 708 N CB -0.438 38.087 38.487 0.062 0.000 0.993 708 N HN 0.341 nan 8.380 nan 0.000 0.426 709 L N -0.601 120.644 121.223 0.037 0.000 2.093 709 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 709 L C 2.305 179.204 176.870 0.048 0.000 1.085 709 L CA 0.751 55.611 54.840 0.034 0.000 0.755 709 L CB -0.415 41.649 42.059 0.009 0.000 0.904 709 L HN 0.308 nan 8.230 nan 0.000 0.435 710 C N -0.394 118.926 119.300 0.033 0.000 2.446 710 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 710 C C 3.132 178.176 174.990 0.090 0.000 1.275 710 C CA 0.666 59.712 59.018 0.046 0.000 1.727 710 C CB -1.003 26.749 27.740 0.020 0.000 2.010 710 C HN 0.615 nan 8.230 nan 0.000 0.486 711 A N 0.598 123.460 122.820 0.070 0.000 1.877 711 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 711 A C 2.010 179.634 177.584 0.067 0.000 1.186 711 A CA 1.635 53.710 52.037 0.064 0.000 0.620 711 A CB -0.628 18.403 19.000 0.051 0.000 0.822 711 A HN 0.587 nan 8.150 nan 0.000 0.443 712 I N -1.270 119.341 120.570 0.069 0.000 2.286 712 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 712 I C 2.455 178.622 176.117 0.083 0.000 1.115 712 I CA 1.758 63.095 61.300 0.062 0.000 1.392 712 I CB -0.438 37.596 38.000 0.055 0.000 1.065 712 I HN 0.552 nan 8.210 nan 0.000 0.418 713 H N 1.236 120.311 119.070 0.008 0.000 2.422 713 H HA -0.075 4.480 4.556 -0.000 0.000 0.298 713 H C 1.907 177.239 175.328 0.007 0.000 1.098 713 H CA 1.531 57.583 56.048 0.007 0.000 1.315 713 H CB 0.109 29.875 29.762 0.006 0.000 1.382 713 H HN 0.305 nan 8.280 nan 0.000 0.523 714 A N 0.121 122.964 122.820 0.038 0.000 2.327 714 A HA 0.141 4.461 4.320 -0.000 0.000 0.228 714 A C 0.432 178.000 177.584 -0.028 0.000 1.275 714 A CA 0.214 52.240 52.037 -0.018 0.000 0.875 714 A CB -0.108 18.914 19.000 0.036 0.000 0.925 714 A HN 0.415 nan 8.150 nan 0.000 0.493 715 K N -0.832 119.550 120.400 -0.030 0.000 3.230 715 K HA -0.171 4.149 4.320 -0.000 0.000 0.285 715 K C -0.234 176.364 176.600 -0.003 0.000 1.196 715 K CA 1.084 57.359 56.287 -0.021 0.000 0.838 715 K CB -1.855 30.626 32.500 -0.032 0.000 1.262 715 K HN 0.752 nan 8.250 nan 0.000 0.492 716 R N -0.277 120.229 120.500 0.010 0.000 2.873 716 R HA 0.510 4.849 4.340 -0.000 0.000 0.264 716 R C 1.402 177.712 176.300 0.017 0.000 1.026 716 R CA -0.121 55.987 56.100 0.013 0.000 1.002 716 R CB 1.366 31.677 30.300 0.018 0.000 1.174 716 R HN 0.009 nan 8.270 nan 0.000 0.488 717 V N -3.131 116.791 119.914 0.014 0.000 3.477 717 V HA 0.266 4.386 4.120 -0.000 0.000 0.297 717 V C -0.014 176.088 176.094 0.012 0.000 1.433 717 V CA 0.001 62.309 62.300 0.013 0.000 1.052 717 V CB 1.049 32.877 31.823 0.008 0.000 0.895 717 V HN 0.551 nan 8.190 nan 0.000 0.438 718 T N 4.380 118.943 114.554 0.015 0.000 2.779 718 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 718 T C -0.018 174.697 174.700 0.027 0.000 0.987 718 T CA -0.177 61.932 62.100 0.014 0.000 0.966 718 T CB 1.669 70.545 68.868 0.013 0.000 0.933 718 T HN 0.527 nan 8.240 nan 0.000 0.442 719 I N 1.183 121.773 120.570 0.033 0.000 2.638 719 I HA 0.637 4.807 4.170 -0.000 0.000 0.286 719 I C -0.253 175.898 176.117 0.056 0.000 1.088 719 I CA -0.531 60.804 61.300 0.058 0.000 1.397 719 I CB 0.541 38.601 38.000 0.099 0.000 1.414 719 I HN 0.475 nan 8.210 nan 0.000 0.566 720 M N 4.163 123.798 119.600 0.058 0.000 2.631 720 M HA 0.383 4.863 4.480 -0.000 0.000 0.288 720 M C -2.059 174.272 176.300 0.052 0.000 1.260 720 M CA -1.403 53.926 55.300 0.050 0.000 0.842 720 M CB 2.341 34.963 32.600 0.037 0.000 1.743 720 M HN 0.261 nan 8.290 nan 0.000 0.461 721 P HA -0.212 nan 4.420 nan 0.000 0.216 721 P C 0.681 177.998 177.300 0.028 0.000 1.150 721 P CA 1.514 64.637 63.100 0.037 0.000 0.843 721 P CB -0.087 31.631 31.700 0.031 0.000 0.787 722 K N -1.046 119.371 120.400 0.027 0.000 2.362 722 K HA -0.124 4.196 4.320 -0.000 0.000 0.200 722 K C 1.082 177.696 176.600 0.024 0.000 1.046 722 K CA 1.407 57.708 56.287 0.023 0.000 0.952 722 K CB -0.549 31.965 32.500 0.024 0.000 0.753 722 K HN 0.101 nan 8.250 nan 0.000 0.466 723 D N 1.540 121.958 120.400 0.030 0.000 2.137 723 D HA -0.006 4.633 4.640 -0.000 0.000 0.202 723 D C 2.067 178.374 176.300 0.011 0.000 0.970 723 D CA 0.896 54.913 54.000 0.029 0.000 0.837 723 D CB -0.035 40.793 40.800 0.046 0.000 0.981 723 D HN 0.260 nan 8.370 nan 0.000 0.475 724 I N 0.967 121.542 120.570 0.008 0.000 2.286 724 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 724 I C 2.370 178.471 176.117 -0.026 0.000 1.115 724 I CA 1.090 62.373 61.300 -0.028 0.000 1.392 724 I CB -0.180 37.800 38.000 -0.034 0.000 1.065 724 I HN -0.052 nan 8.210 nan 0.000 0.418 725 Q N 0.354 120.150 119.800 -0.007 0.000 2.079 725 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 725 Q C 2.413 178.410 176.000 -0.004 0.000 0.974 725 Q CA 1.216 57.018 55.803 -0.002 0.000 0.840 725 Q CB -0.081 28.661 28.738 0.006 0.000 0.898 725 Q HN 0.493 nan 8.270 nan 0.000 0.430 726 L N 0.277 121.498 121.223 -0.003 0.000 2.046 726 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 726 L C 2.182 179.040 176.870 -0.019 0.000 1.077 726 L CA 1.604 56.440 54.840 -0.007 0.000 0.747 726 L CB -0.594 41.464 42.059 -0.003 0.000 0.896 726 L HN 0.267 nan 8.230 nan 0.000 0.432 727 A N -0.137 122.668 122.820 -0.026 0.000 1.902 727 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 727 A C 2.265 179.828 177.584 -0.035 0.000 1.181 727 A CA 1.296 53.309 52.037 -0.039 0.000 0.623 727 A CB -0.476 18.489 19.000 -0.057 0.000 0.818 727 A HN 0.418 nan 8.150 nan 0.000 0.443 728 R N -1.322 119.162 120.500 -0.027 0.000 2.092 728 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 728 R C 2.372 178.673 176.300 0.000 0.000 1.119 728 R CA 0.963 57.058 56.100 -0.008 0.000 0.970 728 R CB -0.326 29.976 30.300 0.003 0.000 0.864 728 R HN 0.309 nan 8.270 nan 0.000 0.440 729 R N 1.400 121.898 120.500 -0.004 0.000 2.066 729 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 729 R C 2.060 178.357 176.300 -0.005 0.000 1.131 729 R CA 1.271 57.370 56.100 -0.001 0.000 0.955 729 R CB -0.524 29.775 30.300 -0.002 0.000 0.851 729 R HN 0.117 nan 8.270 nan 0.000 0.432 730 I N 0.750 121.312 120.570 -0.013 0.000 2.286 730 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 730 I C 2.116 178.226 176.117 -0.012 0.000 1.115 730 I CA 1.102 62.392 61.300 -0.017 0.000 1.392 730 I CB -0.890 37.092 38.000 -0.030 0.000 1.065 730 I HN 0.134 nan 8.210 nan 0.000 0.418 731 R N 0.473 120.967 120.500 -0.009 0.000 2.285 731 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 731 R C 1.404 177.709 176.300 0.009 0.000 1.068 731 R CA 0.733 56.833 56.100 -0.001 0.000 1.004 731 R CB -0.177 30.125 30.300 0.005 0.000 0.873 731 R HN 0.535 nan 8.270 nan 0.000 0.467 732 G N 0.853 109.657 108.800 0.007 0.000 2.136 732 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 732 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 732 G C 0.411 175.320 174.900 0.016 0.000 0.989 732 G CA 0.372 45.478 45.100 0.010 0.000 0.682 732 G HN 0.445 nan 8.290 nan 0.000 0.522 733 E N -0.692 119.522 120.200 0.023 0.000 2.478 733 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 733 E C 1.362 177.976 176.600 0.023 0.000 1.045 733 E CA 0.203 56.623 56.400 0.032 0.000 0.868 733 E CB 0.306 30.042 29.700 0.060 0.000 0.885 733 E HN 0.443 nan 8.360 nan 0.000 0.505 734 R N -0.320 120.190 120.500 0.016 0.000 2.771 734 R HA 0.554 4.893 4.340 -0.000 0.000 0.274 734 R C -0.812 175.493 176.300 0.009 0.000 0.987 734 R CA -0.582 55.526 56.100 0.013 0.000 0.908 734 R CB 1.925 32.232 30.300 0.012 0.000 1.213 734 R HN -0.025 nan 8.270 nan 0.000 0.468 735 A N 0.000 122.825 122.820 0.008 0.000 2.254 735 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 735 A CA 0.000 52.041 52.037 0.006 0.000 0.836 735 A CB 0.000 19.004 19.000 0.006 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486